# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_JAT83
_database_code_depnum_ccdc_archive 'CCDC 2253658'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2023-04-03 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 19 fevrier 2021                                          #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C39 H39 Cl2 N O Ru'
_chemical_formula_sum            'C39 H39 Cl2 N O Ru'
_chemical_formula_weight         709.68
_chemical_compound_source        'synthesis as described'

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


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
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                   19.3116(15)
_cell_length_b                   24.5754(19)
_cell_length_c                   16.7833(11)
_cell_angle_alpha                90
_cell_angle_beta                 106.051(2)
_cell_angle_gamma                90
_cell_volume                     7654.7(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9873
_cell_measurement_theta_min      2.3461
_cell_measurement_theta_max      27.5268
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      -0.0085120
_diffrn_orient_matrix_UB_21      -0.0077088
_diffrn_orient_matrix_UB_31      -0.0609274
_diffrn_orient_matrix_UB_12      0.0380741
_diffrn_orient_matrix_UB_22      0.0125841
_diffrn_orient_matrix_UB_32      -0.0069114
_diffrn_orient_matrix_UB_13      0.0147853
_diffrn_orient_matrix_UB_23      -0.0506737
_diffrn_orient_matrix_UB_33      -0.0108151


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

_exptl_crystal_description       plate
_exptl_crystal_colour            bronze
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.460
_exptl_crystal_size_min          0.020
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2928
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.577
_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  0.723
_exptl_absorpt_correction_T_max  0.989

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

# Software                   : BIS V6.2.1/2016-03-01                           #
# Number of scans            :        2                                        #
# Total number of frames [*] :      368                                        #
# Total length of scans  [*] :   184.00 (deg.)                                 #
# Rotation speed         [*] :   120.00 sec./deg.                              #
# Total exposition time  [*] :      6 h   8.0 min.                             #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
# Measurement mode           : shutterless mode                                #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range  Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Phi     60.0  0.50    34.0   368  184.0    0.3  270.9   20.0   23.0 150.0 #
#  2 Fast    10.0  1.00    34.0   180  180.0    0.0  360.0    0.0   54.7 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_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           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0747
_diffrn_reflns_av_r_equivalents  0.0643
_diffrn_reflns_number            46741
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.062
_diffrn_reflns_theta_max         27.566
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.949
_reflns_number_total             16790
_reflns_number_gt                12650
_reflns_threshold_expression     >2sigma(I)

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

;

#------------------------------------------------------------------------------#
#                            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 2018_2 (Sheldrick, 2018)'
_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, 2020)'

#------------------------------------------------------------------------------#
#                            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)+(0.0477P)²+98.9869P] 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         16790
_refine_ls_number_parameters     807
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0819
_refine_ls_wR_factor_ref         0.2096
_refine_ls_wR_factor_gt          0.1911
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.337
_refine_diff_density_min         -1.445
_refine_diff_density_rms         0.146

