# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2022

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

data_wa774
_audit_block_doi                 10.5517/ccdc.csd.cc2359tf
_database_code_depnum_ccdc_archive 'CCDC 1941524'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2019-07-18 deposited with the CCDC.	2022-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H37 Cl4 P'
_chemical_formula_weight         546.35

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   8.2809(7)
_cell_length_b                   22.5668(16)
_cell_length_c                   16.3964(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.932(8)
_cell_angle_gamma                90.00
_cell_volume                     2973.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    10555
_cell_measurement_theta_min      3.6
_cell_measurement_theta_max      25.7

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8884
_exptl_absorpt_correction_T_max  0.9548
_exptl_absorpt_process_details   'MULABS (Spek, 2003; Blessing, 1995)'

_exptl_special_details           
;
 ;
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20789
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_av_sigmaI/netI    0.0840
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.59
_diffrn_reflns_theta_max         25.68
_reflns_number_total             5545
_reflns_number_gt                3587
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1945P)²+2.9092P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5545
_refine_ls_number_parameters     315
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.0988
_refine_ls_wR_factor_ref         0.3098
_refine_ls_wR_factor_gt          0.2768
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.6375(2) 0.67508(8) 0.48842(11) 0.0517(5) Uani 1 1 d . . .
Cl2 Cl 0.3505(2) 0.61910(8) 0.34839(13) 0.0574(5) Uani 1 1 d . . .
H2 H 0.486(17) 0.646(6) 0.397(9) 0.16(5) Uiso 1 1 d . . .
P1 P 0.38647(14) 0.66226(6) 0.67368(8) 0.0224(3) Uani 1 1 d . . .
H1 H 0.461(7) 0.666(3) 0.610(4) 0.034(16) Uiso 1 1 d . . .
C11 C 0.5567(6) 0.6624(2) 0.7669(3) 0.0258(10) Uani 1 1 d . . .
C12 C 0.5684(7) 0.6220(2) 0.8349(4) 0.0334(12) Uani 1 1 d . . .
C13 C 0.7122(8) 0.6247(3) 0.9004(4) 0.0397(14) Uani 1 1 d . . .
H13 H 0.7229 0.5976 0.9457 0.048 Uiso 1 1 calc R . .
C14 C 0.8396(7) 0.6649(3) 0.9025(4) 0.0404(14) Uani 1 1 d . . .
C15 C 0.8227(6) 0.7047(2) 0.8362(4) 0.0330(12) Uani 1 1 d . . .
H15 H 0.9084 0.7329 0.8372 0.040 Uiso 1 1 calc R . .
C16 C 0.6828(6) 0.7046(2) 0.7677(3) 0.0268(11) Uani 1 1 d . . .
C17 C 0.4369(9) 0.5771(3) 0.8414(4) 0.0514(17) Uani 1 1 d . . .
H17A H 0.4389 0.5444 0.8024 0.077 Uiso 1 1 calc R . .
H17B H 0.3273 0.5961 0.8272 0.077 Uiso 1 1 calc R . .
H17C H 0.4593 0.5618 0.8990 0.077 Uiso 1 1 calc R . .
C18 C 0.9940(10) 0.6648(3) 0.9742(5) 0.066(2) Uani 1 1 d . . .
H18A H 0.9617 0.6605 1.0276 0.100 Uiso 1 1 calc R . .
H18B H 1.0542 0.7022 0.9742 0.100 Uiso 1 1 calc R . .
H18C H 1.0659 0.6316 0.9672 0.100 Uiso 1 1 calc R . .
C19 C 0.6732(7) 0.7507(3) 0.6989(4) 0.0357(13) Uani 1 1 d . . .
H19A H 0.7680 0.7778 0.7148 0.054 Uiso 1 1 calc R . .
H19B H 0.5693 0.7731 0.6914 0.054 Uiso 1 1 calc R . .
H19C H 0.6761 0.7308 0.6461 0.054 Uiso 1 1 calc R . .
C21 C 0.2547(6) 0.7270(2) 0.6632(3) 0.0246(10) Uani 1 1 d . . .
C22 C 0.2300(6) 0.7603(2) 0.7333(3) 0.0290(11) Uani 1 1 d . . .
C23 C 0.1281(6) 0.8100(3) 0.7163(4) 0.0340(13) Uani 1 1 d . . .
H23 H 0.1137 0.8336 0.7620 0.041 Uiso 1 1 calc R . .
C24 C 0.0464(7) 0.8267(2) 0.6353(4) 0.0379(13) Uani 1 1 d . . .
C25 C 0.0699(7) 0.7928(3) 0.5678(4) 0.0367(13) Uani 1 1 d . . .
H25 H 0.0136 0.8038 0.5123 0.044 Uiso 1 1 calc R . .
C26 C 0.1736(6) 0.7434(2) 0.5797(3) 0.0294(11) Uani 1 1 d . . .
C27 C 0.3063(8) 0.7451(3) 0.8238(4) 0.0454(15) Uani 1 1 d . . .
H27A H 0.4232 0.7574 0.8385 0.068 Uiso 1 1 calc R . .
H27B H 0.2995 0.7022 0.8319 0.068 Uiso 1 1 calc R . .
H27C H 0.2460 0.7657 0.8599 0.068 Uiso 1 1 calc R . .
C28 C -0.0656(10) 0.8809(3) 0.6190(6) 0.061(2) Uani 1 1 d . . .
H28A H -0.0381 0.9048 0.5742 0.091 Uiso 1 1 calc R . .
H28B H -0.0489 0.9046 0.6704 0.091 Uiso 1 1 calc R . .
H28C H -0.1821 0.8683 0.6017 0.091 Uiso 1 1 calc R . .
C29 C 0.1918(8) 0.7080(3) 0.5038(3) 0.0398(14) Uani 1 1 d . . .
H29A H 0.1145 0.7233 0.4533 0.060 Uiso 1 1 calc R . .
H29B H 0.1666 0.6662 0.5116 0.060 Uiso 1 1 calc R . .
H29C H 0.3062 0.7115 0.4975 0.060 Uiso 1 1 calc R . .
C31 C 0.2771(6) 0.5928(2) 0.6509(3) 0.0253(11) Uani 1 1 d . . .
C32 C 0.3663(6) 0.5457(2) 0.6242(3) 0.0269(11) Uani 1 1 d . . .
C33 C 0.2868(6) 0.4916(2) 0.6026(4) 0.0327(12) Uani 1 1 d . . .
H33 H 0.3463 0.4601 0.5847 0.039 Uiso 1 1 calc R . .
C34 C 0.1231(7) 0.4821(2) 0.6065(4) 0.0325(12) Uani 1 1 d . . .
C35 C 0.0367(6) 0.5288(3) 0.6331(4) 0.0337(12) Uani 1 1 d . . .
H35 H -0.0757 0.5227 0.6353 0.040 Uiso 1 1 calc R . .
C36 C 0.1098(6) 0.5840(2) 0.6565(4) 0.0289(11) Uani 1 1 d . . .
C37 C 0.5470(7) 0.5514(2) 0.6192(5) 0.0401(14) Uani 1 1 d . . .
H37A H 0.5874 0.5129 0.6049 0.060 Uiso 1 1 calc R . .
H37B H 0.6150 0.5646 0.6736 0.060 Uiso 1 1 calc R . .
H37C H 0.5548 0.5805 0.