#------------------------------------------------------------------------------#
#               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 0.21226(3) 0.12354(2) 0.33211(3) 0.02060(12) Uani 1 1 d . . . . .
Cl1 Cl 0.27169(9) 0.16386(6) 0.45820(9) 0.0274(3) Uani 1 1 d . . . . .
Cl2 Cl 0.19981(9) 0.05276(6) 0.23684(10) 0.0309(3) Uani 1 1 d . . . . .
C1 C 0.1186(3) 0.1423(2) 0.3267(4) 0.0220(12) Uani 1 1 d . . . . .
H1 H 0.093480 0.168609 0.287879 0.026 Uiso 1 1 calc R U . . .
C2 C 0.0848(3) 0.1165(2) 0.3824(4) 0.0232(12) Uani 1 1 d . . . . .
C3 C 0.0167(3) 0.1338(2) 0.3899(4) 0.0249(13) Uani 1 1 d . . . . .
H3 H -0.008388 0.162468 0.355900 0.030 Uiso 1 1 calc R U . . .
C4 C -0.0131(4) 0.1090(3) 0.4468(4) 0.0302(14) Uani 1 1 d . . . . .
H4 H -0.058434 0.120731 0.452237 0.036 Uiso 1 1 calc R U . . .
C5 C 0.0236(4) 0.0669(3) 0.4960(4) 0.0296(14) Uani 1 1 d . . . . .
H5 H 0.003182 0.050600 0.535554 0.036 Uiso 1 1 calc R U . . .
C6 C 0.0890(4) 0.0481(2) 0.4889(4) 0.0274(13) Uani 1 1 d . . . . .
H6 H 0.112862 0.018820 0.522301 0.033 Uiso 1 1 calc R U . . .
C7 C 0.1197(3) 0.0729(2) 0.4319(4) 0.0248(13) Uani 1 1 d . . . . .
O8 O 0.1841(2) 0.05891(16) 0.4172(3) 0.0250(9) Uani 1 1 d . . . . .
C9 C 0.2213(4) 0.0089(3) 0.4540(4) 0.0311(14) Uani 1 1 d . . . . .
H9 H 0.223280 0.007584 0.514161 0.037 Uiso 1 1 calc R U . . .
C10 C 0.1805(5) -0.0402(3) 0.4107(5) 0.0450(19) Uani 1 1 d . . . . .
H10A H 0.131630 -0.040127 0.417288 0.068 Uiso 1 1 calc R U . . .
H10B H 0.205492 -0.073511 0.435175 0.068 Uiso 1 1 calc R U . . .
H10C H 0.177931 -0.038910 0.351597 0.068 Uiso 1 1 calc R U . . .
C11 C 0.2969(4) 0.0129(3) 0.4457(5) 0.0423(18) Uani 1 1 d . . . . .
H11A H 0.295201 0.014425 0.386815 0.063 Uiso 1 1 calc R U . . .
H11B H 0.324643 -0.019023 0.471239 0.063 Uiso 1 1 calc R U . . .
H11C H 0.319903 0.045947 0.473513 0.063 Uiso 1 1 calc R U . . .
C21 C 0.2250(4) 0.1803(2) 0.2556(3) 0.0239(13) Uani 1 1 d . . . . .
N22 N 0.2879(3) 0.1897(2) 0.2398(3) 0.0257(11) Uani 1 1 d . . . . .
C23 C 0.3544(3) 0.1656(2) 0.2907(4) 0.0234(12) Uani 1 1 d . . . . .
C24 C 0.3789(4) 0.1157(3) 0.2681(4) 0.0308(14) Uani 1 1 d . . . . .
C25 C 0.4399(4) 0.0927(3) 0.3214(5) 0.0423(18) Uani 1 1 d . . . . .
H25 H 0.456128 0.058434 0.307459 0.051 Uiso 1 1 calc R U . . .
C26 C 0.4784(4) 0.1180(3) 0.3946(5) 0.0383(17) Uani 1 1 d . . . . .
C27 C 0.4532(4) 0.1675(3) 0.4136(4) 0.0352(15) Uani 1 1 d . . . . .
H27 H 0.478729 0.185227 0.463364 0.042 Uiso 1 1 calc R U . . .
C28 C 0.3926(4) 0.1925(3) 0.3635(4) 0.0304(14) Uani 1 1 d . . . . .
C29 C 0.3456(5) 0.0860(3) 0.1879(5) 0.0433(19) Uani 1 1 d . . . . .
H29A H 0.297226 0.100387 0.162432 0.065 Uiso 1 1 calc R U . . .
H29B H 0.342461 0.047087 0.199159 0.065 Uiso 1 1 calc R U . . .
H29C H 0.375617 0.091240 0.149974 0.065 Uiso 1 1 calc R U . . .
C30 C 0.5431(5) 0.0904(4) 0.4503(6) 0.055(2) Uani 1 1 d . . . . .
H30A H 0.569974 0.116448 0.491701 0.082 Uiso 1 1 calc R U . . .
H30B H 0.574176 0.077050 0.417259 0.082 Uiso 1 1 calc R U . . .
H30C H 0.527493 0.059779 0.478485 0.082 Uiso 1 1 calc R U . . .
C31 C 0.3694(4) 0.2467(3) 0.3903(4) 0.0341(15) Uani 1 1 d . . . . .
H31A H 0.379326 0.247265 0.450797 0.051 Uiso 1 1 calc R U . . .
H31B H 0.317720 0.251819 0.364812 0.051 Uiso 1 1 calc R U . . .
H31C H 0.396273 0.276010 0.372706 0.051 Uiso 1 1 calc R U . . .
C32 C 0.2875(4) 0.2302(3) 0.1710(4) 0.0281(13) Uani 1 1 d . . . . .
C33 C 0.3014(5) 0.2009(3) 0.0961(5) 0.0431(19) Uani 1 1 d . . . . .
H33A H 0.263440 0.173877 0.074808 0.065 Uiso 1 1 calc R U . . .
H33B H 0.348279 0.182584 0.113141 0.065 Uiso 1 1 calc R U . . .
H33C H 0.301370 0.227459 0.052568 0.065 Uiso 1 1 calc R U . . .
C34 C 0.3427(4) 0.2756(3) 0.1989(5) 0.0414(18) Uani 1 1 d . . . . .
H34A H 0.343226 0.298460 0.151186 0.062 Uiso 1 1 calc R U . . .
H34B H 0.390531 0.259728 0.222266 0.062 Uiso 1 1 calc R U . . .
H34C H 0.329710 0.297840 0.241056 0.062 Uiso 1 1 calc R U . . .
C35 C 0.2114(4) 0.2502(2) 0.1523(4) 0.0269(13) Uani 1 1 d . . . . .
C36 C 0.1764(4) 0.2888(3) 0.1019(4) 0.0318(15) Uani 1 1 d . . . . .
H36 H 0.196972 0.309634 0.066632 0.038 Uiso 1 1 calc R U . . .
C37 C 0.0993(4) 0.2959(3) 0.1069(4) 0.0354(16) Uani 1 1 d . . . . .
H37 H 0.072531 0.325158 0.069526 0.042 Uiso 1 1 calc R U . . .
C38 C 0.1050(4) 0.3060(2) 0.1978(4) 0.0306(14) Uani 1 1 d . . . . .
C39 C 0.0762(4) 0.3504(2) 0.2287(5) 0.0365(16) Uani 1 1 d . . . . .
H39 H 0.051121 0.377943 0.192294 0.044 Uiso 1 1 calc R U . . .
C40 C 0.0843(4) 0.3541(3) 0.3136(5) 0.0393(18) Uani 1 1 d . . . . .
H40 H 0.063968 0.383938 0.335144 0.047 Uiso 1 1 calc R U . . .
C41 C 0.1222(4) 0.3141(3) 0.3668(5) 0.0335(15) Uani 1 1 d . . . . .
H41 H 0.128094 0.317180 0.424776 0.040 Uiso 1 1 calc R U . . .
C42 C 0.1514(3) 0.2698(2) 0.3362(4) 0.0259(13) Uani 1 1 d . . . . .
H42 H 0.177250 0.242754 0.372991 0.031 Uiso 1 1 calc R U . . .
C43 C 0.1427(4) 0.2652(2) 0.2511(4) 0.0264(13) Uani 1 1 d . . . . .
C44 C 0.1695(3) 0.2199(2) 0.2029(4) 0.0217(12) Uani 1 1 d . . . . .
C45 C 0.1012(4) 0.1980(2) 0.1405(4) 0.0281(13) Uani 1 1 d . . . . .
C46 C 0.0740(4) 0.1455(2) 0.1286(4) 0.0264(13) Uani 1 1 d . . . . .
H46 H 0.099145 0.116659 0.162130 0.032 Uiso 1 1 calc R U . . .
C47 C 0.0100(4) 0.1346(3) 0.0676(4) 0.0309(14) Uani 1 1 d . . . . .
H47 H -0.009252 0.098780 0.061062 0.037 Uiso 1 1 calc R U . . .
C48 C -0.0257(4) 0.1763(3) 0.0165(4) 0.0379(16) Uani 1 1 d . . . . .
H48 H -0.068662 0.168622 -0.025900 0.045 Uiso 1 1 calc R U . . .
C49 C 0.0012(4) 0.2293(3) 0.0270(4) 0.0340(15) Uani 1 1 d . . . . .
H49 H -0.023745 0.257776 -0.007469 0.041 Uiso 1 1 calc R U . . .
C50 C 0.0641(4) 0.2401(3) 0.0878(4) 0.0288(14) Uani 1 1 d . . . . .
Ru2 Ru 0.24404(3) 0.59444(2) 0.26312(3) 0.02313(13) Uani 1 1 d . . . . .
Cl11 Cl 0.18898(9) 0.55354(6) 0.13689(9) 0.0275(3) Uani 1 1 d . . . . .
Cl12 Cl 0.34303(11) 0.63942(8) 0.34583(12) 0.0423(4) Uani 1 1 d . . . . .
C101 C 0.1714(4) 0.6275(2) 0.2960(4) 0.0242(13) Uani 1 1 d . . . . .
H101 H 0.149735 0.609099 0.332765 0.029 Uiso 1 1 calc R U . . .
C102 C 0.1466(3) 0.6816(2) 0.2665(4) 0.0236(12) Uani 1 1 d . . . . .
C103 C 0.0951(4) 0.7094(3) 0.2951(4) 0.0317(14) Uani 1 1 d . . . . .
H103 H 0.075831 0.693028 0.335641 0.038 Uiso 1 1 calc R U . . .
C104 C 0.0720(4) 0.7602(3) 0.2652(5) 0.0413(17) Uani 1 1 d . . . . .
H104 H 0.037014 0.778904 0.284962 0.050 Uiso 1 1 calc R U . . .
C105 C 0.1004(5) 0.7841(3) 0.2058(5) 0.0416(18) Uani 1 1 d . . . . .
H105 H 0.084172 0.819167 0.184897 0.050 Uiso 1 1 calc R U . . .
C106 C 0.1515(4) 0.7576(3) 0.1768(4) 0.0349(16) Uani 1 1 d . . . . .
H106 H 0.170397 0.774368 0.136329 0.042 Uiso 1 1 calc R U . . .
C107 C 0.1753(4) 0.7062(2) 0.2074(4) 0.0258(13) Uani 1 1 d . . . . .
O108 O 0.2258(3) 0.67525(17) 0.1847(3) 0.0295(10) Uani 1 1 d . . . . .
C109 C 0.2564(5) 0.6949(3) 0.1186(5) 0.0396(18) Uani 1 1 d . . . . .
H109 H 0.270410 0.733964 0.129187 0.047 Uiso 1 1 calc R U . . .
C110 C 0.2017(5) 0.6901(4) 0.0353(5) 0.052(2) Uani 1 1 d . . . . .
H11D H 0.188200 0.651855 0.024116 0.078 Uiso 1 1 calc R U . . .
H11E H 0.222434 0.703967 -0.007847 0.078 Uiso 1 1 calc R U . . .
H11F H 0.158831 0.711444 0.035367 0.078 Uiso 1 1 calc R U . . .
C111 C 0.3228(5) 0.6618(4) 0.1255(6) 0.054(2) Uani 1 1 d . . . . .
H11G H 0.354509 0.664333 0.182184 0.081 Uiso 1 1 calc R U . . .
H11H H 0.348075 0.675670 0.086510 0.081 Uiso 1 1 calc R U . . .
H11I H 0.309339 0.623709 0.112506 0.081 Uiso 1 1 calc R U . . .
C121 C 0.2492(3) 0.5313(2) 0.3343(3) 0.0186(11) Uani 1 1 d . . . . .
N122 N 0.2928(3) 0.48869(19) 0.3387(3) 0.0212(10) Uani 1 1 d . . . . .
C123 C 0.3336(3) 0.4777(2) 0.2806(4) 0.0223(12) Uani 1 1 d . . . . .
C124 C 0.4053(4) 0.4943(3) 0.2951(4) 0.0323(15) Uani 1 1 d . . . . .
C125 C 0.4432(4) 0.4766(3) 0.2392(5) 0.0403(17) Uani 1 1 d . . . . .
H125 H 0.492242 0.487001 0.248672 0.048 Uiso 1 1 calc R U . . .
C126 C 0.4117(5) 0.4446(3) 0.1709(5) 0.0427(19) Uani 1 1 d . . . . .
C127 C 0.3407(4) 0.4297(3) 0.1573(4) 0.0347(16) Uani 1 1 d . . . . .
H127 H 0.318323 0.408318 0.110057 0.042 Uiso 1 1 calc R U . . .
C128 C 0.3007(4) 0.4455(2) 0.2114(4) 0.0268(13) Uani 1 1 d . . . . .
C129 C 0.4459(4) 0.5284(3) 0.3681(5) 0.048(2) Uani 1 1 d . . . . .
H12A H 0.482986 0.506134 0.405600 0.072 Uiso 1 1 calc R U . . .
H12B H 0.412290 0.542036 0.397841 0.072 Uiso 1 1 calc R U . . .
H12C H 0.468689 0.559249 0.348202 0.072 Uiso 1 1 calc R U . . .
C130 C 0.4553(6) 0.4261(5) 0.1127(6) 0.071(3) Uani 1 1 d . . . . .
H13A H 0.430161 0.396073 0.078164 0.106 Uiso 1 1 calc R U . . .
H13B H 0.502954 0.413720 0.145427 0.106 Uiso 1 1 calc R U . . .
H13C H 0.460846 0.456490 0.077241 0.106 Uiso 1 1 calc R U . . .
C131 C 0.2242(4) 0.4253(2) 0.1920(4) 0.0306(14) Uani 1 1 d . . . . .
H13D H 0.224266 0.385846 0.200636 0.046 Uiso 1 1 calc R U . . .
H13E H 0.199040 0.433655 0.134187 0.046 Uiso 1 1 calc R U . . .
H13F H 0.199624 0.443235 0.228686 0.046 Uiso 1 1 calc R U . . .
C132 C 0.2973(4) 0.4480(3) 0.4093(4) 0.0266(13) Uani 1 1 d . . . . .
C133 C 0.3669(4) 0.4568(4) 0.4772(5) 0.046(2) Uani 1 1 d . . . . .
H13G H 0.369718 0.494778 0.495692 0.070 Uiso 1 1 calc R U . . .
H13H H 0.408047 0.448659 0.455584 0.070 Uiso 1 1 calc R U . . .
H13I H 0.368030 0.432729 0.524032 0.070 Uiso 1 1 calc R U . . .
C134 C 0.2920(4) 0.3888(2) 0.3804(5) 0.0346(16) Uani 1 1 d . . . . .
H13J H 0.299669 0.364608 0.428512 0.052 Uiso 1 1 calc R U . . .
H13K H 0.328770 0.381611 0.351534 0.052 Uiso 1 1 calc R U . . .
H13L H 0.244088 0.382084 0.342566 0.052 Uiso 1 1 calc R U . . .
C135 C 0.2336(3) 0.4659(2) 0.4368(4) 0.0214(12) Uani 1 1 d . . . . .
C136 C 0.2012(3) 0.4452(2) 0.4900(4) 0.0217(12) Uani 1 1 d . . . . .
H136 H 0.214102 0.411353 0.517525 0.026 Uiso 1 1 calc R U . . .
C137 C 0.1406(3) 0.4819(2) 0.5019(4) 0.0235(12) Uani 1 1 d . . . . .
H137 H 0.116351 0.466946 0.542672 0.028 Uiso 1 1 calc R U . . .
C138 C 0.1764(3) 0.5374(2) 0.5277(4) 0.0236(12) Uani 1 1 d . . . . .
C139 C 0.1784(4) 0.5641(3) 0.6004(4) 0.0297(14) Uani 1 1 d . . . . .
H139 H 0.154681 0.549362 0.638162 0.036 Uiso 1 1 calc R U . . .
C140 C 0.2158(4) 0.6135(3) 0.6178(4) 0.0347(15) Uani 1 1 d . . . . .
H140 H 0.217883 0.632216 0.667859 0.042 Uiso 1 1 calc R U . . .
C141 C 0.2496(4) 0.6349(3) 0.5629(4) 0.0352(16) Uani 1 1 d . . . . .
H141 H 0.274875 0.668366 0.575593 0.042 Uiso 1 1 calc R U . . .
C142 C 0.2474(4) 0.6082(3) 0.4884(4) 0.0307(14) Uani 1 1 d . . . . .
H142 H 0.270734 0.623280 0.450489 0.037 Uiso 1 1 calc R U . . .
C143 C 0.2103(4) 0.5592(2) 0.4712(4) 0.0246(13) Uani 1 1 d . . . . .
C144 C 0.2054(3) 0.5204(2) 0.3968(3) 0.0207(12) Uani 1 1 d . . . . .
C145 C 0.1237(3) 0.5099(2) 0.3582(4) 0.0204(12) Uani 1 1 d . . . . .
C146 C 0.0848(3) 0.5160(2) 0.2767(4) 0.0231(12) Uani 1 1 d . . . . .
H146 H 0.107823 0.528618 0.236949 0.028 Uiso 1 1 calc R U . . .
C147 C 0.0119(4) 0.5038(2) 0.2525(4) 0.0290(14) Uani 1 1 d . . . . .
H147 H -0.014732 0.507468 0.195942 0.035 Uiso 1 1 calc R U . . .
C148 C -0.0227(4) 0.4860(3) 0.3109(4) 0.0292(14) Uani 1 1 d . . . . .
H148 H -0.073021 0.478793 0.294372 0.035 Uiso 1 1 calc R U . . .
C149 C 0.0165(4) 0.4790(2) 0.3927(4) 0.0262(13) Uani 1 1 d . . . . .
H149 H -0.006695 0.466532 0.432383 0.031 Uiso 1 1 calc R U . . .
C150 C 0.0899(3) 0.4901(2) 0.4169(4) 0.0198(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 C1 1.844(6) . ?
Ru1 C21 1.956(6) . ?
Ru1 O8 2.300(4) . ?
Ru1 Cl2 2.3297(15) . ?
Ru1 Cl1 2.3312(15) . ?
C1 C2 1.430(8) . ?
C1 H1 0.9500 . ?
C2 C7 1.407(8) . ?
C2 C3 1.420(9) . ?
C3 C4 1.386(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.396(9) . ?
C6 H6 0.9500 . ?
C7 O8 1.377(8) . ?
O8 C9 1.471(7) . ?
C9 C11 1.507(11) . ?
C9 C10 1.514(10) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 N22 1.333(8) . ?
C21 C44 1.533(9) . ?
N22 C23 1.457(8) . ?
N22 C32 1.522(8) . ?
C23 C24 1.403(9) . ?
C23 C28 1.405(9) . ?
C24 C25 1.388(11) . ?
C24 C29 1.511(10) . ?
C25 C26 1.394(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(10) . ?
C26 C30 1.499(11) . ?
C27 C28 1.383(10) . ?
C27 H27 0.9500 . ?
C28 C31 1.511(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C35 1.497(9) . ?
C32 C34 1.525(10) . ?
C32 C33 1.535(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.326(9) . ?
C35 C44 1.519(8) . ?
C36 C37 1.523(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.520(10) . ?
C37 C50 1.524(9) . ?
C37 H37 1.0000 . ?
C38 C39 1.389(9) . ?
C38 C43 1.406(9) . ?
C39 C40 1.392(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.392(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.389(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.395(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.548(8) . ?
C44 C45 1.537(9) . ?
C45 C46 1.388(8) . ?
C45 C50 1.420(9) . ?
C46 C47 1.396(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.390(10) . ?
C47 H47 0.9500 . ?
C48 C49 1.395(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.379(10) . ?
C49 H49 0.9500 . ?
Ru2 C101 1.834(7) . ?
Ru2 C121 1.943(5) . ?
Ru2 Cl12 2.3100(18) . ?
Ru2 Cl11 2.3203(16) . ?
Ru2 O108 2.355(4) . ?
C101 C102 1.452(8) . ?
C101 H101 0.9500 . ?
C102 C103 1.397(9) . ?
C102 C107 1.400(9) . ?
C103 C104 1.372(9) . ?
C103 H103 0.9500 . ?
C104 C105 1.394(11) . ?
C104 H104 0.9500 . ?
C105 C106 1.378(10) . ?
C105 H105 0.9500 . ?
C106 C107 1.394(9) . ?
C106 H106 0.9500 . ?
C107 O108 1.372(7) . ?
O108 C109 1.475(7) . ?
C109 C111 1.495(12) . ?
C109 C110 1.507(12) . ?
C109 H109 1.0000 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C111 H11I 0.9800 . ?
C121 N122 1.334(7) . ?
C121 C144 1.544(8) . ?
N122 C123 1.438(7) . ?
N122 C132 1.534(7) . ?
C123 C124 1.398(9) . ?
C123 C128 1.406(8) . ?
C124 C125 1.411(10) . ?
C124 C129 1.512(10) . ?
C125 C126 1.383(12) . ?
C125 H125 0.9500 . ?
C126 C127 1.376(11) . ?
C126 C130 1.525(10) . ?
C127 C128 1.399(9) . ?
C127 H127 0.9500 . ?
C128 C131 1.506(9) . ?
C129 H12A 0.9800 . ?
C129 H12B 0.9800 . ?
C129 H12C 0.9800 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 C135 1.495(9) . ?
C132 C133 1.519(10) . ?
C132 C134 1.529(9) . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C134 H13J 0.9800 . ?
C134 H13K 0.9800 . ?
C134 H13L 0.9800 . ?
C135 C136 1.324(8) . ?
C135 C144 1.528(8) . ?
C136 C137 1.534(8) . ?
C136 H136 0.9500 . ?
C137 C150 1.505(9) . ?
C137 C138 1.537(8) . ?
C137 H137 1.0000 . ?
C138 C139 1.377(8) . ?
C138 C143 1.398(8) . ?
C139 C140 1.400(9) . ?
C139 H139 0.9500 . ?
C140 C141 1.372(10) . ?
C140 H140 0.9500 . ?
C141 C142 1.403(9) . ?
C141 H141 0.9500 . ?
C142 C143 1.391(8) . ?
C142 H142 0.9500 . ?
C143 C144 1.553(8) . ?
C144 C145 1.551(8) . ?
C145 C146 1.376(8) . ?
C145 C150 1.410(8) . ?
C146 C147 1.386(9) . ?
C146 H146 0.9500 . ?
C147 C148 1.401(9) . ?
C147 H147 0.9500 . ?
C148 C149 1.384(9) . ?
C148 H148 0.9500 . ?
C149 C150 1.389(9) . ?
C149 H149 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
C1 Ru1 C21 95.1(3) . . ?
C1 Ru1 O8 78.8(2) . . ?
C21 Ru1 O8 173.8(2) . . ?
C1 Ru1 Cl2 103.87(18) . . ?
C21 Ru1 Cl2 95.13(17) . . ?
O8 Ru1 Cl2 85.02(12) . . ?
C1 Ru1 Cl1 99.66(19) . . ?
C21 Ru1 Cl1 99.97(17) . . ?
O8 Ru1 Cl1 82.63(12) . . ?
Cl2 Ru1 Cl1 150.68(6) . . ?
C2 C1 Ru1 118.4(4) . . ?
C2 C1 H1 120.8 . . ?
Ru1 C1 H1 120.8 . . ?
C7 C2 C3 118.7(6) . . ?
C7 C2 C1 119.5(6) . . ?
C3 C2 C1 121.7(5) . . ?
C4 C3 C2 119.9(6) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.8(6) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 121.8(6) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 119.0(6) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
O8 C7 C6 126.1(6) . . ?
O8 C7 C2 113.2(5) . . ?
C6 C7 C2 120.7(6) . . ?
C7 O8 C9 119.6(5) . . ?
C7 O8 Ru1 108.6(3) . . ?
C9 O8 Ru1 131.7(4) . . ?
O8 C9 C11 106.2(5) . . ?
O8 C9 C10 109.6(5) . . ?
C11 C9 C10 113.4(6) . . ?
O8 C9 H9 109.2 . . ?
C11 C9 H9 109.2 . . ?
C10 C9 H9 109.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N22 C21 C44 107.7(5) . . ?
N22 C21 Ru1 122.8(5) . . ?
C44 C21 Ru1 129.5(4) . . ?
C21 N22 C23 121.1(5) . . ?
C21 N22 C32 116.8(5) . . ?
C23 N22 C32 122.0(5) . . ?
C24 C23 C28 120.7(6) . . ?
C24 C23 N22 120.4(5) . . ?
C28 C23 N22 118.9(5) . . ?
C25 C24 C23 118.2(6) . . ?
C25 C24 C29 117.0(6) . . ?
C23 C24 C29 124.8(6) . . ?
C24 C25 C26 122.5(7) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C27 C26 C25 117.4(7) . . ?
C27 C26 C30 122.7(8) . . ?
C25 C26 C30 119.8(7) . . ?
C26 C27 C28 123.0(7) . . ?
C26 C27 H27 118.5 . . ?
C28 C27 H27 118.5 . . ?
C27 C28 C23 118.1(6) . . ?
C27 C28 C31 118.7(6) . . ?
C23 C28 C31 123.1(6) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 C32 N22 99.9(5) . . ?
C35 C32 C34 112.7(6) . . ?
N22 C32 C34 112.8(6) . . ?
C35 C32 C33 111.5(6) . . ?
N22 C32 C33 110.4(5) . . ?
C34 C32 C33 109.2(6) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C32 131.7(6) . . ?
C36 C35 C44 116.8(6) . . ?
C32 C35 C44 111.4(5) . . ?
C35 C36 C37 112.4(6) . . ?
C35 C36 H36 123.8 . . ?
C37 C36 H36 123.8 . . ?
C38 C37 C36 105.9(6) . . ?
C38 C37 C50 105.2(5) . . ?
C36 C37 C50 105.8(6) . . ?
C38 C37 H37 113.1 . . ?
C36 C37 H37 113.1 . . ?
C50 C37 H37 113.1 . . ?
C39 C38 C43 120.9(7) . . ?
C39 C38 C37 125.4(6) . . ?
C43 C38 C37 113.7(6) . . ?
C38 C39 C40 119.3(7) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C39 C40 C41 120.1(6) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C42 C41 C40 120.7(7) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 119.8(6) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C38 119.2(6) . . ?
C42 C43 C44 129.1(6) . . ?
C38 C43 C44 111.7(6) . . ?
C35 C44 C21 103.8(5) . . ?
C35 C44 C45 106.2(5) . . ?
C21 C44 C45 120.2(5) . . ?
C35 C44 C43 104.2(5) . . ?
C21 C44 C43 115.9(5) . . ?
C45 C44 C43 105.0(5) . . ?
C46 C45 C50 118.8(6) . . ?
C46 C45 C44 130.0(6) . . ?
C50 C45 C44 111.1(5) . . ?
C45 C46 C47 120.5(6) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C48 C47 C46 120.0(6) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 120.4(7) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C50 C49 C48 119.6(6) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C49 C50 C45 120.7(6) . . ?
C49 C50 C37 125.4(6) . . ?
C45 C50 C37 113.9(6) . . ?
C101 Ru2 C121 94.7(2) . . ?
C101 Ru2 Cl12 100.47(19) . . ?
C121 Ru2 Cl12 96.86(17) . . ?
C101 Ru2 Cl11 105.76(19) . . ?
C121 Ru2 Cl11 98.52(16) . . ?
Cl12 Ru2 Cl11 148.23(7) . . ?
C101 Ru2 O108 77.6(2) . . ?
C121 Ru2 O108 172.4(2) . . ?
Cl12 Ru2 O108 84.45(13) . . ?
Cl11 Ru2 O108 83.97(12) . . ?
C102 C101 Ru2 120.7(5) . . ?
C102 C101 H101 119.7 . . ?
Ru2 C101 H101 119.7 . . ?
C103 C102 C107 119.4(6) . . ?
C103 C102 C101 122.0(6) . . ?
C107 C102 C101 118.6(6) . . ?
C104 C103 C102 120.6(6) . . ?
C104 C103 H103 119.7 . . ?
C102 C103 H103 119.7 . . ?
C103 C104 C105 119.6(7) . . ?
C103 C104 H104 120.2 . . ?
C105 C104 H104 120.2 . . ?
C106 C105 C104 121.0(6) . . ?
C106 C105 H105 119.5 . . ?
C104 C105 H105 119.5 . . ?
C105 C106 C107 119.6(6) . . ?
C105 C106 H106 120.2 . . ?
C107 C106 H106 120.2 . . ?
O108 C107 C106 126.0(6) . . ?
O108 C107 C102 114.2(5) . . ?
C106 C107 C102 119.8(6) . . ?
C107 O108 C109 119.5(5) . . ?
C107 O108 Ru2 108.6(3) . . ?
C109 O108 Ru2 131.9(4) . . ?
O108 C109 C111 106.1(6) . . ?
O108 C109 C110 110.4(6) . . ?
C111 C109 C110 113.4(7) . . ?
O108 C109 H109 109.0 . . ?
C111 C109 H109 109.0 . . ?
C110 C109 H109 109.0 . . ?
C109 C110 H11D 109.5 . . ?
C109 C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
C109 C110 H11F 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C109 C111 H11G 109.5 . . ?
C109 C111 H11H 109.5 . . ?
H11G C111 H11H 109.5 . . ?
C109 C111 H11I 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
N122 C121 C144 106.4(5) . . ?
N122 C121 Ru2 125.9(4) . . ?
C144 C121 Ru2 127.8(4) . . ?
C121 N122 C123 124.4(5) . . ?
C121 N122 C132 117.1(5) . . ?
C123 N122 C132 118.5(5) . . ?
C124 C123 C128 120.6(6) . . ?
C124 C123 N122 121.9(5) . . ?
C128 C123 N122 117.3(5) . . ?
C123 C124 C125 117.8(7) . . ?
C123 C124 C129 124.7(6) . . ?
C125 C124 C129 117.5(7) . . ?
C126 C125 C124 122.4(7) . . ?
C126 C125 H125 118.8 . . ?
C124 C125 H125 118.8 . . ?
C127 C126 C125 118.7(6) . . ?
C127 C126 C130 121.0(8) . . ?
C125 C126 C130 120.3(8) . . ?
C126 C127 C128 121.4(7) . . ?
C126 C127 H127 119.3 . . ?
C128 C127 H127 119.3 . . ?
C127 C128 C123 119.2(6) . . ?
C127 C128 C131 117.0(6) . . ?
C123 C128 C131 123.8(6) . . ?
C124 C129 H12A 109.5 . . ?
C124 C129 H12B 109.5 . . ?
H12A C129 H12B 109.5 . . ?
C124 C129 H12C 109.5 . . ?
H12A C129 H12C 109.5 . . ?
H12B C129 H12C 109.5 . . ?
C126 C130 H13A 109.5 . . ?
C126 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C126 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C128 C131 H13D 109.5 . . ?
C128 C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C128 C131 H13F 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C135 C132 C133 111.1(6) . . ?
C135 C132 C134 113.0(5) . . ?
C133 C132 C134 110.0(6) . . ?
C135 C132 N122 99.8(5) . . ?
C133 C132 N122 109.5(5) . . ?
C134 C132 N122 113.0(5) . . ?
C132 C133 H13G 109.5 . . ?
C132 C133 H13H 109.5 . . ?
H13G C133 H13H 109.5 . . ?
C132 C133 H13I 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C132 C134 H13J 109.5 . . ?
C132 C134 H13K 109.5 . . ?
H13J C134 H13K 109.5 . . ?
C132 C134 H13L 109.5 . . ?
H13J C134 H13L 109.5 . . ?
H13K C134 H13L 109.5 . . ?
C136 C135 C132 132.5(5) . . ?
C136 C135 C144 117.1(5) . . ?
C132 C135 C144 110.3(5) . . ?
C135 C136 C137 112.3(5) . . ?
C135 C136 H136 123.8 . . ?
C137 C136 H136 123.8 . . ?
C150 C137 C136 106.0(5) . . ?
C150 C137 C138 105.8(5) . . ?
C136 C137 C138 105.0(5) . . ?
C150 C137 H137 113.1 . . ?
C136 C137 H137 113.1 . . ?
C138 C137 H137 113.1 . . ?
C139 C138 C143 121.0(6) . . ?
C139 C138 C137 124.9(5) . . ?
C143 C138 C137 114.0(5) . . ?
C138 C139 C140 118.9(6) . . ?
C138 C139 H139 120.6 . . ?
C140 C139 H139 120.6 . . ?
C141 C140 C139 120.5(6) . . ?
C141 C140 H140 119.8 . . ?
C139 C140 H140 119.8 . . ?
C140 C141 C142 121.1(6) . . ?
C140 C141 H141 119.5 . . ?
C142 C141 H141 119.5 . . ?
C143 C142 C141 118.5(6) . . ?
C143 C142 H142 120.8 . . ?
C141 C142 H142 120.8 . . ?
C142 C143 C138 120.1(6) . . ?
C142 C143 C144 127.8(5) . . ?
C138 C143 C144 112.0(5) . . ?
C135 C144 C121 104.8(5) . . ?
C135 C144 C145 103.7(4) . . ?
C121 C144 C145 115.5(5) . . ?
C135 C144 C143 104.4(5) . . ?
C121 C144 C143 121.1(5) . . ?
C145 C144 C143 105.5(5) . . ?
C146 C145 C150 120.1(6) . . ?
C146 C145 C144 127.6(5) . . ?
C150 C145 C144 112.3(5) . . ?
C145 C146 C147 120.0(6) . . ?
C145 C146 H146 120.0 . . ?
C147 C146 H146 120.0 . . ?
C146 C147 C148 120.3(6) . . ?
C146 C147 H147 119.8 . . ?
C148 C147 H147 119.8 . . ?
C149 C148 C147 119.8(6) . . ?
C149 C148 H148 120.1 . . ?
C147 C148 H148 120.1 . . ?
C148 C149 C150 120.0(6) . . ?
C148 C149 H149 120.0 . . ?
C150 C149 H149 120.0 . . ?
C149 C150 C145 119.7(6) . . ?
C149 C150 C137 126.5(5) . . ?
C145 C150 C137 113.8(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
C21 Ru1 C1 C2 -171.9(5) . . . . ?
O8 Ru1 C1 C2 9.6(4) . . . . ?
Cl2 Ru1 C1 C2 91.6(4) . . . . ?
Cl1 Ru1 C1 C2 -70.8(5) . . . . ?
Ru1 C1 C2 C7 -8.1(7) . . . . ?
Ru1 C1 C2 C3 171.4(4) . . . . ?
C7 C2 C3 C4 1.9(9) . . . . ?
C1 C2 C3 C4 -177.6(6) . . . . ?
C2 C3 C4 C5 -0.5(9) . . . . ?
C3 C4 C5 C6 -1.2(10) . . . . ?
C4 C5 C6 C7 1.3(10) . . . . ?
C5 C6 C7 O8 -179.7(6) . . . . ?
C5 C6 C7 C2 0.2(9) . . . . ?
C3 C2 C7 O8 178.2(5) . . . . ?
C1 C2 C7 O8 -2.3(8) . . . . ?
C3 C2 C7 C6 -1.8(9) . . . . ?
C1 C2 C7 C6 177.7(6) . . . . ?
C6 C7 O8 C9 9.6(9) . . . . ?
C2 C7 O8 C9 -170.4(5) . . . . ?
C6 C7 O8 Ru1 -171.0(5) . . . . ?
C2 C7 O8 Ru1 9.0(6) . . . . ?
C7 O8 C9 C11 -165.4(5) . . . . ?
Ru1 O8 C9 C11 15.4(8) . . . . ?
C7 O8 C9 C10 71.7(7) . . . . ?
Ru1 O8 C9 C10 -107.5(6) . . . . ?
C44 C21 N22 C23 169.0(5) . . . . ?
Ru1 C21 N22 C23 -12.2(7) . . . . ?
C44 C21 N22 C32 -6.3(7) . . . . ?
Ru1 C21 N22 C32 172.5(4) . . . . ?
C21 N22 C23 C24 92.5(7) . . . . ?
C32 N22 C23 C24 -92.4(7) . . . . ?
C21 N22 C23 C28 -85.9(7) . . . . ?
C32 N22 C23 C28 89.1(7) . . . . ?
C28 C23 C24 C25 2.6(10) . . . . ?
N22 C23 C24 C25 -175.8(6) . . . . ?
C28 C23 C24 C29 -174.5(6) . . . . ?
N22 C23 C24 C29 7.1(10) . . . . ?
C23 C24 C25 C26 -1.7(11) . . . . ?
C29 C24 C25 C26 175.6(7) . . . . ?
C24 C25 C26 C27 0.6(11) . . . . ?
C24 C25 C26 C30 178.8(7) . . . . ?
C25 C26 C27 C28 -0.2(11) . . . . ?
C30 C26 C27 C28 -178.4(7) . . . . ?
C26 C27 C28 C23 1.1(10) . . . . ?
C26 C27 C28 C31 179.7(6) . . . . ?
C24 C23 C28 C27 -2.3(9) . . . . ?
N22 C23 C28 C27 176.2(6) . . . . ?
C24 C23 C28 C31 179.2(6) . . . . ?
N22 C23 C28 C31 -2.3(9) . . . . ?
C21 N22 C32 C35 6.6(7) . . . . ?
C23 N22 C32 C35 -168.6(5) . . . . ?
C21 N22 C32 C34 126.5(6) . . . . ?
C23 N22 C32 C34 -48.7(8) . . . . ?
C21 N22 C32 C33 -111.0(6) . . . . ?
C23 N22 C32 C33 73.8(7) . . . . ?
N22 C32 C35 C36 175.0(7) . . . . ?
C34 C32 C35 C36 55.0(10) . . . . ?
C33 C32 C35 C36 -68.2(9) . . . . ?
N22 C32 C35 C44 -4.0(6) . . . . ?
C34 C32 C35 C44 -124.1(6) . . . . ?
C33 C32 C35 C44 112.7(6) . . . . ?
C32 C35 C36 C37 -177.6(7) . . . . ?
C44 C35 C36 C37 1.4(9) . . . . ?
C35 C36 C37 C38 55.0(7) . . . . ?
C35 C36 C37 C50 -56.3(8) . . . . ?
C36 C37 C38 C39 125.1(7) . . . . ?
C50 C37 C38 C39 -123.2(7) . . . . ?
C36 C37 C38 C43 -55.5(7) . . . . ?
C50 C37 C38 C43 56.2(7) . . . . ?
C43 C38 C39 C40 -0.5(10) . . . . ?
C37 C38 C39 C40 178.8(7) . . . . ?
C38 C39 C40 C41 1.2(10) . . . . ?
C39 C40 C41 C42 -0.9(10) . . . . ?
C40 C41 C42 C43 -0.1(10) . . . . ?
C41 C42 C43 C38 0.8(9) . . . . ?
C41 C42 C43 C44 -179.5(6) . . . . ?
C39 C38 C43 C42 -0.4(10) . . . . ?
C37 C38 C43 C42 -179.9(6) . . . . ?
C39 C38 C43 C44 179.8(6) . . . . ?
C37 C38 C43 C44 0.3(8) . . . . ?
C36 C35 C44 C21 -178.2(6) . . . . ?
C32 C35 C44 C21 1.0(7) . . . . ?
C36 C35 C44 C45 54.1(7) . . . . ?
C32 C35 C44 C45 -126.7(6) . . . . ?
C36 C35 C44 C43 -56.5(7) . . . . ?
C32 C35 C44 C43 122.8(6) . . . . ?
N22 C21 C44 C35 3.1(6) . . . . ?
Ru1 C21 C44 C35 -175.6(4) . . . . ?
N22 C21 C44 C45 121.5(6) . . . . ?
Ru1 C21 C44 C45 -57.2(7) . . . . ?
N22 C21 C44 C43 -110.5(6) . . . . ?
Ru1 C21 C44 C43 70.7(6) . . . . ?
C42 C43 C44 C35 -126.2(7) . . . . ?
C38 C43 C44 C35 53.5(7) . . . . ?
C42 C43 C44 C21 -12.8(9) . . . . ?
C38 C43 C44 C21 166.9(5) . . . . ?
C42 C43 C44 C45 122.3(7) . . . . ?
C38 C43 C44 C45 -58.0(6) . . . . ?
C35 C44 C45 C46 126.2(7) . . . . ?
C21 C44 C45 C46 9.0(10) . . . . ?
C43 C44 C45 C46 -123.7(7) . . . . ?
C35 C44 C45 C50 -52.0(7) . . . . ?
C21 C44 C45 C50 -169.1(5) . . . . ?
C43 C44 C45 C50 58.1(7) . . . . ?
C50 C45 C46 C47 -2.2(10) . . . . ?
C44 C45 C46 C47 179.8(6) . . . . ?
C45 C46 C47 C48 2.2(10) . . . . ?
C46 C47 C48 C49 -1.6(11) . . . . ?
C47 C48 C49 C50 1.0(11) . . . . ?
C48 C49 C50 C45 -1.0(11) . . . . ?
C48 C49 C50 C37 -179.4(7) . . . . ?
C46 C45 C50 C49 1.6(10) . . . . ?
C44 C45 C50 C49 180.0(6) . . . . ?
C46 C45 C50 C37 -179.8(6) . . . . ?
C44 C45 C50 C37 -1.4(8) . . . . ?
C38 C37 C50 C49 122.8(7) . . . . ?
C36 C37 C50 C49 -125.4(7) . . . . ?
C38 C37 C50 C45 -55.8(8) . . . . ?
C36 C37 C50 C45 56.0(7) . . . . ?
C121 Ru2 C101 C102 175.2(5) . . . . ?
Cl12 Ru2 C101 C102 77.3(5) . . . . ?
Cl11 Ru2 C101 C102 -84.6(5) . . . . ?
O108 Ru2 C101 C102 -4.6(5) . . . . ?
Ru2 C101 C102 C103 -175.3(5) . . . . ?
Ru2 C101 C102 C107 5.1(8) . . . . ?
C107 C102 C103 C104 0.5(10) . . . . ?
C101 C102 C103 C104 -179.1(7) . . . . ?
C102 C103 C104 C105 0.1(12) . . . . ?
C103 C104 C105 C106 -0.3(13) . . . . ?
C104 C105 C106 C107 0.0(12) . . . . ?
C105 C106 C107 O108 -179.7(7) . . . . ?
C105 C106 C107 C102 0.5(11) . . . . ?
C103 C102 C107 O108 179.4(6) . . . . ?
C101 C102 C107 O108 -1.0(8) . . . . ?
C103 C102 C107 C106 -0.8(10) . . . . ?
C101 C102 C107 C106 178.8(6) . . . . ?
C106 C107 O108 C109 -3.9(10) . . . . ?
C102 C107 O108 C109 175.8(6) . . . . ?
C106 C107 O108 Ru2 177.9(6) . . . . ?
C102 C107 O108 Ru2 -2.4(6) . . . . ?
C107 O108 C109 C111 164.0(6) . . . . ?
Ru2 O108 C109 C111 -18.3(9) . . . . ?
C107 O108 C109 C110 -72.8(8) . . . . ?
Ru2 O108 C109 C110 104.9(7) . . . . ?
C144 C121 N122 C123 168.4(5) . . . . ?
Ru2 C121 N122 C123 -12.2(8) . . . . ?
C144 C121 N122 C132 -9.5(7) . . . . ?
Ru2 C121 N122 C132 169.9(4) . . . . ?
C121 N122 C123 C124 95.0(8) . . . . ?
C132 N122 C123 C124 -87.1(7) . . . . ?
C121 N122 C123 C128 -90.2(7) . . . . ?
C132 N122 C123 C128 87.6(7) . . . . ?
C128 C123 C124 C125 -1.4(9) . . . . ?
N122 C123 C124 C125 173.2(6) . . . . ?
C128 C123 C124 C129 -179.3(7) . . . . ?
N122 C123 C124 C129 -4.7(10) . . . . ?
C123 C124 C125 C126 1.1(11) . . . . ?
C129 C124 C125 C126 179.1(7) . . . . ?
C124 C125 C126 C127 0.1(11) . . . . ?
C124 C125 C126 C130 -179.4(7) . . . . ?
C125 C126 C127 C128 -1.1(11) . . . . ?
C130 C126 C127 C128 178.4(7) . . . . ?
C126 C127 C128 C123 0.8(10) . . . . ?
C126 C127 C128 C131 -178.0(6) . . . . ?
C124 C123 C128 C127 0.5(9) . . . . ?
N122 C123 C128 C127 -174.3(5) . . . . ?
C124 C123 C128 C131 179.1(6) . . . . ?
N122 C123 C128 C131 4.3(9) . . . . ?
C121 N122 C132 C135 13.4(7) . . . . ?
C123 N122 C132 C135 -164.6(5) . . . . ?
C121 N122 C132 C133 -103.3(6) . . . . ?
C123 N122 C132 C133 78.7(7) . . . . ?
C121 N122 C132 C134 133.7(6) . . . . ?
C123 N122 C132 C134 -44.3(7) . . . . ?
C133 C132 C135 C136 -72.4(9) . . . . ?
C134 C132 C135 C136 51.8(9) . . . . ?
N122 C132 C135 C136 172.1(6) . . . . ?
C133 C132 C135 C144 104.2(6) . . . . ?
C134 C132 C135 C144 -131.7(5) . . . . ?
N122 C132 C135 C144 -11.3(6) . . . . ?
C132 C135 C136 C137 175.4(6) . . . . ?
C144 C135 C136 C137 -1.0(8) . . . . ?
C135 C136 C137 C150 56.5(6) . . . . ?
C135 C136 C137 C138 -55.1(6) . . . . ?
C150 C137 C138 C139 126.8(7) . . . . ?
C136 C137 C138 C139 -121.4(7) . . . . ?
C150 C137 C138 C143 -55.3(7) . . . . ?
C136 C137 C138 C143 56.5(7) . . . . ?
C143 C138 C139 C140 -0.8(10) . . . . ?
C137 C138 C139 C140 177.0(6) . . . . ?
C138 C139 C140 C141 0.4(11) . . . . ?
C139 C140 C141 C142 0.1(12) . . . . ?
C140 C141 C142 C143 -0.2(11) . . . . ?
C141 C142 C143 C138 -0.1(10) . . . . ?
C141 C142 C143 C144 -175.0(6) . . . . ?
C139 C138 C143 C142 0.6(10) . . . . ?
C137 C138 C143 C142 -177.4(6) . . . . ?
C139 C138 C143 C144 176.3(6) . . . . ?
C137 C138 C143 C144 -1.8(8) . . . . ?
C136 C135 C144 C121 -175.8(5) . . . . ?
C132 C135 C144 C121 7.1(6) . . . . ?
C136 C135 C144 C145 -54.3(7) . . . . ?
C132 C135 C144 C145 128.5(5) . . . . ?
C136 C135 C144 C143 56.0(7) . . . . ?
C132 C135 C144 C143 -121.2(5) . . . . ?
N122 C121 C144 C135 1.3(6) . . . . ?
Ru2 C121 C144 C135 -178.1(4) . . . . ?
N122 C121 C144 C145 -112.1(5) . . . . ?
Ru2 C121 C144 C145 68.5(6) . . . . ?
N122 C121 C144 C143 118.6(6) . . . . ?
Ru2 C121 C144 C143 -60.8(7) . . . . ?
C142 C143 C144 C135 122.8(7) . . . . ?
C138 C143 C144 C135 -52.4(7) . . . . ?
C142 C143 C144 C121 5.2(10) . . . . ?
C138 C143 C144 C121 -170.0(5) . . . . ?
C142 C143 C144 C145 -128.3(7) . . . . ?
C138 C143 C144 C145 56.5(6) . . . . ?
C135 C144 C145 C146 -123.0(6) . . . . ?
C121 C144 C145 C146 -9.0(8) . . . . ?
C143 C144 C145 C146 127.5(6) . . . . ?
C135 C144 C145 C150 54.7(6) . . . . ?
C121 C144 C145 C150 168.7(5) . . . . ?
C143 C144 C145 C150 -54.8(6) . . . . ?
C150 C145 C146 C147 1.3(8) . . . . ?
C144 C145 C146 C147 178.8(5) . . . . ?
C145 C146 C147 C148 1.0(9) . . . . ?
C146 C147 C148 C149 -2.1(9) . . . . ?
C147 C148 C149 C150 0.7(9) . . . . ?
C148 C149 C150 C145 1.6(9) . . . . ?
C148 C149 C150 C137 -176.6(6) . . . . ?
C146 C145 C150 C149 -2.6(8) . . . . ?
C144 C145 C150 C149 179.5(5) . . . . ?
C146 C145 C150 C137 175.8(5) . . . . ?
C144 C145 C150 C137 -2.0(7) . . . . ?
C136 C137 C150 C149 124.3(6) . . . . ?
C138 C137 C150 C149 -124.5(6) . . . . ?
C136 C137 C150 C145 -54.0(6) . . . . ?
C138 C137 C150 C145 57.1(6) . . . . ?

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

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



# ............... 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_CABCRu4f
_database_code_depnum_ccdc_archive 'CCDC 2256504'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2023-04-14 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 14 avril 2023                                            #
#------------------------------------------------------------------------------#


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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C39 H38 Cl2 N2 O3 Ru'
_chemical_formula_sum            'C39 H38 Cl2 N2 O3 Ru'
_chemical_formula_weight         754.68
_chemical_compound_source        'synthesis as described'

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

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_IT_number           61
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'
'-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                   17.4523(5)
_cell_length_b                   18.7939(4)
_cell_length_c                   20.0698(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6582.8(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9707
_cell_measurement_theta_min      2.3356
_cell_measurement_theta_max      27.4844
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      -0.0196145
_diffrn_orient_matrix_UB_21      0.0502537
_diffrn_orient_matrix_UB_31      0.0194323
_diffrn_orient_matrix_UB_12      -0.0228237
_diffrn_orient_matrix_UB_22      0.0092988
_diffrn_orient_matrix_UB_32      -0.0470851
_diffrn_orient_matrix_UB_13      -0.0416736
_diffrn_orient_matrix_UB_23      -0.0223686
_diffrn_orient_matrix_UB_33      0.0157831


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

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3104
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.681
_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  0.785
_exptl_absorpt_correction_T_max  0.855

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

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2022.10-0       #
# Number of scans            :        4                                        #
# Total length of scans  [*] :   232.00 (deg.)                                 #
# Total exposition time  [*] :           38 min.                               #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Fast     1.0  1.00    34.0   180  180.0    0.0    0.0    0.0   54.7 150.0 #
#  2 Fast@    1.0  1.00    34.0   180  180.0    0.0    0.0  180.0   54.7 150.0 #
#  3 Omega    5.0  0.50    34.0   194   97.0    0.1    2.7   72.0  -44.5 150.0 #
#  4 Phi      5.0  0.50    34.0   270  135.0    0.1    1.9  280.5  -24.0 150.0 #
#                                                                              #
#  @: attenuated beam                                                          #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_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           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0150
_diffrn_reflns_av_r_equivalents  0.0274
_diffrn_reflns_number            58884
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.167
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             7558
_reflns_number_gt                7061
_reflns_threshold_expression     >2sigma(I)

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

#------------------------------------------------------------------------------#
#                            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-2019_2 (Sheldrick, 2019)'
_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)+(0.0303P)²+5.9080P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         7558
_refine_ls_number_parameters     431
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0659
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.056

#------------------------------------------------------------------------------#
#               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
Ru11 Ru 0.28645(2) 0.59015(2) 0.69383(2) 0.01354(5) Uani 1 1 d . . . . .
Cl1 Cl 0.34842(2) 0.49313(2) 0.64867(2) 0.01959(8) Uani 1 1 d . . . . .
Cl2 Cl 0.20527(2) 0.68294(2) 0.66877(2) 0.02333(9) Uani 1 1 d . . . . .
C1 C 0.34360(9) 0.62409(8) 0.76310(8) 0.0159(3) Uani 1 1 d . . . . .
H1 H 0.331378 0.608713 0.806919 0.019 Uiso 1 1 calc R U . . .
C2 C 0.40666(9) 0.67330(8) 0.75444(8) 0.0156(3) Uani 1 1 d . . . . .
C3 C 0.44497(9) 0.70073(8) 0.80964(8) 0.0164(3) Uani 1 1 d . . . . .
H3 H 0.428538 0.689123 0.853433 0.020 Uiso 1 1 calc R U . . .
C4 C 0.50729(9) 0.74509(9) 0.79990(8) 0.0174(3) Uani 1 1 d . . . . .
C5 C 0.53279(9) 0.76255(9) 0.73678(9) 0.0200(3) Uani 1 1 d . . . . .
H5 H 0.576349 0.792322 0.731449 0.024 Uiso 1 1 calc R U . . .
C6 C 0.49477(9) 0.73657(9) 0.68133(9) 0.0196(3) Uani 1 1 d . . . . .
H6 H 0.511753 0.748673 0.637808 0.024 Uiso 1 1 calc R U . . .
C7 C 0.43117(9) 0.69239(8) 0.69002(8) 0.0159(3) Uani 1 1 d . . . . .
N8 N 0.54569(8) 0.77485(8) 0.85861(8) 0.0217(3) Uani 1 1 d . . . . .
O9 O 0.52730(9) 0.75222(9) 0.91355(7) 0.0396(4) Uani 1 1 d . . . . .
O10 O 0.59367(7) 0.82143(7) 0.84995(7) 0.0286(3) Uani 1 1 d . . . . .
O8 O 0.38825(6) 0.66309(6) 0.64072(6) 0.0181(2) Uani 1 1 d . . . . .
C12 C 0.41149(10) 0.67452(9) 0.57091(8) 0.0212(3) Uani 1 1 d . . . . .
H12 H 0.426901 0.725336 0.564696 0.025 Uiso 1 1 calc R U . . .
C13 C 0.47825(11) 0.62680(11) 0.55393(9) 0.0282(4) Uani 1 1 d . . . . .
H13A H 0.520595 0.636113 0.584793 0.042 Uiso 1 1 calc R U . . .
H13B H 0.495057 0.636380 0.508210 0.042 Uiso 1 1 calc R U . . .
H13C H 0.462452 0.576932 0.557761 0.042 Uiso 1 1 calc R U . . .
C14 C 0.34124(11) 0.65933(10) 0.52973(9) 0.0268(4) Uani 1 1 d . . . . .
H14A H 0.324939 0.610048 0.537052 0.040 Uiso 1 1 calc R U . . .
H14B H 0.353145 0.666321 0.482465 0.040 Uiso 1 1 calc R U . . .
H14C H 0.299932 0.691736 0.542885 0.040 Uiso 1 1 calc R U . . .
C21 C 0.21424(8) 0.54189(8) 0.75185(8) 0.0138(3) Uani 1 1 d . . . . .
C22 C 0.21205(8) 0.54262(8) 0.82893(8) 0.0148(3) Uani 1 1 d . . . . .
C23 C 0.27708(9) 0.49881(8) 0.86167(8) 0.0155(3) Uani 1 1 d . . . . .
C24 C 0.34137(9) 0.46980(9) 0.83134(8) 0.0175(3) Uani 1 1 d . . . . .
H24 H 0.351029 0.477955 0.785381 0.021 Uiso 1 1 calc R U . . .
C25 C 0.39169(10) 0.42850(9) 0.86916(9) 0.0208(3) Uani 1 1 d . . . . .
H25 H 0.436054 0.408877 0.848790 0.025 Uiso 1 1 calc R U . . .
C26 C 0.37766(10) 0.41584(9) 0.93594(9) 0.0232(4) Uani 1 1 d . . . . .
H26 H 0.412161 0.387430 0.961094 0.028 Uiso 1 1 calc R U . . .
C27 C 0.31306(10) 0.44469(9) 0.96634(9) 0.0215(3) Uani 1 1 d . . . . .
H27 H 0.303348 0.436040 1.012208 0.026 Uiso 1 1 calc R U . . .
C28 C 0.26313(9) 0.48596(9) 0.92948(8) 0.0185(3) Uani 1 1 d . . . . .
C29 C 0.18908(10) 0.51918(9) 0.95493(8) 0.0205(3) Uani 1 1 d . . . . .
H29 H 0.179802 0.510054 1.003354 0.025 Uiso 1 1 calc R U . . .
C30 C 0.19251(9) 0.59782(9) 0.93783(9) 0.0192(3) Uani 1 1 d . . . . .
C31 C 0.18031(10) 0.65261(10) 0.98250(9) 0.0249(4) Uani 1 1 d . . . . .
H31 H 0.171756 0.642632 1.028305 0.030 Uiso 1 1 calc R U . . .
C32 C 0.18066(10) 0.72248(10) 0.95975(10) 0.0279(4) Uani 1 1 d . . . . .
H32 H 0.172503 0.760449 0.990179 0.033 Uiso 1 1 calc R U . . .
C33 C 0.19283(10) 0.73695(10) 0.89304(10) 0.0266(4) Uani 1 1 d . . . . .
H33 H 0.193305 0.784912 0.878102 0.032 Uiso 1 1 calc R U . . .
C34 C 0.20449(9) 0.68172(9) 0.84715(9) 0.0206(3) Uani 1 1 d . . . . .
H34 H 0.212051 0.691931 0.801258 0.025 Uiso 1 1 calc R U . . .
C35 C 0.20483(9) 0.61214(9) 0.86971(8) 0.0169(3) Uani 1 1 d . . . . .
C36 C 0.12611(9) 0.48870(9) 0.90986(8) 0.0199(3) Uani 1 1 d . . . . .
H36 H 0.082692 0.463532 0.925984 0.024 Uiso 1 1 calc R U . . .
C37 C 0.13903(9) 0.50135(8) 0.84627(8) 0.0161(3) Uani 1 1 d . . . . .
C38 C 0.09466(9) 0.48626(8) 0.78448(8) 0.0162(3) Uani 1 1 d . . . . .
C39 C 0.02906(9) 0.53951(10) 0.77746(9) 0.0237(4) Uani 1 1 d . . . . .
H39A H -0.005609 0.534944 0.815636 0.036 Uiso 1 1 calc R U . . .
H39B H 0.000828 0.529851 0.736238 0.036 Uiso 1 1 calc R U . . .
H39C H 0.049871 0.587921 0.776018 0.036 Uiso 1 1 calc R U . . .
C40 C 0.06346(11) 0.41079(10) 0.78154(10) 0.0265(4) Uani 1 1 d . . . . .
H40A H 0.104585 0.377038 0.791834 0.040 Uiso 1 1 calc R U . . .
H40B H 0.043624 0.401226 0.736743 0.040 Uiso 1 1 calc R U . . .
H40C H 0.022047 0.405478 0.814140 0.040 Uiso 1 1 calc R U . . .
N41 N 0.15521(7) 0.50198(7) 0.73211(7) 0.0139(3) Uani 1 1 d . . . . .
C42 C 0.14736(9) 0.46807(8) 0.66749(8) 0.0149(3) Uani 1 1 d . . . . .
C43 C 0.18195(9) 0.40092(8) 0.65997(8) 0.0162(3) Uani 1 1 d . . . . .
C44 C 0.17051(9) 0.36439(9) 0.60060(8) 0.0191(3) Uani 1 1 d . . . . .
H44 H 0.194653 0.319554 0.594483 0.023 Uiso 1 1 calc R U . . .
C45 C 0.12483(9) 0.39149(9) 0.54993(8) 0.0194(3) Uani 1 1 d . . . . .
C46 C 0.09007(9) 0.45687(9) 0.55996(8) 0.0197(3) Uani 1 1 d . . . . .
H46 H 0.057750 0.475258 0.525988 0.024 Uiso 1 1 calc R U . . .
C47 C 0.10047(9) 0.49681(8) 0.61773(8) 0.0169(3) Uani 1 1 d . . . . .
C48 C 0.23078(10) 0.36621(9) 0.71302(9) 0.0209(3) Uani 1 1 d . . . . .
H48A H 0.210128 0.319012 0.723427 0.031 Uiso 1 1 calc R U . . .
H48B H 0.230414 0.395684 0.753295 0.031 Uiso 1 1 calc R U . . .
H48C H 0.283462 0.361433 0.696713 0.031 Uiso 1 1 calc R U . . .
C49 C 0.11404(11) 0.35299(10) 0.48470(9) 0.0263(4) Uani 1 1 d . . . . .
H49A H 0.150246 0.313238 0.482005 0.039 Uiso 1 1 calc R U . . .
H49B H 0.123340 0.385953 0.447736 0.039 Uiso 1 1 calc R U . . .
H49C H 0.061526 0.334763 0.481958 0.039 Uiso 1 1 calc R U . . .
C50 C 0.06154(10) 0.56817(9) 0.62151(9) 0.0232(3) Uani 1 1 d . . . . .
H50A H 0.074267 0.596070 0.581773 0.035 Uiso 1 1 calc R U . . .
H50B H 0.079078 0.593516 0.661365 0.035 Uiso 1 1 calc R U . . .
H50C H 0.005932 0.561375 0.623862 0.035 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
Ru11 C1 1.8260(16) . ?
Ru11 C21 1.9410(15) . ?
Ru11 Cl2 2.3024(4) . ?
Ru11 Cl1 2.3057(4) . ?
Ru11 O8 2.4842(11) . ?
C1 C2 1.448(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.393(2) . ?
C2 C7 1.408(2) . ?
C3 C4 1.384(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(2) . ?
C4 N8 1.466(2) . ?
C5 C6 1.385(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.397(2) . ?
C6 H6 0.9500 . ?
C7 O8 1.3576(19) . ?
N8 O10 1.2238(19) . ?
N8 O9 1.225(2) . ?
O8 C12 1.474(2) . ?
C12 C14 1.506(2) . ?
C12 C13 1.509(3) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 N41 1.3345(19) . ?
C21 C22 1.547(2) . ?
C22 C37 1.532(2) . ?
C22 C35 1.547(2) . ?
C22 C23 1.548(2) . ?
C23 C24 1.388(2) . ?
C23 C28 1.404(2) . ?
C24 C25 1.396(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.523(2) . ?
C29 C30 1.518(2) . ?
C29 C36 1.534(2) . ?
C29 H29 1.0000 . ?
C30 C31 1.382(2) . ?
C30 C35 1.410(2) . ?
C31 C32 1.390(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.403(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(2) . ?
C34 H34 0.9500 . ?
C36 C37 1.318(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.489(2) . ?
C38 N41 1.5194(19) . ?
C38 C40 1.520(2) . ?
C38 C39 1.527(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N41 C42 1.451(2) . ?
C42 C47 1.400(2) . ?
C42 C43 1.407(2) . ?
C43 C44 1.390(2) . ?
C43 C48 1.512(2) . ?
C44 C45 1.389(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(2) . ?
C45 C49 1.507(2) . ?
C46 C47 1.393(2) . ?
C46 H46 0.9500 . ?
C47 C50 1.505(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 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
C1 Ru11 C21 93.50(7) . . ?
C1 Ru11 Cl2 103.76(5) . . ?
C21 Ru11 Cl2 94.90(4) . . ?
C1 Ru11 Cl1 108.62(5) . . ?
C21 Ru11 Cl1 99.83(4) . . ?
Cl2 Ru11 Cl1 143.303(17) . . ?
C1 Ru11 O8 75.12(6) . . ?
C21 Ru11 O8 168.42(5) . . ?
Cl2 Ru11 O8 85.90(3) . . ?
Cl1 Ru11 O8 86.12(3) . . ?
C2 C1 Ru11 123.16(12) . . ?
C2 C1 H1 118.4 . . ?
Ru11 C1 H1 118.4 . . ?
C3 C2 C7 119.35(14) . . ?
C3 C2 C1 120.39(15) . . ?
C7 C2 C1 120.24(14) . . ?
C4 C3 C2 119.20(15) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 121.68(15) . . ?
C5 C4 N8 119.92(14) . . ?
C3 C4 N8 118.39(15) . . ?
C4 C5 C6 119.91(15) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 119.33(15) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
O8 C7 C6 126.04(15) . . ?
O8 C7 C2 113.47(14) . . ?
C6 C7 C2 120.48(15) . . ?
O10 N8 O9 123.75(15) . . ?
O10 N8 C4 118.13(15) . . ?
O9 N8 C4 118.11(14) . . ?
C7 O8 C12 118.80(12) . . ?
C7 O8 Ru11 107.80(9) . . ?
C12 O8 Ru11 133.22(9) . . ?
O8 C12 C14 105.66(14) . . ?
O8 C12 C13 109.90(14) . . ?
C14 C12 C13 113.08(15) . . ?
O8 C12 H12 109.4 . . ?
C14 C12 H12 109.4 . . ?
C13 C12 H12 109.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N41 C21 C22 106.42(13) . . ?
N41 C21 Ru11 125.86(12) . . ?
C22 C21 Ru11 127.71(11) . . ?
C37 C22 C35 103.87(12) . . ?
C37 C22 C21 104.08(12) . . ?
C35 C22 C21 122.58(14) . . ?
C37 C22 C23 104.13(13) . . ?
C35 C22 C23 106.52(12) . . ?
C21 C22 C23 113.66(13) . . ?
C24 C23 C28 119.87(15) . . ?
C24 C23 C22 127.97(14) . . ?
C28 C23 C22 112.07(14) . . ?
C23 C24 C25 119.23(16) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C26 C25 C24 120.73(16) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 120.08(16) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 119.66(16) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C23 120.43(16) . . ?
C27 C28 C29 125.85(15) . . ?
C23 C28 C29 113.70(14) . . ?
C30 C29 C28 106.83(13) . . ?
C30 C29 C36 104.98(14) . . ?
C28 C29 C36 104.89(13) . . ?
C30 C29 H29 113.1 . . ?
C28 C29 H29 113.1 . . ?
C36 C29 H29 113.1 . . ?
C31 C30 C35 120.69(17) . . ?
C31 C30 C29 124.93(16) . . ?
C35 C30 C29 114.26(14) . . ?
C30 C31 C32 119.35(17) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C33 C32 C31 120.30(16) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.84(18) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C35 C34 C33 119.02(17) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C30 119.80(15) . . ?
C34 C35 C22 128.71(15) . . ?
C30 C35 C22 111.37(14) . . ?
C37 C36 C29 112.40(14) . . ?
C37 C36 H36 123.8 . . ?
C29 C36 H36 123.8 . . ?
C36 C37 C38 133.09(15) . . ?
C36 C37 C22 116.99(15) . . ?
C38 C37 C22 109.86(13) . . ?
C37 C38 N41 100.22(12) . . ?
C37 C38 C40 113.35(14) . . ?
N41 C38 C40 113.81(13) . . ?
C37 C38 C39 109.98(13) . . ?
N41 C38 C39 109.27(13) . . ?
C40 C38 C39 109.83(14) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C21 N41 C42 125.79(13) . . ?
C21 N41 C38 116.16(13) . . ?
C42 N41 C38 117.85(12) . . ?
C47 C42 C43 121.36(14) . . ?
C47 C42 N41 121.55(14) . . ?
C43 C42 N41 116.69(14) . . ?
C44 C43 C42 118.26(15) . . ?
C44 C43 C48 118.14(15) . . ?
C42 C43 C48 123.59(15) . . ?
C45 C44 C43 121.94(15) . . ?
C45 C44 H44 119.0 . . ?
C43 C44 H44 119.0 . . ?
C46 C45 C44 118.05(15) . . ?
C46 C45 C49 119.82(16) . . ?
C44 C45 C49 122.10(16) . . ?
C45 C46 C47 122.82(15) . . ?
C45 C46 H46 118.6 . . ?
C47 C46 H46 118.6 . . ?
C46 C47 C42 117.52(15) . . ?
C46 C47 C50 117.61(15) . . ?
C42 C47 C50 124.87(15) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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
C21 Ru11 C1 C2 -173.68(13) . . . . ?
Cl2 Ru11 C1 C2 -77.76(13) . . . . ?
Cl1 Ru11 C1 C2 84.71(13) . . . . ?
O8 Ru11 C1 C2 4.12(12) . . . . ?
Ru11 C1 C2 C3 175.94(12) . . . . ?
Ru11 C1 C2 C7 -5.8(2) . . . . ?
C7 C2 C3 C4 -1.2(2) . . . . ?
C1 C2 C3 C4 177.05(14) . . . . ?
C2 C3 C4 C5 -0.4(2) . . . . ?
C2 C3 C4 N8 178.50(14) . . . . ?
C3 C4 C5 C6 1.3(2) . . . . ?
N8 C4 C5 C6 -177.59(15) . . . . ?
C4 C5 C6 C7 -0.5(2) . . . . ?
C5 C6 C7 O8 179.91(15) . . . . ?
C5 C6 C7 C2 -1.2(2) . . . . ?
C3 C2 C7 O8 -178.90(14) . . . . ?
C1 C2 C7 O8 2.8(2) . . . . ?
C3 C2 C7 C6 2.0(2) . . . . ?
C1 C2 C7 C6 -176.26(15) . . . . ?
C5 C4 N8 O10 8.8(2) . . . . ?
C3 C4 N8 O10 -170.12(15) . . . . ?
C5 C4 N8 O9 -171.98(17) . . . . ?
C3 C4 N8 O9 9.1(2) . . . . ?
C6 C7 O8 C12 3.6(2) . . . . ?
C2 C7 O8 C12 -175.43(13) . . . . ?
C6 C7 O8 Ru11 179.32(14) . . . . ?
C2 C7 O8 Ru11 0.32(15) . . . . ?
C7 O8 C12 C14 -160.63(14) . . . . ?
Ru11 O8 C12 C14 24.93(19) . . . . ?
C7 O8 C12 C13 77.07(18) . . . . ?
Ru11 O8 C12 C13 -97.37(16) . . . . ?
N41 C21 C22 C37 -4.07(16) . . . . ?
Ru11 C21 C22 C37 174.91(11) . . . . ?
N41 C21 C22 C35 -121.03(15) . . . . ?
Ru11 C21 C22 C35 57.94(19) . . . . ?
N41 C21 C22 C23 108.55(14) . . . . ?
Ru11 C21 C22 C23 -72.47(17) . . . . ?
C37 C22 C23 C24 123.61(17) . . . . ?
C35 C22 C23 C24 -126.98(17) . . . . ?
C21 C22 C23 C24 11.0(2) . . . . ?
C37 C22 C23 C28 -52.79(17) . . . . ?
C35 C22 C23 C28 56.62(17) . . . . ?
C21 C22 C23 C28 -165.38(13) . . . . ?
C28 C23 C24 C25 -0.5(2) . . . . ?
C22 C23 C24 C25 -176.61(15) . . . . ?
C23 C24 C25 C26 0.6(2) . . . . ?
C24 C25 C26 C27 -0.4(3) . . . . ?
C25 C26 C27 C28 0.0(3) . . . . ?
C26 C27 C28 C23 0.1(2) . . . . ?
C26 C27 C28 C29 178.01(16) . . . . ?
C24 C23 C28 C27 0.1(2) . . . . ?
C22 C23 C28 C27 176.82(14) . . . . ?
C24 C23 C28 C29 -178.01(14) . . . . ?
C22 C23 C28 C29 -1.29(19) . . . . ?
C27 C28 C29 C30 127.57(17) . . . . ?
C23 C28 C29 C30 -54.43(18) . . . . ?
C27 C28 C29 C36 -121.34(18) . . . . ?
C23 C28 C29 C36 56.65(18) . . . . ?
C28 C29 C30 C31 -128.44(17) . . . . ?
C36 C29 C30 C31 120.53(17) . . . . ?
C28 C29 C30 C35 55.41(18) . . . . ?
C36 C29 C30 C35 -55.61(18) . . . . ?
C35 C30 C31 C32 -0.3(3) . . . . ?
C29 C30 C31 C32 -176.26(16) . . . . ?
C30 C31 C32 C33 0.2(3) . . . . ?
C31 C32 C33 C34 0.4(3) . . . . ?
C32 C33 C34 C35 -1.0(3) . . . . ?
C33 C34 C35 C30 0.8(2) . . . . ?
C33 C34 C35 C22 176.38(15) . . . . ?
C31 C30 C35 C34 -0.2(2) . . . . ?
C29 C30 C35 C34 176.12(15) . . . . ?
C31 C30 C35 C22 -176.46(14) . . . . ?
C29 C30 C35 C22 -0.14(19) . . . . ?
C37 C22 C35 C34 -121.81(17) . . . . ?
C21 C22 C35 C34 -4.7(2) . . . . ?
C23 C22 C35 C34 128.58(17) . . . . ?
C37 C22 C35 C30 54.02(16) . . . . ?
C21 C22 C35 C30 171.09(14) . . . . ?
C23 C22 C35 C30 -55.58(16) . . . . ?
C30 C29 C36 C37 55.97(18) . . . . ?
C28 C29 C36 C37 -56.44(19) . . . . ?
C29 C36 C37 C38 -176.82(16) . . . . ?
C29 C36 C37 C22 0.1(2) . . . . ?
C35 C22 C37 C36 -56.08(19) . . . . ?
C21 C22 C37 C36 174.59(15) . . . . ?
C23 C22 C37 C36 55.27(18) . . . . ?
C35 C22 C37 C38 121.55(14) . . . . ?
C21 C22 C37 C38 -7.77(16) . . . . ?
C23 C22 C37 C38 -127.10(14) . . . . ?
C36 C37 C38 N41 -167.99(18) . . . . ?
C22 C37 C38 N41 14.90(16) . . . . ?
C36 C37 C38 C40 -46.3(3) . . . . ?
C22 C37 C38 C40 136.54(14) . . . . ?
C36 C37 C38 C39 77.0(2) . . . . ?
C22 C37 C38 C39 -100.09(15) . . . . ?
C22 C21 N41 C42 -159.64(14) . . . . ?
Ru11 C21 N41 C42 21.4(2) . . . . ?
C22 C21 N41 C38 15.01(17) . . . . ?
Ru11 C21 N41 C38 -163.99(11) . . . . ?
C37 C38 N41 C21 -19.27(17) . . . . ?
C40 C38 N41 C21 -140.58(15) . . . . ?
C39 C38 N41 C21 96.25(16) . . . . ?
C37 C38 N41 C42 155.82(13) . . . . ?
C40 C38 N41 C42 34.51(19) . . . . ?
C39 C38 N41 C42 -88.66(16) . . . . ?
C21 N41 C42 C47 -101.71(18) . . . . ?
C38 N41 C42 C47 83.72(18) . . . . ?
C21 N41 C42 C43 85.42(19) . . . . ?
C38 N41 C42 C43 -89.15(17) . . . . ?
C47 C42 C43 C44 2.1(2) . . . . ?
N41 C42 C43 C44 175.00(14) . . . . ?
C47 C42 C43 C48 -177.77(15) . . . . ?
N41 C42 C43 C48 -4.9(2) . . . . ?
C42 C43 C44 C45 -1.6(2) . . . . ?
C48 C43 C44 C45 178.27(15) . . . . ?
C43 C44 C45 C46 -0.1(2) . . . . ?
C43 C44 C45 C49 178.26(16) . . . . ?
C44 C45 C46 C47 1.5(2) . . . . ?
C49 C45 C46 C47 -176.94(16) . . . . ?
C45 C46 C47 C42 -1.0(2) . . . . ?
C45 C46 C47 C50 178.00(16) . . . . ?
C43 C42 C47 C46 -0.8(2) . . . . ?
N41 C42 C47 C46 -173.38(14) . . . . ?
C43 C42 C47 C50 -179.76(15) . . . . ?
N41 C42 C47 C50 7.7(2) . . . . ?

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

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


####################################################################### 
# 
# 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_gb_mm_134_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2260084'
loop_
_audit_author_name
_audit_author_address
'Mohand Melaimi'
;UCSD
United States of America
;
_audit_update_record             
;
2023-05-01 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;
_audit_creation_date             2023-05-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H35 Cl2 N O Ru, C H2 Cl2'
_chemical_formula_sum            'C34 H37 Cl4 N O Ru'
_chemical_formula_weight         718.51
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.759(2)
_cell_length_b                   16.076(3)
_cell_length_c                   18.341(3)
_cell_angle_alpha                110.149(6)
_cell_angle_beta                 96.057(6)
_cell_angle_gamma                90.840(6)
_cell_volume                     3231.9(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9814
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.024
_cell_measurement_theta_min      2.221
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.856
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.4912
_exptl_absorpt_correction_T_min  0.4684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0715 before and 0.0538 after correction. The Ratio of minimum to maximum transmission is 0.9536. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            55417
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.136
_diffrn_reflns_theta_min         1.351
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_type              fine-focus
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11994
_reflns_number_total             14226
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX2 v2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         14226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0211P)²+1.8440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0683
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C21(H21), C31(H31), C11A(H11A), C21A(H21A), C31A(H31A)
2.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C34A(H34C,H34D)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16),
 C18(H18), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), C6A(H6A), C7A(H7A),
  C8A(H8A), C9A(H9A), C13A(H13A), C14A(H14A), C15A(H15A), C16A(H16A),
 C18A(H18A), C24A(H24A), C27A(H27A), C28A(H28A), C29A(H29A), C30A(H30A)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C19A(H19D,H19E,H19F),
 C20A(H20D,H20E,H20F), C22A(H22D,H22E,H22F), C23A(H23D,H23E,H23F), C32A(H32D,
 H32E,H32F), C33A(H33D,H33E,H33F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.36056(2) 0.93614(2) 0.75379(2) 0.01008(4) Uani 1 1 d . . . . .
Cl1 Cl 0.19030(4) 0.99918(4) 0.72390(3) 0.01604(11) Uani 1 1 d . . . . .
Cl2 Cl 0.48338(4) 0.88670(3) 0.83679(3) 0.01526(11) Uani 1 1 d . . . . .
O1 O 0.25336(12) 0.80865(9) 0.72680(8) 0.0134(3) Uani 1 1 d . . . . .
N1 N 0.47120(15) 1.10484(11) 0.84481(10) 0.0128(4) Uani 1 1 d . . . . .
C1 C 0.46325(17) 1.03961(13) 0.77559(11) 0.0116(4) Uani 1 1 d . . . . .
C2 C 0.56794(19) 1.17457(14) 0.86229(12) 0.0162(5) Uani 1 1 d . . . . .
C3 C 0.60478(18) 1.15239(14) 0.78207(12) 0.0144(4) Uani 1 1 d . . . . .
C4 C 0.54859(17) 1.06312(13) 0.72768(11) 0.0112(4) Uani 1 1 d . . . . .
C5 C 0.49686(18) 1.07906(13) 0.65292(11) 0.0118(4) Uani 1 1 d . . . . .
C6 C 0.38496(18) 1.06067(14) 0.61684(12) 0.0141(4) Uani 1 1 d . . . . .
H6 H 0.329173 1.035576 0.638222 0.017 Uiso 1 1 calc R U . . .
C7 C 0.35550(19) 1.07967(14) 0.54844(12) 0.0169(5) Uani 1 1 d . . . . .
H7 H 0.278956 1.067757 0.523604 0.020 Uiso 1 1 calc R U . . .
C8 C 0.4363(2) 1.11549(15) 0.51666(12) 0.0177(5) Uani 1 1 d . . . . .
H8 H 0.415423 1.127573 0.469984 0.021 Uiso 1 1 calc R U . . .
C9 C 0.5486(2) 1.13392(15) 0.55305(13) 0.0182(5) Uani 1 1 d . . . . .
H9 H 0.604590 1.158087 0.531101 0.022 Uiso 1 1 calc R U . . .
C10 C 0.57789(19) 1.11682(14) 0.62120(12) 0.0148(4) Uani 1 1 d . . . . .
C11 C 0.69601(19) 1.13406(14) 0.66850(12) 0.0164(5) Uani 1 1 d . . . . .
H11 H 0.753286 1.162005 0.646135 0.020 Uiso 1 1 calc R U . . .
C12 C 0.72874(18) 1.04372(14) 0.67050(12) 0.0144(4) Uani 1 1 d . . . . .
C13 C 0.82494(19) 1.00053(15) 0.64307(12) 0.0179(5) Uani 1 1 d . . . . .
H13 H 0.877437 1.027261 0.620650 0.022 Uiso 1 1 calc R U . . .
C14 C 0.84403(19) 0.91742(15) 0.64867(12) 0.0185(5) Uani 1 1 d . . . . .
H14 H 0.908890 0.886784 0.628855 0.022 Uiso 1 1 calc R U . . .
C15 C 0.76919(19) 0.87945(15) 0.68285(12) 0.0172(5) Uani 1 1 d . . . . .
H15 H 0.784051 0.823502 0.687597 0.021 Uiso 1 1 calc R U . . .
C16 C 0.67157(18) 0.92254(14) 0.71059(11) 0.0131(4) Uani 1 1 d . . . . .
H16 H 0.620559 0.896381 0.734424 0.016 Uiso 1 1 calc R U . . .
C17 C 0.65030(18) 1.00376(14) 0.70286(11) 0.0120(4) Uani 1 1 d . . . . .
C18 C 0.67916(18) 1.19029(14) 0.75274(12) 0.0168(5) Uani 1 1 d . . . . .
H18 H 0.718063 1.246265 0.780687 0.020 Uiso 1 1 calc R U . . .
C19 C 0.5304(2) 1.26970(15) 0.89493(14) 0.0248(5) Uani 1 1 d . . . . .
H19A H 0.593995 1.311209 0.897749 0.037 Uiso 1 1 calc R U . . .
H19B H 0.508161 1.281284 0.947402 0.037 Uiso 1 1 calc R U . . .
H19C H 0.465011 1.277600 0.860569 0.037 Uiso 1 1 calc R U . . .
C20 C 0.6669(2) 1.15872(17) 0.91718(13) 0.0240(5) Uani 1 1 d . . . . .
H20A H 0.645920 1.177468 0.970567 0.036 Uiso 1 1 calc R U . . .
H20B H 0.735913 1.193136 0.916300 0.036 Uiso 1 1 calc R U . . .
H20C H 0.681898 1.095466 0.899613 0.036 Uiso 1 1 calc R U . . .
C21 C 0.38788(19) 1.10311(15) 0.90031(12) 0.0161(5) Uani 1 1 d . . . . .
H21 H 0.349013 1.042422 0.878833 0.019 Uiso 1 1 calc R U . . .
C22 C 0.2936(2) 1.16730(15) 0.90099(13) 0.0210(5) Uani 1 1 d . . . . .
H22A H 0.324214 1.228208 0.929742 0.032 Uiso 1 1 calc R U . . .
H22B H 0.230441 1.153485 0.926535 0.032 Uiso 1 1 calc R U . . .
H22C H 0.265463 1.161490 0.847136 0.032 Uiso 1 1 calc R U . . .
C23 C 0.4428(2) 1.11373(16) 0.98245(12) 0.0227(5) Uani 1 1 d . . . . .
H23A H 0.503040 1.071511 0.979008 0.034 Uiso 1 1 calc R U . . .
H23B H 0.384432 1.102152 1.012662 0.034 Uiso 1 1 calc R U . . .
H23C H 0.476197 1.174358 1.008415 0.034 Uiso 1 1 calc R U . . .
C24 C 0.40119(17) 0.87018(13) 0.65789(11) 0.0113(4) Uani 1 1 d . . . . .
H24 H 0.450546 0.895675 0.632522 0.014 Uiso 1 1 calc R U . . .
C25 C 0.35761(17) 0.77908(14) 0.62111(11) 0.0114(4) Uani 1 1 d . . . . .
C26 C 0.27740(18) 0.74651(14) 0.65781(11) 0.0120(4) Uani 1 1 d . . . . .
C27 C 0.22995(18) 0.66050(14) 0.62555(12) 0.0137(4) Uani 1 1 d . . . . .
H27 H 0.175149 0.639708 0.650703 0.016 Uiso 1 1 calc R U . . .
C28 C 0.26434(18) 0.60494(14) 0.55524(12) 0.0152(4) Uani 1 1 d . . . . .
H28 H 0.231668 0.546024 0.532203 0.018 Uiso 1 1 calc R U . . .
C29 C 0.34515(18) 0.63411(14) 0.51849(12) 0.0143(4) Uani 1 1 d . . . . .
H29 H 0.368261 0.595244 0.471021 0.017 Uiso 1 1 calc R U . . .
C30 C 0.39206(18) 0.72017(14) 0.55125(11) 0.0122(4) Uani 1 1 d . . . . .
H30 H 0.448258 0.739833 0.526338 0.015 Uiso 1 1 calc R U . . .
C31 C 0.16396(18) 0.78718(15) 0.76926(12) 0.0158(5) Uani 1 1 d . . . . .
H31 H 0.173021 0.725899 0.770482 0.019 Uiso 1 1 calc R U . . .
C32 C 0.04683(19) 0.79185(16) 0.72761(14) 0.0219(5) Uani 1 1 d . . . . .
H32A H 0.033862 0.853501 0.732429 0.033 Uiso 1 1 calc R U . . .
H32B H -0.012349 0.769901 0.751333 0.033 Uiso 1 1 calc R U . . .
H32C H 0.043388 0.755148 0.672190 0.033 Uiso 1 1 calc R U . . .
C33 C 0.1845(2) 0.85388(15) 0.85203(13) 0.0207(5) Uani 1 1 d . . . . .
H33A H 0.261674 0.848697 0.875449 0.031 Uiso 1 1 calc R U . . .
H33B H 0.127874 0.841973 0.883288 0.031 Uiso 1 1 calc R U . . .
H33C H 0.177054 0.914024 0.850765 0.031 Uiso 1 1 calc R U . . .
Ru1A Ru 0.98107(2) 0.43838(2) 0.74602(2) 0.00973(4) Uani 1 1 d . . . . .
Cl1A Cl 0.88401(4) 0.38258(3) 0.82542(3) 0.01436(11) Uani 1 1 d . . . . .
Cl2A Cl 1.14240(4) 0.50795(4) 0.72278(3) 0.01663(11) Uani 1 1 d . . . . .
O1A O 1.07685(12) 0.31046(9) 0.71454(8) 0.0145(3) Uani 1 1 d . . . . .
N1A N 0.90101(14) 0.60260(11) 0.84111(9) 0.0109(4) Uani 1 1 d . . . . .
C1A C 0.88727(17) 0.54045(13) 0.76973(11) 0.0114(4) Uani 1 1 d . . . . .
C2A C 0.80874(18) 0.66875(14) 0.85921(12) 0.0136(4) Uani 1 1 d . . . . .
C3A C 0.74943(18) 0.65130(13) 0.77820(12) 0.0130(4) Uani 1 1 d . . . . .
C4A C 0.78779(18) 0.56450(13) 0.72170(11) 0.0111(4) Uani 1 1 d . . . . .
C5A C 0.67722(17) 0.50293(14) 0.69404(11) 0.0110(4) Uani 1 1 d . . . . .
C6A C 0.65840(18) 0.41986(14) 0.69917(11) 0.0131(4) Uani 1 1 d . . . . .
H6A H 0.717503 0.393637 0.721863 0.016 Uiso 1 1 calc R U . . .
C7A C 0.55079(18) 0.37514(15) 0.67034(12) 0.0161(5) Uani 1 1 d . . . . .
H7A H 0.537110 0.318117 0.673411 0.019 Uiso 1 1 calc R U . . .
C8A C 0.46446(19) 0.41320(15) 0.63750(12) 0.0174(5) Uani 1 1 d . . . . .
H8A H 0.392514 0.381694 0.617081 0.021 Uiso 1 1 calc R U . . .
C9A C 0.48258(18) 0.49745(15) 0.63425(12) 0.0168(5) Uani 1 1 d . . . . .
H9A H 0.422838 0.523753 0.612205 0.020 Uiso 1 1 calc R U . . .
C10A C 0.58797(18) 0.54296(14) 0.66325(11) 0.0136(4) Uani 1 1 d . . . . .
C11A C 0.62022(18) 0.63577(14) 0.66489(12) 0.0150(4) Uani 1 1 d . . . . .
H11A H 0.555556 0.663704 0.643627 0.018 Uiso 1 1 calc R U . . .
C12A C 0.72345(18) 0.62470(14) 0.61926(12) 0.0143(4) Uani 1 1 d . . . . .
C13A C 0.73168(19) 0.65034(14) 0.55516(12) 0.0161(5) Uani 1 1 d . . . . .
H13A H 0.668976 0.675970 0.535259 0.019 Uiso 1 1 calc R U . . .
C14A C 0.83234(19) 0.63830(14) 0.52015(12) 0.0174(5) Uani 1 1 d . . . . .
H14A H 0.839127 0.656354 0.476562 0.021 Uiso 1 1 calc R U . . .
C15A C 0.92286(19) 0.59981(14) 0.54915(12) 0.0156(4) Uani 1 1 d . . . . .
H15A H 0.991337 0.591418 0.524866 0.019 Uiso 1 1 calc R U . . .
C16A C 0.91503(18) 0.57319(13) 0.61346(11) 0.0124(4) Uani 1 1 d . . . . .
H16A H 0.977447 0.546801 0.632810 0.015 Uiso 1 1 calc R U . . .
C17A C 0.81471(18) 0.58586(13) 0.64866(11) 0.0117(4) Uani 1 1 d . . . . .
C18A C 0.66522(18) 0.68906(14) 0.75026(12) 0.0155(5) Uani 1 1 d . . . . .
H18A H 0.635559 0.743449 0.779820 0.019 Uiso 1 1 calc R U . . .
C19A C 0.72368(19) 0.64286(15) 0.90690(12) 0.0189(5) Uani 1 1 d . . . . .
H19D H 0.759547 0.655872 0.960626 0.028 Uiso 1 1 calc R U . . .
H19E H 0.702146 0.579304 0.883065 0.028 Uiso 1 1 calc R U . . .
H19F H 0.655110 0.676884 0.907413 0.028 Uiso 1 1 calc R U . . .
C20A C 0.8543(2) 0.76527(14) 0.89933(13) 0.0193(5) Uani 1 1 d . . . . .
H20D H 0.909604 0.779677 0.868488 0.029 Uiso 1 1 calc R U . . .
H20E H 0.891870 0.773383 0.951787 0.029 Uiso 1 1 calc R U . . .
H20F H 0.790488 0.804574 0.903398 0.029 Uiso 1 1 calc R U . . .
C21A C 0.99837(18) 0.60000(14) 0.89969(12) 0.0146(4) Uani 1 1 d . . . . .
H21A H 1.031145 0.540745 0.877127 0.018 Uiso 1 1 calc R U . . .
C22A C 0.9639(2) 0.60384(16) 0.97841(12) 0.0211(5) Uani 1 1 d . . . . .
H22D H 0.903252 0.557960 0.970292 0.032 Uiso 1 1 calc R U . . .
H22E H 0.935655 0.662355 1.005048 0.032 Uiso 1 1 calc R U . . .
H22F H 1.030430 0.593661 1.010572 0.032 Uiso 1 1 calc R U . . .
C23A C 1.0951(2) 0.66820(16) 0.90921(13) 0.0218(5) Uani 1 1 d . . . . .
H23D H 1.072149 0.727480 0.939100 0.033 Uiso 1 1 calc R U . . .
H23E H 1.111668 0.666731 0.857539 0.033 Uiso 1 1 calc R U . . .
H23F H 1.163738 0.654301 0.937116 0.033 Uiso 1 1 calc R U . . .
C24A C 0.91145(18) 0.37787(14) 0.64700(12) 0.0128(4) Uani 1 1 d . . . . .
H24A H 0.853460 0.404264 0.623532 0.015 Uiso 1 1 calc R U . . .
C25A C 0.94541(18) 0.28950(14) 0.60469(12) 0.0133(4) Uani 1 1 d . . . . .
C26A C 1.03325(18) 0.25389(14) 0.64146(12) 0.0134(4) Uani 1 1 d . . . . .
C27A C 1.06913(19) 0.16937(14) 0.60460(13) 0.0180(5) Uani 1 1 d . . . . .
H27A H 1.127599 0.145235 0.629879 0.022 Uiso 1 1 calc R U . . .
C28A C 1.0173(2) 0.12070(15) 0.52958(13) 0.0214(5) Uani 1 1 d . . . . .
H28A H 1.042531 0.063296 0.503421 0.026 Uiso 1 1 calc R U . . .
C29A C 0.9297(2) 0.15373(15) 0.49178(13) 0.0213(5) Uani 1 1 d . . . . .
H29A H 0.894958 0.119137 0.440890 0.026 Uiso 1 1 calc R U . . .
C30A C 0.89415(19) 0.23776(15) 0.52967(12) 0.0174(5) Uani 1 1 d . . . . .
H30A H 0.834203 0.260779 0.504564 0.021 Uiso 1 1 calc R U . . .
C31A C 1.17800(18) 0.28644(15) 0.75605(12) 0.0159(5) Uani 1 1 d . . . . .
H31A H 1.166350 0.224273 0.754994 0.019 Uiso 1 1 calc R U . . .
C32A C 1.18676(19) 0.35053(15) 0.83967(12) 0.0193(5) Uani 1 1 d . . . . .
H32D H 1.117198 0.343573 0.862584 0.029 Uiso 1 1 calc R U . . .
H32E H 1.195274 0.411491 0.840244 0.029 Uiso 1 1 calc R U . . .
H32F H 1.253473 0.337943 0.870230 0.029 Uiso 1 1 calc R U . . .
C33A C 1.28348(19) 0.29413(16) 0.71730(14) 0.0228(5) Uani 1 1 d . . . . .
H33D H 1.297911 0.356061 0.721990 0.034 Uiso 1 1 calc R U . . .
H33E H 1.270987 0.256810 0.661886 0.034 Uiso 1 1 calc R U . . .
H33F H 1.349706 0.274487 0.742994 0.034 Uiso 1 1 calc R U . . .
Cl3 Cl 0.43337(7) 0.53563(5) 0.91572(4) 0.04423(19) Uani 1 1 d . . . . .
Cl4 Cl 0.40880(5) 0.67095(4) 0.84227(4) 0.03438(15) Uani 1 1 d . . . . .
C34 C 0.4229(2) 0.55702(16) 0.82681(13) 0.0246(5) Uani 1 1 d . . . . .
H34A H 0.492180 0.537173 0.800674 0.030 Uiso 1 1 calc R U . . .
H34B H 0.355731 0.522446 0.791724 0.030 Uiso 1 1 calc R U . . .
Cl3A Cl 0.96789(7) 0.05310(5) 0.92990(4) 0.04192(18) Uani 1 1 d . . . . .
Cl4A Cl 0.96338(5) 0.17560(4) 0.84305(4) 0.03271(15) Uani 1 1 d . . . . .
C34A C 0.9471(2) 0.06363(16) 0.83635(13) 0.0238(5) Uani 1 1 d . . . . .
H34C H 1.003280 0.028471 0.803416 0.029 Uiso 1 1 calc R U . . .
H34D H 0.869384 0.039428 0.810824 0.029 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.3551(6) . ?
Ru1 Cl2 2.3320(6) . ?
Ru1 O1 2.2645(15) . ?
Ru1 C1 1.940(2) . ?
Ru1 C24 1.831(2) . ?
O1 C26 1.376(2) . ?
O1 C31 1.476(2) . ?
N1 C1 1.332(3) . ?
N1 C2 1.514(3) . ?
N1 C21 1.492(3) . ?
C1 C4 1.525(3) . ?
C2 C3 1.502(3) . ?
C2 C19 1.529(3) . ?
C2 C20 1.540(3) . ?
C3 C4 1.529(3) . ?
C3 C18 1.317(3) . ?
C4 C5 1.545(3) . ?
C4 C17 1.548(3) . ?
C5 C6 1.388(3) . ?
C5 C10 1.399(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.401(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(3) . ?
C10 C11 1.525(3) . ?
C11 H11 1.0000 . ?
C11 C12 1.519(3) . ?
C11 C18 1.533(3) . ?
C12 C13 1.385(3) . ?
C12 C17 1.406(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.400(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(3) . ?
C18 H18 0.9500 . ?
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 H21 1.0000 . ?
C21 C22 1.524(3) . ?
C21 C23 1.527(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.445(3) . ?
C25 C26 1.407(3) . ?
C25 C30 1.410(3) . ?
C26 C27 1.385(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(3) . ?
C30 H30 0.9500 . ?
C31 H31 1.0000 . ?
C31 C32 1.519(3) . ?
C31 C33 1.519(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
Ru1A Cl1A 2.3343(6) . ?
Ru1A Cl2A 2.3383(6) . ?
Ru1A O1A 2.2842(14) . ?
Ru1A C1A 1.939(2) . ?
Ru1A C24A 1.833(2) . ?
O1A C26A 1.374(2) . ?
O1A C31A 1.473(2) . ?
N1A C1A 1.337(3) . ?
N1A C2A 1.512(3) . ?
N1A C21A 1.496(3) . ?
C1A C4A 1.525(3) . ?
C2A C3A 1.504(3) . ?
C2A C19A 1.537(3) . ?
C2A C20A 1.530(3) . ?
C3A C4A 1.531(3) . ?
C3A C18A 1.318(3) . ?
C4A C5A 1.551(3) . ?
C4A C17A 1.554(3) . ?
C5A C6A 1.387(3) . ?
C5A C10A 1.407(3) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.403(3) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.382(3) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.390(3) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.386(3) . ?
C10A C11A 1.523(3) . ?
C11A H11A 1.0000 . ?
C11A C12A 1.524(3) . ?
C11A C18A 1.534(3) . ?
C12A C13A 1.385(3) . ?
C12A C17A 1.401(3) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.390(3) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.387(3) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.397(3) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.388(3) . ?
C18A H18A 0.9500 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21A 1.0000 . ?
C21A C22A 1.522(3) . ?
C21A C23A 1.522(3) . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24A 0.9500 . ?
C24A C25A 1.450(3) . ?
C25A C26A 1.409(3) . ?
C25A C30A 1.404(3) . ?
C26A C27A 1.388(3) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.394(3) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.394(3) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.383(3) . ?
C30A H30A 0.9500 . ?
C31A H31A 1.0000 . ?
C31A C32A 1.516(3) . ?
C31A C33A 1.517(3) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
Cl3 C34 1.771(2) . ?
Cl4 C34 1.767(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
Cl3A C34A 1.774(2) . ?
Cl4A C34A 1.768(2) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?

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
Cl2 Ru1 Cl1 152.076(19) . . ?
O1 Ru1 Cl1 86.94(4) . . ?
O1 Ru1 Cl2 86.73(4) . . ?
C1 Ru1 Cl1 97.43(6) . . ?
C1 Ru1 Cl2 90.11(6) . . ?
C1 Ru1 O1 175.34(7) . . ?
C24 Ru1 Cl1 103.89(6) . . ?
C24 Ru1 Cl2 101.50(6) . . ?
C24 Ru1 O1 78.81(7) . . ?
C24 Ru1 C1 98.50(9) . . ?
C26 O1 Ru1 110.49(12) . . ?
C26 O1 C31 119.44(16) . . ?
C31 O1 Ru1 130.01(12) . . ?
C1 N1 C2 116.77(17) . . ?
C1 N1 C21 118.63(18) . . ?
C21 N1 C2 124.58(17) . . ?
N1 C1 Ru1 120.35(15) . . ?
N1 C1 C4 107.62(18) . . ?
C4 C1 Ru1 131.97(14) . . ?
N1 C2 C19 113.68(18) . . ?
N1 C2 C20 110.73(18) . . ?
C3 C2 N1 99.86(16) . . ?
C3 C2 C19 112.44(18) . . ?
C3 C2 C20 108.90(18) . . ?
C19 C2 C20 110.72(19) . . ?
C2 C3 C4 110.18(17) . . ?
C18 C3 C2 133.3(2) . . ?
C18 C3 C4 116.33(19) . . ?
C1 C4 C3 104.00(16) . . ?
C1 C4 C5 116.08(17) . . ?
C1 C4 C17 119.88(17) . . ?
C3 C4 C5 105.78(16) . . ?
C3 C4 C17 104.45(16) . . ?
C5 C4 C17 105.21(16) . . ?
C6 C5 C4 128.00(18) . . ?
C6 C5 C10 119.88(19) . . ?
C10 C5 C4 112.12(18) . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.0(2) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(2) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(2) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.5(2) . . ?
C10 C9 H9 120.2 . . ?
C5 C10 C11 113.26(18) . . ?
C9 C10 C5 120.7(2) . . ?
C9 C10 C11 126.0(2) . . ?
C10 C11 H11 113.0 . . ?
C10 C11 C18 106.70(17) . . ?
C12 C11 C10 104.54(17) . . ?
C12 C11 H11 113.0 . . ?
C12 C11 C18 106.00(17) . . ?
C18 C11 H11 113.0 . . ?
C13 C12 C11 125.7(2) . . ?
C13 C12 C17 120.4(2) . . ?
C17 C12 C11 113.98(19) . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.4(2) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(2) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(2) . . ?
C17 C16 H16 120.4 . . ?
C12 C17 C4 111.18(18) . . ?
C16 C17 C4 128.80(19) . . ?
C16 C17 C12 120.00(19) . . ?
C3 C18 C11 112.54(19) . . ?
C3 C18 H18 123.7 . . ?
C11 C18 H18 123.7 . . ?
C2 C19 H19A 109.5 . . ?
C2 C19 H19B 109.5 . . ?
C2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2 C20 H20A 109.5 . . ?
C2 C20 H20B 109.5 . . ?
C2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 H21 105.8 . . ?
N1 C21 C22 111.78(17) . . ?
N1 C21 C23 114.37(18) . . ?
C22 C21 H21 105.8 . . ?
C22 C21 C23 112.46(18) . . ?
C23 C21 H21 105.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Ru1 C24 H24 120.3 . . ?
C25 C24 Ru1 119.48(15) . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 118.16(18) . . ?
C26 C25 C30 117.85(19) . . ?
C30 C25 C24 123.98(19) . . ?
O1 C26 C25 112.79(18) . . ?
O1 C26 C27 125.53(19) . . ?
C27 C26 C25 121.68(19) . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.6(2) . . ?
C28 C27 H27 120.7 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.2(2) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.66(19) . . ?
C30 C29 H29 120.2 . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 120.90(19) . . ?
C29 C30 H30 119.5 . . ?
O1 C31 H31 109.5 . . ?
O1 C31 C32 109.24(17) . . ?
O1 C31 C33 106.00(17) . . ?
C32 C31 H31 109.5 . . ?
C33 C31 H31 109.5 . . ?
C33 C31 C32 113.15(19) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Cl1A Ru1A Cl2A 151.154(19) . . ?
O1A Ru1A Cl1A 86.67(4) . . ?
O1A Ru1A Cl2A 87.77(4) . . ?
C1A Ru1A Cl1A 90.43(6) . . ?
C1A Ru1A Cl2A 96.75(6) . . ?
C1A Ru1A O1A 174.92(7) . . ?
C24A Ru1A Cl1A 103.95(7) . . ?
C24A Ru1A Cl2A 102.70(6) . . ?
C24A Ru1A O1A 78.93(7) . . ?
C24A Ru1A C1A 97.77(9) . . ?
C26A O1A Ru1A 109.82(12) . . ?
C26A O1A C31A 119.50(16) . . ?
C31A O1A Ru1A 130.42(12) . . ?
C1A N1A C2A 115.99(17) . . ?
C1A N1A C21A 120.17(17) . . ?
C21A N1A C2A 123.68(16) . . ?
N1A C1A Ru1A 120.04(15) . . ?
N1A C1A C4A 108.13(17) . . ?
C4A C1A Ru1A 131.71(14) . . ?
N1A C2A C19A 110.25(17) . . ?
N1A C2A C20A 114.21(17) . . ?
C3A C2A N1A 100.19(15) . . ?
C3A C2A C19A 108.01(18) . . ?
C3A C2A C20A 112.50(18) . . ?
C20A C2A C19A 111.07(17) . . ?
C2A C3A C4A 109.92(17) . . ?
C18A C3A C2A 133.03(19) . . ?
C18A C3A C4A 116.49(18) . . ?
C1A C4A C3A 103.67(16) . . ?
C1A C4A C5A 119.36(17) . . ?
C1A C4A C17A 117.48(17) . . ?
C3A C4A C5A 104.27(16) . . ?
C3A C4A C17A 105.43(16) . . ?
C5A C4A C17A 105.01(16) . . ?
C6A C5A C4A 128.31(18) . . ?
C6A C5A C10A 120.22(19) . . ?
C10A C5A C4A 111.43(18) . . ?
C5A C6A H6A 120.5 . . ?
C5A C6A C7A 119.0(2) . . ?
C7A C6A H6A 120.5 . . ?
C6A C7A H7A 119.7 . . ?
C8A C7A C6A 120.7(2) . . ?
C8A C7A H7A 119.7 . . ?
C7A C8A H8A 119.9 . . ?
C7A C8A C9A 120.2(2) . . ?
C9A C8A H8A 119.9 . . ?
C8A C9A H9A 120.1 . . ?
C10A C9A C8A 119.9(2) . . ?
C10A C9A H9A 120.1 . . ?
C5A C10A C11A 114.06(19) . . ?
C9A C10A C5A 119.9(2) . . ?
C9A C10A C11A 125.99(19) . . ?
C10A C11A H11A 113.1 . . ?
C10A C11A C12A 105.12(17) . . ?
C10A C11A C18A 105.68(16) . . ?
C12A C11A H11A 113.1 . . ?
C12A C11A C18A 106.02(17) . . ?
C18A C11A H11A 113.1 . . ?
C13A C12A C11A 125.53(19) . . ?
C13A C12A C17A 120.9(2) . . ?
C17A C12A C11A 113.61(18) . . ?
C12A C13A H13A 120.2 . . ?
C12A C13A C14A 119.5(2) . . ?
C14A C13A H13A 120.2 . . ?
C13A C14A H14A 120.1 . . ?
C15A C14A C13A 119.7(2) . . ?
C15A C14A H14A 120.1 . . ?
C14A C15A H15A 119.4 . . ?
C14A C15A C16A 121.1(2) . . ?
C16A C15A H15A 119.4 . . ?
C15A C16A H16A 120.5 . . ?
C17A C16A C15A 119.0(2) . . ?
C17A C16A H16A 120.5 . . ?
C12A C17A C4A 112.07(18) . . ?
C16A C17A C4A 128.19(19) . . ?
C16A C17A C12A 119.72(19) . . ?
C3A C18A C11A 112.78(18) . . ?
C3A C18A H18A 123.6 . . ?
C11A C18A H18A 123.6 . . ?
C2A C19A H19D 109.5 . . ?
C2A C19A H19E 109.5 . . ?
C2A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C2A C20A H20D 109.5 . . ?
C2A C20A H20E 109.5 . . ?
C2A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
N1A C21A H21A 105.7 . . ?
N1A C21A C22A 114.72(18) . . ?
N1A C21A C23A 112.54(17) . . ?
C22A C21A H21A 105.7 . . ?
C23A C21A H21A 105.7 . . ?
C23A C21A C22A 111.56(18) . . ?
C21A C22A H22D 109.5 . . ?
C21A C22A H22E 109.5 . . ?
C21A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21A C23A H23D 109.5 . . ?
C21A C23A H23E 109.5 . . ?
C21A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
Ru1A C24A H24A 120.2 . . ?
C25A C24A Ru1A 119.61(15) . . ?
C25A C24A H24A 120.2 . . ?
C26A C25A C24A 118.04(19) . . ?
C30A C25A C24A 123.18(19) . . ?
C30A C25A C26A 118.77(19) . . ?
O1A C26A C25A 113.55(17) . . ?
O1A C26A C27A 125.42(19) . . ?
C27A C26A C25A 121.0(2) . . ?
C26A C27A H27A 120.8 . . ?
C26A C27A C28A 118.4(2) . . ?
C28A C27A H27A 120.8 . . ?
C27A C28A H28A 119.0 . . ?
C27A C28A C29A 122.0(2) . . ?
C29A C28A H28A 119.0 . . ?
C28A C29A H29A 120.6 . . ?
C30A C29A C28A 118.8(2) . . ?
C30A C29A H29A 120.6 . . ?
C25A C30A H30A 119.5 . . ?
C29A C30A C25A 120.9(2) . . ?
C29A C30A H30A 119.5 . . ?
O1A C31A H31A 109.8 . . ?
O1A C31A C32A 105.80(16) . . ?
O1A C31A C33A 109.72(17) . . ?
C32A C31A H31A 109.8 . . ?
C32A C31A C33A 111.95(19) . . ?
C33A C31A H31A 109.8 . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C31A C33A H33D 109.5 . . ?
C31A C33A H33E 109.5 . . ?
C31A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
Cl3 C34 H34A 109.3 . . ?
Cl3 C34 H34B 109.3 . . ?
Cl4 C34 Cl3 111.80(13) . . ?
Cl4 C34 H34A 109.3 . . ?
Cl4 C34 H34B 109.3 . . ?
H34A C34 H34B 107.9 . . ?
Cl3A C34A H34C 109.3 . . ?
Cl3A C34A H34D 109.3 . . ?
Cl4A C34A Cl3A 111.48(13) . . ?
Cl4A C34A H34C 109.3 . . ?
Cl4A C34A H34D 109.3 . . ?
H34C C34A H34D 108.0 . . ?

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
Ru1 O1 C26 C25 -2.3(2) . . . . ?
Ru1 O1 C26 C27 177.73(17) . . . . ?
Ru1 O1 C31 C32 101.40(18) . . . . ?
Ru1 O1 C31 C33 -20.8(2) . . . . ?
Ru1 C1 C4 C3 -177.10(15) . . . . ?
Ru1 C1 C4 C5 67.2(2) . . . . ?
Ru1 C1 C4 C17 -61.0(3) . . . . ?
Ru1 C24 C25 C26 5.2(3) . . . . ?
Ru1 C24 C25 C30 -173.64(15) . . . . ?
Cl1 Ru1 C24 C25 -88.71(15) . . . . ?
Cl2 Ru1 C24 C25 79.56(16) . . . . ?
O1 Ru1 C24 C25 -4.73(15) . . . . ?
O1 C26 C27 C28 -179.27(18) . . . . ?
N1 C1 C4 C3 -0.1(2) . . . . ?
N1 C1 C4 C5 -115.84(19) . . . . ?
N1 C1 C4 C17 115.98(19) . . . . ?
N1 C2 C3 C4 -11.7(2) . . . . ?
N1 C2 C3 C18 174.0(2) . . . . ?
C1 Ru1 C24 C25 171.41(16) . . . . ?
C1 N1 C2 C3 12.6(2) . . . . ?
C1 N1 C2 C19 132.6(2) . . . . ?
C1 N1 C2 C20 -102.0(2) . . . . ?
C1 N1 C21 C22 -101.9(2) . . . . ?
C1 N1 C21 C23 128.8(2) . . . . ?
C1 C4 C5 C6 -11.6(3) . . . . ?
C1 C4 C5 C10 168.29(17) . . . . ?
C1 C4 C17 C12 -170.46(18) . . . . ?
C1 C4 C17 C16 7.8(3) . . . . ?
C2 N1 C1 Ru1 169.23(13) . . . . ?
C2 N1 C1 C4 -8.2(2) . . . . ?
C2 N1 C21 C22 80.1(2) . . . . ?
C2 N1 C21 C23 -49.2(3) . . . . ?
C2 C3 C4 C1 8.0(2) . . . . ?
C2 C3 C4 C5 130.80(18) . . . . ?
C2 C3 C4 C17 -118.45(18) . . . . ?
C2 C3 C18 C11 172.7(2) . . . . ?
C3 C4 C5 C6 -126.4(2) . . . . ?
C3 C4 C5 C10 53.6(2) . . . . ?
C3 C4 C17 C12 -54.6(2) . . . . ?
C3 C4 C17 C16 123.7(2) . . . . ?
C4 C3 C18 C11 -1.4(3) . . . . ?
C4 C5 C6 C7 -179.45(19) . . . . ?
C4 C5 C10 C9 178.31(19) . . . . ?
C4 C5 C10 C11 -0.8(2) . . . . ?
C5 C4 C17 C12 56.6(2) . . . . ?
C5 C4 C17 C16 -125.1(2) . . . . ?
C5 C6 C7 C8 0.5(3) . . . . ?
C5 C10 C11 C12 57.8(2) . . . . ?
C5 C10 C11 C18 -54.3(2) . . . . ?
C6 C5 C10 C9 -1.7(3) . . . . ?
C6 C5 C10 C11 179.12(18) . . . . ?
C6 C7 C8 C9 -0.6(3) . . . . ?
C7 C8 C9 C10 -0.5(3) . . . . ?
C8 C9 C10 C5 1.7(3) . . . . ?
C8 C9 C10 C11 -179.3(2) . . . . ?
C9 C10 C11 C12 -121.3(2) . . . . ?
C9 C10 C11 C18 126.7(2) . . . . ?
C10 C5 C6 C7 0.6(3) . . . . ?
C10 C11 C12 C13 121.5(2) . . . . ?
C10 C11 C12 C17 -57.7(2) . . . . ?
C10 C11 C18 C3 56.1(2) . . . . ?
C11 C12 C13 C14 -179.9(2) . . . . ?
C11 C12 C17 C4 0.6(2) . . . . ?
C11 C12 C17 C16 -177.90(18) . . . . ?
C12 C11 C18 C3 -54.9(2) . . . . ?
C12 C13 C14 C15 -1.5(3) . . . . ?
C13 C12 C17 C4 -178.70(18) . . . . ?
C13 C12 C17 C16 2.8(3) . . . . ?
C13 C14 C15 C16 1.6(3) . . . . ?
C14 C15 C16 C17 0.5(3) . . . . ?
C15 C16 C17 C4 179.16(19) . . . . ?
C15 C16 C17 C12 -2.7(3) . . . . ?
C17 C4 C5 C6 123.4(2) . . . . ?
C17 C4 C5 C10 -56.6(2) . . . . ?
C17 C12 C13 C14 -0.7(3) . . . . ?
C18 C3 C4 C1 -176.57(18) . . . . ?
C18 C3 C4 C5 -53.8(2) . . . . ?
C18 C3 C4 C17 57.0(2) . . . . ?
C18 C11 C12 C13 -126.0(2) . . . . ?
C18 C11 C12 C17 54.8(2) . . . . ?
C19 C2 C3 C4 -132.51(19) . . . . ?
C19 C2 C3 C18 53.1(3) . . . . ?
C20 C2 C3 C4 104.4(2) . . . . ?
C20 C2 C3 C18 -69.9(3) . . . . ?
C21 N1 C1 Ru1 -8.9(2) . . . . ?
C21 N1 C1 C4 173.66(16) . . . . ?
C21 N1 C2 C3 -169.33(17) . . . . ?
C21 N1 C2 C19 -49.4(3) . . . . ?
C21 N1 C2 C20 76.0(2) . . . . ?
C24 C25 C26 O1 -1.2(3) . . . . ?
C24 C25 C26 C27 178.76(19) . . . . ?
C24 C25 C30 C29 -178.82(19) . . . . ?
C25 C26 C27 C28 0.8(3) . . . . ?
C26 O1 C31 C32 -75.5(2) . . . . ?
C26 O1 C31 C33 162.24(17) . . . . ?
C26 C25 C30 C29 2.4(3) . . . . ?
C26 C27 C28 C29 0.8(3) . . . . ?
C27 C28 C29 C30 -0.8(3) . . . . ?
C28 C29 C30 C25 -0.9(3) . . . . ?
C30 C25 C26 O1 177.73(17) . . . . ?
C30 C25 C26 C27 -2.3(3) . . . . ?
C31 O1 C26 C25 175.14(17) . . . . ?
C31 O1 C26 C27 -4.8(3) . . . . ?
Ru1A O1A C26A C25A 1.8(2) . . . . ?
Ru1A O1A C26A C27A -178.30(17) . . . . ?
Ru1A O1A C31A C32A 19.1(2) . . . . ?
Ru1A O1A C31A C33A -101.88(19) . . . . ?
Ru1A C1A C4A C3A 176.60(15) . . . . ?
Ru1A C1A C4A C5A 61.3(3) . . . . ?
Ru1A C1A C4A C17A -67.6(2) . . . . ?
Ru1A C24A C25A C26A -1.1(3) . . . . ?
Ru1A C24A C25A C30A 178.09(16) . . . . ?
Cl1A Ru1A C24A C25A -82.12(16) . . . . ?
Cl2A Ru1A C24A C25A 86.73(16) . . . . ?
O1A Ru1A C24A C25A 1.59(15) . . . . ?
O1A C26A C27A C28A -178.93(19) . . . . ?
N1A C1A C4A C3A 0.7(2) . . . . ?
N1A C1A C4A C5A -114.64(19) . . . . ?
N1A C1A C4A C17A 116.48(19) . . . . ?
N1A C2A C3A C4A 13.7(2) . . . . ?
N1A C2A C3A C18A -175.5(2) . . . . ?
C1A Ru1A C24A C25A -174.51(16) . . . . ?
C1A N1A C2A C3A -14.3(2) . . . . ?
C1A N1A C2A C19A 99.4(2) . . . . ?
C1A N1A C2A C20A -134.77(19) . . . . ?
C1A N1A C21A C22A -127.4(2) . . . . ?
C1A N1A C21A C23A 103.6(2) . . . . ?
C1A C4A C5A C6A -8.2(3) . . . . ?
C1A C4A C5A C10A 169.28(17) . . . . ?
C1A C4A C17A C12A -167.40(18) . . . . ?
C1A C4A C17A C16A 10.8(3) . . . . ?
C2A N1A C1A Ru1A -167.60(13) . . . . ?
C2A N1A C1A C4A 8.9(2) . . . . ?
C2A N1A C21A C22A 47.7(3) . . . . ?
C2A N1A C21A C23A -81.2(2) . . . . ?
C2A C3A C4A C1A -9.7(2) . . . . ?
C2A C3A C4A C5A 115.96(18) . . . . ?
C2A C3A C4A C17A -133.71(17) . . . . ?
C2A C3A C18A C11A -169.3(2) . . . . ?
C3A C4A C5A C6A -123.3(2) . . . . ?
C3A C4A C5A C10A 54.3(2) . . . . ?
C3A C4A C17A C12A -52.6(2) . . . . ?
C3A C4A C17A C16A 125.6(2) . . . . ?
C4A C3A C18A C11A 1.1(3) . . . . ?
C4A C5A C6A C7A 179.90(18) . . . . ?
C4A C5A C10A C9A 178.95(18) . . . . ?
C4A C5A C10A C11A -0.4(2) . . . . ?
C5A C4A C17A C12A 57.2(2) . . . . ?
C5A C4A C17A C16A -124.6(2) . . . . ?
C5A C6A C7A C8A -0.2(3) . . . . ?
C5A C10A C11A C12A 57.1(2) . . . . ?
C5A C10A C11A C18A -54.8(2) . . . . ?
C6A C5A C10A C9A -3.3(3) . . . . ?
C6A C5A C10A C11A 177.34(17) . . . . ?
C6A C7A C8A C9A -1.5(3) . . . . ?
C7A C8A C9A C10A 0.7(3) . . . . ?
C8A C9A C10A C5A 1.6(3) . . . . ?
C8A C9A C10A C11A -179.09(19) . . . . ?
C9A C10A C11A C12A -122.2(2) . . . . ?
C9A C10A C11A C18A 125.9(2) . . . . ?
C10A C5A C6A C7A 2.6(3) . . . . ?
C10A C11A C12A C13A 124.5(2) . . . . ?
C10A C11A C12A C17A -56.3(2) . . . . ?
C10A C11A C18A C3A 54.9(2) . . . . ?
C11A C12A C13A C14A 178.4(2) . . . . ?
C11A C12A C17A C4A -0.6(2) . . . . ?
C11A C12A C17A C16A -178.93(18) . . . . ?
C12A C11A C18A C3A -56.3(2) . . . . ?
C12A C13A C14A C15A 0.8(3) . . . . ?
C13A C12A C17A C4A 178.66(19) . . . . ?
C13A C12A C17A C16A 0.3(3) . . . . ?
C13A C14A C15A C16A -0.3(3) . . . . ?
C14A C15A C16A C17A -0.1(3) . . . . ?
C15A C16A C17A C4A -177.92(19) . . . . ?
C15A C16A C17A C12A 0.1(3) . . . . ?
C17A C4A C5A C6A 126.1(2) . . . . ?
C17A C4A C5A C10A -56.4(2) . . . . ?
C17A C12A C13A C14A -0.8(3) . . . . ?
C18A C3A C4A C1A 177.80(19) . . . . ?
C18A C3A C4A C5A -56.6(2) . . . . ?
C18A C3A C4A C17A 53.8(2) . . . . ?
C18A C11A C12A C13A -123.9(2) . . . . ?
C18A C11A C12A C17A 55.3(2) . . . . ?
C19A C2A C3A C4A -101.67(19) . . . . ?
C19A C2A C3A C18A 69.2(3) . . . . ?
C20A C2A C3A C4A 135.38(18) . . . . ?
C20A C2A C3A C18A -53.8(3) . . . . ?
C21A N1A C1A Ru1A 7.9(2) . . . . ?
C21A N1A C1A C4A -175.60(17) . . . . ?
C21A N1A C2A C3A 170.34(17) . . . . ?
C21A N1A C2A C19A -76.0(2) . . . . ?
C21A N1A C2A C20A 49.9(2) . . . . ?
C24A C25A C26A O1A -0.8(3) . . . . ?
C24A C25A C26A C27A 179.36(19) . . . . ?
C24A C25A C30A C29A -180.0(2) . . . . ?
C25A C26A C27A C28A 0.9(3) . . . . ?
C26A O1A C31A C32A -167.48(17) . . . . ?
C26A O1A C31A C33A 71.6(2) . . . . ?
C26A C25A C30A C29A -0.8(3) . . . . ?
C26A C27A C28A C29A -1.4(3) . . . . ?
C27A C28A C29A C30A 0.8(3) . . . . ?
C28A C29A C30A C25A 0.3(3) . . . . ?
C30A C25A C26A O1A 179.99(18) . . . . ?
C30A C25A C26A C27A 0.1(3) . . . . ?
C31A O1A C26A C25A -172.88(17) . . . . ?
C31A O1A C26A C27A 7.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_JAT168
_database_code_depnum_ccdc_archive 'CCDC 2253659'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2023-04-03 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 21 juin 2021                                             #
#------------------------------------------------------------------------------#


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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H43 Cl2 N O Ru, C H2 Cl2'
_chemical_formula_sum            'C41 H45 Cl4 N O Ru'
_chemical_formula_weight         810.65
_chemical_compound_source        'synthesis as described'

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

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_IT_number           61
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   18.6545(12)
_cell_length_b                   16.0577(13)
_cell_length_c                   23.8797(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7153.1(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2223
_cell_measurement_theta_min      2.5368
_cell_measurement_theta_max      23.7224
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      0.0024855
_diffrn_orient_matrix_UB_21      0.0445512
_diffrn_orient_matrix_UB_31      0.0434424
_diffrn_orient_matrix_UB_12      0.0346718
_diffrn_orient_matrix_UB_22      -0.0295181
_diffrn_orient_matrix_UB_32      0.0282877
_diffrn_orient_matrix_UB_13      0.0318944
_diffrn_orient_matrix_UB_23      0.0180122
_diffrn_orient_matrix_UB_33      -0.0202968


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

_exptl_crystal_description       plate
_exptl_crystal_colour            bronze
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.070
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3344
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.772
_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  0.841
_exptl_absorpt_correction_T_max  0.947

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

# Software                   : BIS 2014.5.0.0/23-May-2014 && APEX2_2014.11-0   #
# Number of scans            :        2                                        #
# Total number of frames     :      148                                        #
# Total length of scans      :   148.00 (deg.)                                 #
# Rotation speed             :    45.00 sec./deg.                              #
# Total exposition time      :      1 h  51.0 min.                             #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Omega   45.0  1.00    35.0    93   93.0  344.0  343.5  164.1  331.2 150.0 #
#  2 Omega   45.0  1.00    35.0    55   55.0  344.0  342.3  255.4  333.8 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.1273
_diffrn_reflns_av_r_equivalents  0.0935
_diffrn_reflns_number            23605
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.390
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_reflns_number_total             8114
_reflns_number_gt                4168
_reflns_threshold_expression     >2sigma(I)

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

;

#------------------------------------------------------------------------------#
#                            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 2018_2 (Sheldrick, 2018)'
_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, 2020)'

#------------------------------------------------------------------------------#
#                            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)+(0.0429P)²] 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         8114
_refine_ls_number_parameters     437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1307
_refine_ls_wR_factor_gt          0.1029
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.132

#------------------------------------------------------------------------------#
#               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 0.36900(2) 0.53530(3) 0.18996(2) 0.01358(11) Uani 1 1 d . . . . .
Cl1 Cl 0.49207(6) 0.54022(9) 0.16724(5) 0.0196(3) Uani 1 1 d . . . . .
Cl2 Cl 0.24490(6) 0.53959(9) 0.16933(5) 0.0198(3) Uani 1 1 d . . . . .
C1 C 0.3712(3) 0.6057(3) 0.2503(2) 0.0166(11) Uani 1 1 d . . . . .
H1 H 0.372212 0.582592 0.286883 0.020 Uiso 1 1 calc R U . . .
C2 C 0.3714(2) 0.6946(3) 0.2440(2) 0.0154(11) Uani 1 1 d . . . . .
C3 C 0.3727(2) 0.7498(3) 0.2895(2) 0.0179(11) Uani 1 1 d . . . . .
H3 H 0.376079 0.728152 0.326439 0.022 Uiso 1 1 calc R U . . .
C4 C 0.3692(3) 0.8342(3) 0.2820(2) 0.0263(13) Uani 1 1 d . . . . .
H4 H 0.370437 0.870846 0.313177 0.032 Uiso 1 1 calc R U . . .
C5 C 0.3640(3) 0.8652(3) 0.2281(2) 0.0259(13) Uani 1 1 d . . . . .
H5 H 0.360539 0.923696 0.222758 0.031 Uiso 1 1 calc R U . . .
C6 C 0.3636(3) 0.8131(3) 0.1813(2) 0.0228(12) Uani 1 1 d . . . . .
H6 H 0.360330 0.835404 0.144511 0.027 Uiso 1 1 calc R U . . .
C7 C 0.3680(3) 0.7285(3) 0.1898(2) 0.0168(10) Uani 1 1 d . . . . .
O8 O 0.36731(18) 0.6686(2) 0.14843(13) 0.0173(8) Uani 1 1 d . . . . .
C9 C 0.3766(3) 0.6955(4) 0.0900(2) 0.0253(13) Uani 1 1 d . . . . .
H9 H 0.341406 0.740622 0.081232 0.030 Uiso 1 1 calc R U . . .
C10 C 0.4524(3) 0.7281(4) 0.0811(2) 0.0329(15) Uani 1 1 d . . . . .
H10A H 0.459953 0.777705 0.104240 0.049 Uiso 1 1 calc R U . . .
H10B H 0.459103 0.742495 0.041549 0.049 Uiso 1 1 calc R U . . .
H10C H 0.487051 0.684990 0.091742 0.049 Uiso 1 1 calc R U . . .
C11 C 0.3609(3) 0.6205(4) 0.0543(2) 0.0341(15) Uani 1 1 d . . . . .
H11A H 0.395857 0.576600 0.062400 0.051 Uiso 1 1 calc R U . . .
H11B H 0.363954 0.635891 0.014646 0.051 Uiso 1 1 calc R U . . .
H11C H 0.312488 0.600100 0.062558 0.051 Uiso 1 1 calc R U . . .
C21 C 0.3713(3) 0.4320(3) 0.23314(19) 0.0120(10) Uani 1 1 d . . . . .
N22 N 0.3751(2) 0.3542(2) 0.21294(15) 0.0136(9) Uani 1 1 d . . . . .
C23 C 0.3867(2) 0.3349(3) 0.15048(19) 0.0133(11) Uani 1 1 d . . . . .
C24 C 0.3535(3) 0.4036(3) 0.1140(2) 0.0190(13) Uani 1 1 d . . . . .
H24A H 0.375147 0.458002 0.123860 0.023 Uiso 1 1 calc R U . . .
H24B H 0.301395 0.406961 0.121330 0.023 Uiso 1 1 calc R U . . .
C25 C 0.3663(3) 0.3856(3) 0.0513(2) 0.0246(13) Uani 1 1 d . . . . .
H25 H 0.344462 0.431191 0.028370 0.030 Uiso 1 1 calc R U . . .
C26 C 0.4467(3) 0.3827(4) 0.0404(2) 0.0271(14) Uani 1 1 d . . . . .
H26A H 0.468753 0.436610 0.050759 0.032 Uiso 1 1 calc R U . . .
H26B H 0.455824 0.372542 0.000169 0.032 Uiso 1 1 calc R U . . .
C27 C 0.4796(3) 0.3124(4) 0.0755(2) 0.0259(14) Uani 1 1 d . . . . .
H27 H 0.532245 0.309388 0.067946 0.031 Uiso 1 1 calc R U . . .
C28 C 0.4448(3) 0.2288(3) 0.0602(2) 0.0297(15) Uani 1 1 d . . . . .
H28A H 0.466036 0.183681 0.083024 0.036 Uiso 1 1 calc R U . . .
H28B H 0.453582 0.216159 0.020227 0.036 Uiso 1 1 calc R U . . .
C29 C 0.3637(3) 0.2339(3) 0.0712(2) 0.0261(13) Uani 1 1 d . . . . .
H29 H 0.340897 0.179527 0.061274 0.031 Uiso 1 1 calc R U . . .
C30 C 0.3506(3) 0.2525(3) 0.1333(2) 0.0202(13) Uani 1 1 d . . . . .
H30A H 0.370069 0.206430 0.156277 0.024 Uiso 1 1 calc R U . . .
H30B H 0.298425 0.256126 0.140342 0.024 Uiso 1 1 calc R U . . .
C31 C 0.4674(3) 0.3290(3) 0.1382(2) 0.0198(12) Uani 1 1 d . . . . .
H31A H 0.491251 0.381696 0.149018 0.024 Uiso 1 1 calc R U . . .
H31B H 0.488773 0.283345 0.160503 0.024 Uiso 1 1 calc R U . . .
C32 C 0.3317(3) 0.3024(4) 0.0354(2) 0.0294(15) Uani 1 1 d . . . . .
H32A H 0.279239 0.305199 0.041452 0.035 Uiso 1 1 calc R U . . .
H32B H 0.340431 0.290374 -0.004720 0.035 Uiso 1 1 calc R U . . .
C33 C 0.3737(3) 0.2837(3) 0.25600(19) 0.0145(11) Uani 1 1 d . . . . .
C34 C 0.4412(3) 0.2305(3) 0.2560(2) 0.0198(13) Uani 1 1 d . . . . .
H34A H 0.483451 0.266656 0.257846 0.030 Uiso 1 1 calc R U . . .
H34B H 0.442956 0.197254 0.221618 0.030 Uiso 1 1 calc R U . . .
H34C H 0.440664 0.193338 0.288559 0.030 Uiso 1 1 calc R U . . .
C35 C 0.3053(3) 0.2317(3) 0.2533(2) 0.0218(13) Uani 1 1 d . . . . .
H35A H 0.297396 0.204344 0.289442 0.033 Uiso 1 1 calc R U . . .
H35B H 0.310159 0.189321 0.223946 0.033 Uiso 1 1 calc R U . . .
H35C H 0.264514 0.267883 0.244655 0.033 Uiso 1 1 calc R U . . .
C36 C 0.3712(3) 0.3317(3) 0.3093(2) 0.0171(11) Uani 1 1 d . . . . .
C37 C 0.3712(3) 0.3078(3) 0.3624(2) 0.0205(12) Uani 1 1 d . . . . .
H37 H 0.372926 0.251292 0.374046 0.025 Uiso 1 1 calc R U . . .
C38 C 0.3682(3) 0.3817(3) 0.4028(2) 0.0222(12) Uani 1 1 d . . . . .
H38 H 0.368006 0.364222 0.443035 0.027 Uiso 1 1 calc R U . . .
C39 C 0.4324(3) 0.4354(3) 0.3879(2) 0.0185(12) Uani 1 1 d . . . . .
C40 C 0.4861(3) 0.4588(3) 0.4242(2) 0.0249(13) Uani 1 1 d . . . . .
H40 H 0.483578 0.443994 0.462644 0.030 Uiso 1 1 calc R U . . .
C41 C 0.5448(3) 0.5047(4) 0.4039(2) 0.0282(14) Uani 1 1 d . . . . .
H41 H 0.582137 0.520820 0.428652 0.034 Uiso 1 1 calc R U . . .
C42 C 0.5480(3) 0.5264(3) 0.3482(2) 0.0251(13) Uani 1 1 d . . . . .
H42 H 0.587829 0.557288 0.334644 0.030 Uiso 1 1 calc R U . . .
C43 C 0.4931(2) 0.5031(3) 0.3113(2) 0.0163(11) Uani 1 1 d . . . . .
H43 H 0.495871 0.517383 0.272794 0.020 Uiso 1 1 calc R U . . .
C44 C 0.4345(3) 0.4589(3) 0.3315(2) 0.0164(11) Uani 1 1 d . . . . .
C45 C 0.3029(3) 0.4315(3) 0.3869(2) 0.0209(13) Uani 1 1 d . . . . .
C46 C 0.2464(3) 0.4509(3) 0.4221(2) 0.0247(14) Uani 1 1 d . . . . .
H46 H 0.246880 0.432631 0.459893 0.030 Uiso 1 1 calc R U . . .
C47 C 0.1892(3) 0.4968(4) 0.4021(2) 0.0265(14) Uani 1 1 d . . . . .
H47 H 0.150452 0.510288 0.426239 0.032 Uiso 1 1 calc R U . . .
C48 C 0.1886(3) 0.5233(3) 0.3465(2) 0.0225(13) Uani 1 1 d . . . . .
H48 H 0.149259 0.555028 0.332898 0.027 Uiso 1 1 calc R U . . .
C49 C 0.2453(3) 0.5036(3) 0.3106(2) 0.0181(12) Uani 1 1 d . . . . .
H49 H 0.244636 0.521757 0.272736 0.022 Uiso 1 1 calc R U . . .
C50 C 0.3024(3) 0.4574(3) 0.3306(2) 0.0173(12) Uani 1 1 d . . . . .
C51 C 0.3698(3) 0.4250(3) 0.29788(19) 0.0147(11) Uani 1 1 d . . . . .
C101 C 0.3379(4) 0.6383(4) 0.4320(3) 0.052(2) Uani 1 1 d . . . . .
H10D H 0.302086 0.601673 0.413825 0.063 Uiso 1 1 calc R U . . .
H10E H 0.382987 0.634131 0.410359 0.063 Uiso 1 1 calc R U . . .
Cl11 Cl 0.30677(9) 0.74228(11) 0.42928(7) 0.0452(4) Uani 1 1 d . . . . .
Cl12 Cl 0.35309(11) 0.60291(13) 0.49887(8) 0.0679(6) 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 C1 1.831(5) . ?
Ru1 C21 1.953(5) . ?
Ru1 O8 2.360(3) . ?
Ru1 Cl1 2.3605(13) . ?
Ru1 Cl2 2.3678(13) . ?
C1 C2 1.437(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.403(6) . ?
C2 C7 1.405(6) . ?
C3 C4 1.368(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.375(7) . ?
C6 H6 0.9500 . ?
C7 O8 1.379(6) . ?
O8 C9 1.471(5) . ?
C9 C11 1.505(7) . ?
C9 C10 1.522(7) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 N22 1.342(6) . ?
C21 C51 1.550(6) . ?
N22 C33 1.530(6) . ?
N22 C23 1.539(6) . ?
C23 C24 1.537(7) . ?
C23 C31 1.537(6) . ?
C23 C30 1.541(7) . ?
C24 C25 1.543(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.522(7) . ?
C25 C32 1.533(7) . ?
C25 H25 1.0000 . ?
C26 C27 1.534(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.535(8) . ?
C27 C31 1.536(6) . ?
C27 H27 1.0000 . ?
C28 C29 1.537(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C32 1.516(7) . ?
C29 C30 1.531(6) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C36 1.489(6) . ?
C33 C34 1.521(6) . ?
C33 C35 1.526(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.324(6) . ?
C36 C51 1.524(6) . ?
C37 C38 1.531(7) . ?
C37 H37 0.9500 . ?
C38 C45 1.507(7) . ?
C38 C39 1.517(7) . ?
C38 H38 1.0000 . ?
C39 C40 1.377(7) . ?
C39 C44 1.399(6) . ?
C40 C41 1.405(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.376(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.403(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.389(7) . ?
C43 H43 0.9500 . ?
C44 C51 1.548(7) . ?
C45 C46 1.382(7) . ?
C45 C50 1.408(7) . ?
C46 C47 1.381(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.395(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.399(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.383(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.569(7) . ?
C101 Cl12 1.718(6) . ?
C101 Cl11 1.769(7) . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?

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
C1 Ru1 C21 96.2(2) . . ?
C1 Ru1 O8 76.75(17) . . ?
C21 Ru1 O8 172.96(15) . . ?
C1 Ru1 Cl1 97.95(15) . . ?
C21 Ru1 Cl1 97.36(14) . . ?
O8 Ru1 Cl1 83.45(9) . . ?
C1 Ru1 Cl2 99.64(15) . . ?
C21 Ru1 Cl2 98.99(14) . . ?
O8 Ru1 Cl2 82.71(9) . . ?
Cl1 Ru1 Cl2 154.44(4) . . ?
C2 C1 Ru1 122.1(4) . . ?
C2 C1 H1 118.9 . . ?
Ru1 C1 H1 118.9 . . ?
C3 C2 C7 118.0(5) . . ?
C3 C2 C1 123.2(5) . . ?
C7 C2 C1 118.8(4) . . ?
C4 C3 C2 121.5(5) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 118.9(5) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 122.0(5) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C7 C6 C5 118.2(5) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C6 C7 O8 125.6(5) . . ?
C6 C7 C2 121.4(5) . . ?
O8 C7 C2 112.9(4) . . ?
C7 O8 C9 118.3(4) . . ?
C7 O8 Ru1 109.4(3) . . ?
C9 O8 Ru1 131.6(3) . . ?
O8 C9 C11 106.2(4) . . ?
O8 C9 C10 110.1(4) . . ?
C11 C9 C10 112.2(5) . . ?
O8 C9 H9 109.4 . . ?
C11 C9 H9 109.4 . . ?
C10 C9 H9 109.4 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N22 C21 C51 107.0(4) . . ?
N22 C21 Ru1 127.0(3) . . ?
C51 C21 Ru1 126.0(3) . . ?
C21 N22 C33 116.6(4) . . ?
C21 N22 C23 122.9(4) . . ?
C33 N22 C23 120.4(4) . . ?
C24 C23 C31 109.3(4) . . ?
C24 C23 N22 110.4(4) . . ?
C31 C23 N22 109.6(4) . . ?
C24 C23 C30 106.8(4) . . ?
C31 C23 C30 108.9(4) . . ?
N22 C23 C30 111.7(4) . . ?
C23 C24 C25 110.7(4) . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C26 C25 C32 110.2(4) . . ?
C26 C25 C24 108.8(4) . . ?
C32 C25 C24 109.8(4) . . ?
C26 C25 H25 109.3 . . ?
C32 C25 H25 109.3 . . ?
C24 C25 H25 109.3 . . ?
C25 C26 C27 108.9(4) . . ?
C25 C26 H26A 109.9 . . ?
C27 C26 H26A 109.9 . . ?
C25 C26 H26B 109.9 . . ?
C27 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
C26 C27 C28 110.1(5) . . ?
C26 C27 C31 110.2(4) . . ?
C28 C27 C31 108.7(4) . . ?
C26 C27 H27 109.3 . . ?
C28 C27 H27 109.3 . . ?
C31 C27 H27 109.3 . . ?
C27 C28 C29 109.2(4) . . ?
C27 C28 H28A 109.8 . . ?
C29 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
C29 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
C32 C29 C30 110.0(4) . . ?
C32 C29 C28 109.3(4) . . ?
C30 C29 C28 109.4(4) . . ?
C32 C29 H29 109.4 . . ?
C30 C29 H29 109.4 . . ?
C28 C29 H29 109.4 . . ?
C29 C30 C23 110.8(4) . . ?
C29 C30 H30A 109.5 . . ?
C23 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C23 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C27 C31 C23 110.0(4) . . ?
C27 C31 H31A 109.7 . . ?
C23 C31 H31A 109.7 . . ?
C27 C31 H31B 109.7 . . ?
C23 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C29 C32 C25 109.1(4) . . ?
C29 C32 H32A 109.9 . . ?
C25 C32 H32A 109.9 . . ?
C29 C32 H32B 109.9 . . ?
C25 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
C36 C33 C34 108.4(4) . . ?
C36 C33 C35 107.1(4) . . ?
C34 C33 C35 112.6(4) . . ?
C36 C33 N22 101.1(4) . . ?
C34 C33 N22 113.6(4) . . ?
C35 C33 N22 113.0(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C33 132.0(5) . . ?
C37 C36 C51 117.1(5) . . ?
C33 C36 C51 110.9(4) . . ?
C36 C37 C38 112.3(4) . . ?
C36 C37 H37 123.8 . . ?
C38 C37 H37 123.8 . . ?
C45 C38 C39 106.1(4) . . ?
C45 C38 C37 106.4(4) . . ?
C39 C38 C37 105.3(4) . . ?
C45 C38 H38 112.8 . . ?
C39 C38 H38 112.8 . . ?
C37 C38 H38 112.8 . . ?
C40 C39 C44 120.7(5) . . ?
C40 C39 C38 125.6(5) . . ?
C44 C39 C38 113.7(4) . . ?
C39 C40 C41 119.6(5) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C42 C41 C40 120.0(5) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 120.5(5) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C44 C43 C42 119.6(5) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C43 C44 C39 119.6(5) . . ?
C43 C44 C51 127.7(4) . . ?
C39 C44 C51 112.5(4) . . ?
C46 C45 C50 120.6(5) . . ?
C46 C45 C38 125.7(5) . . ?
C50 C45 C38 113.8(4) . . ?
C47 C46 C45 120.0(5) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 119.9(5) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C47 C48 C49 120.5(5) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C50 C49 C48 119.5(5) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C49 C50 C45 119.5(5) . . ?
C49 C50 C51 128.5(4) . . ?
C45 C50 C51 111.9(4) . . ?
C36 C51 C44 103.9(4) . . ?
C36 C51 C21 104.4(4) . . ?
C44 C51 C21 118.6(4) . . ?
C36 C51 C50 104.5(4) . . ?
C44 C51 C50 104.4(4) . . ?
C21 C51 C50 119.1(4) . . ?
Cl12 C101 Cl11 113.6(4) . . ?
Cl12 C101 H10D 108.8 . . ?
Cl11 C101 H10D 108.8 . . ?
Cl12 C101 H10E 108.8 . . ?
Cl11 C101 H10E 108.8 . . ?
H10D C101 H10E 107.7 . . ?

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
C21 Ru1 C1 C2 179.2(4) . . . . ?
O8 Ru1 C1 C2 -0.5(4) . . . . ?
Cl1 Ru1 C1 C2 80.8(4) . . . . ?
Cl2 Ru1 C1 C2 -80.6(4) . . . . ?
Ru1 C1 C2 C3 179.7(4) . . . . ?
Ru1 C1 C2 C7 1.6(6) . . . . ?
C7 C2 C3 C4 1.4(7) . . . . ?
C1 C2 C3 C4 -176.7(5) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
C3 C4 C5 C6 -1.3(8) . . . . ?
C4 C5 C6 C7 0.5(8) . . . . ?
C5 C6 C7 O8 179.1(5) . . . . ?
C5 C6 C7 C2 1.3(7) . . . . ?
C3 C2 C7 C6 -2.2(7) . . . . ?
C1 C2 C7 C6 175.9(5) . . . . ?
C3 C2 C7 O8 179.7(4) . . . . ?
C1 C2 C7 O8 -2.1(6) . . . . ?
C6 C7 O8 C9 12.7(7) . . . . ?
C2 C7 O8 C9 -169.4(4) . . . . ?
C6 C7 O8 Ru1 -176.4(4) . . . . ?
C2 C7 O8 Ru1 1.6(5) . . . . ?
C7 O8 C9 C11 -170.4(4) . . . . ?
Ru1 O8 C9 C11 21.0(6) . . . . ?
C7 O8 C9 C10 67.9(6) . . . . ?
Ru1 O8 C9 C10 -100.7(5) . . . . ?
C51 C21 N22 C33 2.5(6) . . . . ?
Ru1 C21 N22 C33 -178.1(3) . . . . ?
C51 C21 N22 C23 -172.5(4) . . . . ?
Ru1 C21 N22 C23 7.0(7) . . . . ?
C21 N22 C23 C24 -30.8(6) . . . . ?
C33 N22 C23 C24 154.5(4) . . . . ?
C21 N22 C23 C31 89.7(5) . . . . ?
C33 N22 C23 C31 -85.1(5) . . . . ?
C21 N22 C23 C30 -149.5(4) . . . . ?
C33 N22 C23 C30 35.7(5) . . . . ?
C31 C23 C24 C25 58.2(5) . . . . ?
N22 C23 C24 C25 178.9(4) . . . . ?
C30 C23 C24 C25 -59.5(5) . . . . ?
C23 C24 C25 C26 -60.4(5) . . . . ?
C23 C24 C25 C32 60.3(5) . . . . ?
C32 C25 C26 C27 -59.6(5) . . . . ?
C24 C25 C26 C27 60.9(6) . . . . ?
C25 C26 C27 C28 58.8(5) . . . . ?
C25 C26 C27 C31 -61.1(6) . . . . ?
C26 C27 C28 C29 -59.3(5) . . . . ?
C31 C27 C28 C29 61.5(6) . . . . ?
C27 C28 C29 C32 60.3(6) . . . . ?
C27 C28 C29 C30 -60.2(6) . . . . ?
C32 C29 C30 C23 -61.3(6) . . . . ?
C28 C29 C30 C23 58.8(6) . . . . ?
C24 C23 C30 C29 59.9(5) . . . . ?
C31 C23 C30 C29 -58.0(5) . . . . ?
N22 C23 C30 C29 -179.2(4) . . . . ?
C26 C27 C31 C23 59.2(6) . . . . ?
C28 C27 C31 C23 -61.5(5) . . . . ?
C24 C23 C31 C27 -57.1(5) . . . . ?
N22 C23 C31 C27 -178.3(4) . . . . ?
C30 C23 C31 C27 59.2(5) . . . . ?
C30 C29 C32 C25 59.2(6) . . . . ?
C28 C29 C32 C25 -60.9(5) . . . . ?
C26 C25 C32 C29 61.2(5) . . . . ?
C24 C25 C32 C29 -58.7(6) . . . . ?
C21 N22 C33 C36 -2.3(5) . . . . ?
C23 N22 C33 C36 172.8(4) . . . . ?
C21 N22 C33 C34 -118.2(5) . . . . ?
C23 N22 C33 C34 56.9(5) . . . . ?
C21 N22 C33 C35 111.9(5) . . . . ?
C23 N22 C33 C35 -73.1(5) . . . . ?
C34 C33 C36 C37 -58.0(7) . . . . ?
C35 C33 C36 C37 63.8(7) . . . . ?
N22 C33 C36 C37 -177.7(6) . . . . ?
C34 C33 C36 C51 120.8(4) . . . . ?
C35 C33 C36 C51 -117.4(4) . . . . ?
N22 C33 C36 C51 1.0(5) . . . . ?
C33 C36 C37 C38 179.9(5) . . . . ?
C51 C36 C37 C38 1.2(7) . . . . ?
C36 C37 C38 C45 55.5(6) . . . . ?
C36 C37 C38 C39 -56.8(6) . . . . ?
C45 C38 C39 C40 124.5(6) . . . . ?
C37 C38 C39 C40 -123.0(6) . . . . ?
C45 C38 C39 C44 -57.4(6) . . . . ?
C37 C38 C39 C44 55.1(6) . . . . ?
C44 C39 C40 C41 -1.8(8) . . . . ?
C38 C39 C40 C41 176.2(5) . . . . ?
C39 C40 C41 C42 0.3(8) . . . . ?
C40 C41 C42 C43 0.1(8) . . . . ?
C41 C42 C43 C44 1.0(8) . . . . ?
C42 C43 C44 C39 -2.5(7) . . . . ?
C42 C43 C44 C51 -177.8(5) . . . . ?
C40 C39 C44 C43 2.9(8) . . . . ?
C38 C39 C44 C43 -175.3(5) . . . . ?
C40 C39 C44 C51 179.0(5) . . . . ?
C38 C39 C44 C51 0.7(6) . . . . ?
C39 C38 C45 C46 -125.6(6) . . . . ?
C37 C38 C45 C46 122.7(6) . . . . ?
C39 C38 C45 C50 55.5(6) . . . . ?
C37 C38 C45 C50 -56.3(6) . . . . ?
C50 C45 C46 C47 -0.7(8) . . . . ?
C38 C45 C46 C47 -179.6(5) . . . . ?
C45 C46 C47 C48 0.2(9) . . . . ?
C46 C47 C48 C49 0.2(8) . . . . ?
C47 C48 C49 C50 0.0(8) . . . . ?
C48 C49 C50 C45 -0.5(8) . . . . ?
C48 C49 C50 C51 177.3(5) . . . . ?
C46 C45 C50 C49 0.9(8) . . . . ?
C38 C45 C50 C49 179.9(5) . . . . ?
C46 C45 C50 C51 -177.3(5) . . . . ?
C38 C45 C50 C51 1.8(6) . . . . ?
C37 C36 C51 C44 54.3(6) . . . . ?
C33 C36 C51 C44 -124.7(4) . . . . ?
C37 C36 C51 C21 179.2(5) . . . . ?
C33 C36 C51 C21 0.2(5) . . . . ?
C37 C36 C51 C50 -55.0(6) . . . . ?
C33 C36 C51 C50 126.1(4) . . . . ?
C43 C44 C51 C36 121.8(5) . . . . ?
C39 C44 C51 C36 -53.9(5) . . . . ?
C43 C44 C51 C21 6.5(8) . . . . ?
C39 C44 C51 C21 -169.2(4) . . . . ?
C43 C44 C51 C50 -129.0(5) . . . . ?
C39 C44 C51 C50 55.4(5) . . . . ?
N22 C21 C51 C36 -1.6(5) . . . . ?
Ru1 C21 C51 C36 179.0(3) . . . . ?
N22 C21 C51 C44 113.4(5) . . . . ?
Ru1 C21 C51 C44 -66.1(6) . . . . ?
N22 C21 C51 C50 -117.7(5) . . . . ?
Ru1 C21 C51 C50 62.9(6) . . . . ?
C49 C50 C51 C36 -126.1(5) . . . . ?
C45 C50 C51 C36 51.8(5) . . . . ?
C49 C50 C51 C44 125.1(6) . . . . ?
C45 C50 C51 C44 -57.0(5) . . . . ?
C49 C50 C51 C21 -10.0(8) . . . . ?
C45 C50 C51 C21 167.9(4) . . . . ?

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

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


####################################################################### 
# 
# 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_JM666
_database_code_depnum_ccdc_archive 'CCDC 2253660'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2023-04-03 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 02 mars 2021                                             #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H33 Cl2 N O Ru'
_chemical_formula_sum            'C36 H33 Cl2 N O Ru'
_chemical_formula_weight         667.60
_chemical_compound_source        'synthesis as described'

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


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
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                   12.2592(11)
_cell_length_b                   14.8980(13)
_cell_length_c                   19.906(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.104(4)
_cell_angle_gamma                90
_cell_volume                     3589.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9714
_cell_measurement_theta_min      2.2851
_cell_measurement_theta_max      27.5107
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      0.0301654
_diffrn_orient_matrix_UB_21      0.0665429
_diffrn_orient_matrix_UB_31      -0.0385589
_diffrn_orient_matrix_UB_12      -0.0114649
_diffrn_orient_matrix_UB_22      -0.0291912
_diffrn_orient_matrix_UB_32      -0.0593460
_diffrn_orient_matrix_UB_13      -0.0430346
_diffrn_orient_matrix_UB_23      0.0267074
_diffrn_orient_matrix_UB_33      -0.0048231


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

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1368
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.611
_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  0.757
_exptl_absorpt_correction_T_max  0.890

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

# Software                   : BIS V6.2.1/2016-03-01                           #
# Number of scans            :        2                                        #
# Total number of frames [*] :      280                                        #
# Total length of scans  [*] :   280.00 (deg.)                                 #
# Rotation speed         [*] :     6.00 sec./deg.                              #
# Total exposition time  [*] :         28.0 min.                               #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
# Measurement mode           : shutterless mode                                #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range  Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Phi      6.0  1.00    34.0   280  280.0    0.3  270.9  204.0   23.0 150.0 #
#  2 Fast     1.0  1.00    34.0   180  180.0    0.0  360.0    0.0   54.7 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_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           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0360
_diffrn_reflns_av_r_equivalents  0.0472
_diffrn_reflns_number            39352
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.168
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             8230
_reflns_number_gt                6891
_reflns_threshold_expression     >2sigma(I)

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

;

#------------------------------------------------------------------------------#
#                            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 2018_2 (Sheldrick, 2018)'
_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, 2020)'

#------------------------------------------------------------------------------#
#                            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)+(0.0366P)²+3.8664P] 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         8230
_refine_ls_number_parameters     374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0874
_refine_ls_wR_factor_gt          0.0813
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.080

#------------------------------------------------------------------------------#
#               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 0.76342(2) 0.55562(2) 0.68702(2) 0.01492(6) Uani 1 1 d . . . . .
Cl1 Cl 0.93061(4) 0.47931(4) 0.71457(3) 0.02568(12) Uani 1 1 d . . . . .
Cl2 Cl 0.64240(4) 0.63934(4) 0.60973(3) 0.02263(12) Uani 1 1 d . . . . .
C1 C 0.72604(17) 0.58403(14) 0.77027(11) 0.0178(4) Uani 1 1 d . . . . .
H1 H 0.675044 0.547684 0.789301 0.021 Uiso 1 1 calc R U . . .
C2 C 0.77464(18) 0.66200(15) 0.80672(11) 0.0201(4) Uani 1 1 d . . . . .
C3 C 0.7513(2) 0.68624(18) 0.87101(13) 0.0292(5) Uani 1 1 d . . . . .
H3 H 0.703562 0.649949 0.892808 0.035 Uiso 1 1 calc R U . . .
C4 C 0.7978(2) 0.7633(2) 0.90287(14) 0.0390(7) Uani 1 1 d . . . . .
H4 H 0.781935 0.780085 0.946347 0.047 Uiso 1 1 calc R U . . .
C5 C 0.8674(2) 0.81530(19) 0.87071(16) 0.0417(7) Uani 1 1 d . . . . .
H5 H 0.898153 0.868278 0.892564 0.050 Uiso 1 1 calc R U . . .
C6 C 0.8938(2) 0.79278(17) 0.80767(15) 0.0333(6) Uani 1 1 d . . . . .
H6 H 0.942328 0.829174 0.786642 0.040 Uiso 1 1 calc R U . . .
C7 C 0.84721(18) 0.71538(15) 0.77597(12) 0.0224(5) Uani 1 1 d . . . . .
O8 O 0.86245(13) 0.68587(11) 0.71286(8) 0.0226(3) Uani 1 1 d . . . . .
C9 C 0.9520(2) 0.72547(18) 0.68084(14) 0.0310(5) Uani 1 1 d . . . . .
H9 H 0.947358 0.792404 0.682833 0.037 Uiso 1 1 calc R U . . .
C10 C 0.9297(3) 0.6953(2) 0.60705(15) 0.0439(7) Uani 1 1 d . . . . .
H10A H 0.934303 0.629764 0.604936 0.066 Uiso 1 1 calc R U . . .
H10B H 0.984694 0.722007 0.582308 0.066 Uiso 1 1 calc R U . . .
H10C H 0.855625 0.714837 0.586294 0.066 Uiso 1 1 calc R U . . .
C11 C 1.0631(2) 0.6950(2) 0.71869(17) 0.0411(7) Uani 1 1 d . . . . .
H11A H 1.070523 0.713902 0.766355 0.062 Uiso 1 1 calc R U . . .
H11B H 1.122374 0.722019 0.697703 0.062 Uiso 1 1 calc R U . . .
H11C H 1.068144 0.629463 0.716449 0.062 Uiso 1 1 calc R U . . .
C21 C 0.67633(16) 0.44662(13) 0.67465(10) 0.0146(4) Uani 1 1 d . . . . .
N22 N 0.67396(14) 0.39606(12) 0.61916(9) 0.0153(3) Uani 1 1 d . . . . .
C23 C 0.73111(18) 0.41841(15) 0.56306(11) 0.0192(4) Uani 1 1 d . . . . .
C24 C 0.6756(2) 0.46579(16) 0.50806(12) 0.0245(5) Uani 1 1 d . . . . .
H24 H 0.602173 0.485955 0.508264 0.029 Uiso 1 1 calc R U . . .
C25 C 0.7287(2) 0.48362(17) 0.45237(12) 0.0298(5) Uani 1 1 d . . . . .
H25 H 0.691249 0.516028 0.414513 0.036 Uiso 1 1 calc R U . . .
C26 C 0.8356(2) 0.45423(18) 0.45217(13) 0.0313(6) Uani 1 1 d . . . . .
H26 H 0.871132 0.465890 0.413980 0.038 Uiso 1 1 calc R U . . .
C27 C 0.8909(2) 0.40792(19) 0.50746(13) 0.0317(6) Uani 1 1 d . . . . .
H27 H 0.964779 0.388629 0.507503 0.038 Uiso 1 1 calc R U . . .
C28 C 0.83835(19) 0.38942(17) 0.56325(12) 0.0249(5) Uani 1 1 d . . . . .
H28 H 0.876025 0.357124 0.601105 0.030 Uiso 1 1 calc R U . . .
C29 C 0.60864(18) 0.30985(14) 0.61504(11) 0.0182(4) Uani 1 1 d . . . . .
C30 C 0.5158(2) 0.31069(18) 0.55402(12) 0.0282(5) Uani 1 1 d . . . . .
H30A H 0.469696 0.257139 0.555248 0.042 Uiso 1 1 calc R U . . .
H30B H 0.547585 0.310924 0.511852 0.042 Uiso 1 1 calc R U . . .
H30C H 0.470418 0.364555 0.555813 0.042 Uiso 1 1 calc R U . . .
C31 C 0.6844(2) 0.22915(16) 0.61326(13) 0.0284(5) Uani 1 1 d . . . . .
H31A H 0.744269 0.231781 0.652158 0.043 Uiso 1 1 calc R U . . .
H31B H 0.715614 0.229933 0.570893 0.043 Uiso 1 1 calc R U . . .
H31C H 0.641941 0.173789 0.615586 0.043 Uiso 1 1 calc R U . . .
C32 C 0.56441(17) 0.31472(14) 0.68074(11) 0.0177(4) Uani 1 1 d . . . . .
C33 C 0.49922(19) 0.26065(15) 0.70943(11) 0.0221(5) Uani 1 1 d . . . . .
H33 H 0.470297 0.205913 0.689581 0.027 Uiso 1 1 calc R U . . .
C34 C 0.47566(19) 0.29556(16) 0.77751(12) 0.0236(5) Uani 1 1 d . . . . .
H34 H 0.426289 0.255150 0.799302 0.028 Uiso 1 1 calc R U . . .
C35 C 0.58861(19) 0.30904(15) 0.82063(11) 0.0215(4) Uani 1 1 d . . . . .
C36 C 0.6236(2) 0.26832(16) 0.88271(12) 0.0275(5) Uani 1 1 d . . . . .
H36 H 0.575738 0.229307 0.902055 0.033 Uiso 1 1 calc R U . . .
C37 C 0.7300(2) 0.28522(17) 0.91651(12) 0.0307(5) Uani 1 1 d . . . . .
H37 H 0.754988 0.257525 0.959162 0.037 Uiso 1 1 calc R U . . .
C38 C 0.7993(2) 0.34209(17) 0.88826(12) 0.0283(5) Uani 1 1 d . . . . .
H38 H 0.871425 0.353729 0.911996 0.034 Uiso 1 1 calc R U . . .
C39 C 0.76458(19) 0.38299(16) 0.82482(11) 0.0223(5) Uani 1 1 d . . . . .
H39 H 0.812811 0.421618 0.805407 0.027 Uiso 1 1 calc R U . . .
C40 C 0.65893(18) 0.36602(14) 0.79113(11) 0.0179(4) Uani 1 1 d . . . . .
C41 C 0.60378(17) 0.39997(14) 0.72037(10) 0.0150(4) Uani 1 1 d . . . . .
C42 C 0.49623(18) 0.44723(15) 0.73264(10) 0.0177(4) Uani 1 1 d . . . . .
C43 C 0.46119(18) 0.53333(16) 0.71478(11) 0.0212(4) Uani 1 1 d . . . . .
H43 H 0.506064 0.572332 0.693061 0.025 Uiso 1 1 calc R U . . .
C44 C 0.3584(2) 0.56250(17) 0.72913(13) 0.0271(5) Uani 1 1 d . . . . .
H44 H 0.333452 0.621531 0.716880 0.032 Uiso 1 1 calc R U . . .
C45 C 0.2929(2) 0.50569(19) 0.76107(13) 0.0312(6) Uani 1 1 d . . . . .
H45 H 0.223744 0.526186 0.770855 0.037 Uiso 1 1 calc R U . . .
C46 C 0.3280(2) 0.41904(18) 0.77878(13) 0.0282(5) Uani 1 1 d . . . . .
H46 H 0.283467 0.380373 0.801017 0.034 Uiso 1 1 calc R U . . .
C47 C 0.42870(18) 0.38941(16) 0.76375(12) 0.0222(5) 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 C1 1.837(2) . ?
Ru1 C21 1.938(2) . ?
Ru1 O8 2.3034(15) . ?
Ru1 Cl2 2.3240(6) . ?
Ru1 Cl1 2.3320(6) . ?
C1 C2 1.447(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.402(3) . ?
C2 C7 1.404(3) . ?
C3 C4 1.390(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(3) . ?
C6 H6 0.9500 . ?
C7 O8 1.371(3) . ?
O8 C9 1.477(3) . ?
C9 C11 1.518(4) . ?
C9 C10 1.519(4) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 N22 1.333(3) . ?
C21 C41 1.536(3) . ?
N22 C23 1.448(3) . ?
N22 C29 1.509(3) . ?
C23 C28 1.383(3) . ?
C23 C24 1.387(3) . ?
C24 C25 1.397(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.397(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C32 1.495(3) . ?
C29 C31 1.523(3) . ?
C29 C30 1.528(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.326(3) . ?
C32 C41 1.532(3) . ?
C33 C34 1.521(3) . ?
C33 H33 0.9500 . ?
C34 C47 1.520(3) . ?
C34 C35 1.523(3) . ?
C34 H34 1.0000 . ?
C35 C36 1.383(3) . ?
C35 C40 1.403(3) . ?
C36 C37 1.392(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.381(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.406(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.384(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.548(3) . ?
C41 C42 1.548(3) . ?
C42 C43 1.381(3) . ?
C42 C47 1.405(3) . ?
C43 C44 1.405(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.387(3) . ?
C46 H46 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
C1 Ru1 C21 95.54(9) . . ?
C1 Ru1 O8 78.61(8) . . ?
C21 Ru1 O8 174.10(7) . . ?
C1 Ru1 Cl2 104.44(7) . . ?
C21 Ru1 Cl2 94.84(6) . . ?
O8 Ru1 Cl2 87.39(4) . . ?
C1 Ru1 Cl1 103.62(7) . . ?
C21 Ru1 Cl1 93.87(6) . . ?
O8 Ru1 Cl1 86.88(4) . . ?
Cl2 Ru1 Cl1 149.61(2) . . ?
C2 C1 Ru1 119.70(16) . . ?
C2 C1 H1 120.2 . . ?
Ru1 C1 H1 120.1 . . ?
C3 C2 C7 119.2(2) . . ?
C3 C2 C1 122.5(2) . . ?
C7 C2 C1 118.4(2) . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 122.2(2) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C7 118.2(3) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
O8 C7 C6 125.1(2) . . ?
O8 C7 C2 113.91(19) . . ?
C6 C7 C2 120.9(2) . . ?
C7 O8 C9 119.06(18) . . ?
C7 O8 Ru1 109.34(13) . . ?
C9 O8 Ru1 129.92(14) . . ?
O8 C9 C11 109.6(2) . . ?
O8 C9 C10 105.5(2) . . ?
C11 C9 C10 113.7(3) . . ?
O8 C9 H9 109.3 . . ?
C11 C9 H9 109.3 . . ?
C10 C9 H9 109.3 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N22 C21 C41 107.24(17) . . ?
N22 C21 Ru1 121.20(15) . . ?
C41 C21 Ru1 131.54(15) . . ?
C21 N22 C23 124.00(18) . . ?
C21 N22 C29 117.88(17) . . ?
C23 N22 C29 118.11(17) . . ?
C28 C23 C24 120.5(2) . . ?
C28 C23 N22 120.1(2) . . ?
C24 C23 N22 119.3(2) . . ?
C23 C24 C25 119.4(2) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.1(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C28 120.1(2) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 119.6(2) . . ?
C23 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C32 C29 N22 100.02(16) . . ?
C32 C29 C31 111.44(19) . . ?
N22 C29 C31 110.68(18) . . ?
C32 C29 C30 111.55(18) . . ?
N22 C29 C30 111.01(18) . . ?
C31 C29 C30 111.6(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C29 132.4(2) . . ?
C33 C32 C41 116.36(19) . . ?
C29 C32 C41 111.24(17) . . ?
C32 C33 C34 112.85(19) . . ?
C32 C33 H33 123.6 . . ?
C34 C33 H33 123.6 . . ?
C47 C34 C35 105.36(18) . . ?
C47 C34 C33 105.89(19) . . ?
C35 C34 C33 105.27(18) . . ?
C47 C34 H34 113.2 . . ?
C35 C34 H34 113.2 . . ?
C33 C34 H34 113.2 . . ?
C36 C35 C40 121.0(2) . . ?
C36 C35 C34 124.9(2) . . ?
C40 C35 C34 114.08(19) . . ?
C35 C36 C37 119.2(2) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
C38 C37 C36 120.2(2) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 120.9(2) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C40 C39 C38 118.9(2) . . ?
C40 C39 H39 120.6 . . ?
C38 C39 H39 120.6 . . ?
C39 C40 C35 119.8(2) . . ?
C39 C40 C41 128.4(2) . . ?
C35 C40 C41 111.70(19) . . ?
C32 C41 C21 103.59(16) . . ?
C32 C41 C40 104.73(16) . . ?
C21 C41 C40 118.47(17) . . ?
C32 C41 C42 104.56(16) . . ?
C21 C41 C42 118.38(17) . . ?
C40 C41 C42 105.38(16) . . ?
C43 C42 C47 120.1(2) . . ?
C43 C42 C41 128.30(19) . . ?
C47 C42 C41 111.52(19) . . ?
C42 C43 C44 119.2(2) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C45 C44 C43 120.5(2) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C46 C45 C44 120.3(2) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C47 C46 C45 119.4(2) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C46 C47 C42 120.4(2) . . ?
C46 C47 C34 125.3(2) . . ?
C42 C47 C34 114.24(19) . . ?

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
C21 Ru1 C1 C2 177.18(17) . . . . ?
O8 Ru1 C1 C2 -2.09(16) . . . . ?
Cl2 Ru1 C1 C2 -86.36(17) . . . . ?
Cl1 Ru1 C1 C2 81.83(17) . . . . ?
Ru1 C1 C2 C3 -178.68(17) . . . . ?
Ru1 C1 C2 C7 1.8(3) . . . . ?
C7 C2 C3 C4 1.4(3) . . . . ?
C1 C2 C3 C4 -178.1(2) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C4 C5 C6 C7 0.6(4) . . . . ?
C5 C6 C7 O8 177.8(2) . . . . ?
C5 C6 C7 C2 0.6(4) . . . . ?
C3 C2 C7 O8 -179.1(2) . . . . ?
C1 C2 C7 O8 0.5(3) . . . . ?
C3 C2 C7 C6 -1.6(3) . . . . ?
C1 C2 C7 C6 178.0(2) . . . . ?
C6 C7 O8 C9 14.0(3) . . . . ?
C2 C7 O8 C9 -168.6(2) . . . . ?
C6 C7 O8 Ru1 -179.3(2) . . . . ?
C2 C7 O8 Ru1 -1.9(2) . . . . ?
C7 O8 C9 C11 70.1(3) . . . . ?
Ru1 O8 C9 C11 -93.4(2) . . . . ?
C7 O8 C9 C10 -167.1(2) . . . . ?
Ru1 O8 C9 C10 29.4(3) . . . . ?
C41 C21 N22 C23 178.95(18) . . . . ?
Ru1 C21 N22 C23 -2.3(3) . . . . ?
C41 C21 N22 C29 -1.7(2) . . . . ?
Ru1 C21 N22 C29 177.01(14) . . . . ?
C21 N22 C23 C28 89.8(3) . . . . ?
C29 N22 C23 C28 -89.5(2) . . . . ?
C21 N22 C23 C24 -92.9(3) . . . . ?
C29 N22 C23 C24 87.8(3) . . . . ?
C28 C23 C24 C25 0.4(4) . . . . ?
N22 C23 C24 C25 -176.9(2) . . . . ?
C23 C24 C25 C26 0.0(4) . . . . ?
C24 C25 C26 C27 -0.7(4) . . . . ?
C25 C26 C27 C28 1.0(4) . . . . ?
C24 C23 C28 C27 -0.2(4) . . . . ?
N22 C23 C28 C27 177.1(2) . . . . ?
C26 C27 C28 C23 -0.6(4) . . . . ?
C21 N22 C29 C32 1.3(2) . . . . ?
C23 N22 C29 C32 -179.33(17) . . . . ?
C21 N22 C29 C31 -116.3(2) . . . . ?
C23 N22 C29 C31 63.1(2) . . . . ?
C21 N22 C29 C30 119.2(2) . . . . ?
C23 N22 C29 C30 -61.5(2) . . . . ?
N22 C29 C32 C33 179.3(2) . . . . ?
C31 C29 C32 C33 -63.7(3) . . . . ?
C30 C29 C32 C33 61.8(3) . . . . ?
N22 C29 C32 C41 -0.3(2) . . . . ?
C31 C29 C32 C41 116.7(2) . . . . ?
C30 C29 C32 C41 -117.8(2) . . . . ?
C29 C32 C33 C34 -179.2(2) . . . . ?
C41 C32 C33 C34 0.3(3) . . . . ?
C32 C33 C34 C47 55.2(3) . . . . ?
C32 C33 C34 C35 -56.1(3) . . . . ?
C47 C34 C35 C36 126.3(2) . . . . ?
C33 C34 C35 C36 -122.0(2) . . . . ?
C47 C34 C35 C40 -55.4(2) . . . . ?
C33 C34 C35 C40 56.3(2) . . . . ?
C40 C35 C36 C37 0.7(4) . . . . ?
C34 C35 C36 C37 178.9(2) . . . . ?
C35 C36 C37 C38 0.1(4) . . . . ?
C36 C37 C38 C39 -0.8(4) . . . . ?
C37 C38 C39 C40 0.6(4) . . . . ?
C38 C39 C40 C35 0.2(3) . . . . ?
C38 C39 C40 C41 -177.6(2) . . . . ?
C36 C35 C40 C39 -0.9(3) . . . . ?
C34 C35 C40 C39 -179.2(2) . . . . ?
C36 C35 C40 C41 177.3(2) . . . . ?
C34 C35 C40 C41 -1.1(3) . . . . ?
C33 C32 C41 C21 179.78(19) . . . . ?
C29 C32 C41 C21 -0.6(2) . . . . ?
C33 C32 C41 C40 55.0(2) . . . . ?
C29 C32 C41 C40 -125.35(18) . . . . ?
C33 C32 C41 C42 -55.6(2) . . . . ?
C29 C32 C41 C42 124.05(18) . . . . ?
N22 C21 C41 C32 1.3(2) . . . . ?
Ru1 C21 C41 C32 -177.23(15) . . . . ?
N22 C21 C41 C40 116.68(19) . . . . ?
Ru1 C21 C41 C40 -61.8(2) . . . . ?
N22 C21 C41 C42 -113.82(19) . . . . ?
Ru1 C21 C41 C42 67.6(2) . . . . ?
C39 C40 C41 C32 125.2(2) . . . . ?
C35 C40 C41 C32 -52.7(2) . . . . ?
C39 C40 C41 C21 10.5(3) . . . . ?
C35 C40 C41 C21 -167.48(18) . . . . ?
C39 C40 C41 C42 -124.8(2) . . . . ?
C35 C40 C41 C42 57.3(2) . . . . ?
C32 C41 C42 C43 -123.7(2) . . . . ?
C21 C41 C42 C43 -9.1(3) . . . . ?
C40 C41 C42 C43 126.2(2) . . . . ?
C32 C41 C42 C47 53.7(2) . . . . ?
C21 C41 C42 C47 168.28(18) . . . . ?
C40 C41 C42 C47 -56.4(2) . . . . ?
C47 C42 C43 C44 1.0(3) . . . . ?
C41 C42 C43 C44 178.2(2) . . . . ?
C42 C43 C44 C45 0.2(4) . . . . ?
C43 C44 C45 C46 -0.5(4) . . . . ?
C44 C45 C46 C47 -0.6(4) . . . . ?
C45 C46 C47 C42 1.8(4) . . . . ?
C45 C46 C47 C34 -177.5(2) . . . . ?
C43 C42 C47 C46 -2.1(3) . . . . ?
C41 C42 C47 C46 -179.7(2) . . . . ?
C43 C42 C47 C34 177.3(2) . . . . ?
C41 C42 C47 C34 -0.3(3) . . . . ?
C35 C34 C47 C46 -124.4(2) . . . . ?
C33 C34 C47 C46 124.4(2) . . . . ?
C35 C34 C47 C42 56.3(2) . . . . ?
C33 C34 C47 C42 -55.0(2) . . . . ?

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

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



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

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



# ............... End of .FAB file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR COMPOUND 3 (JM666)                                     #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################



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

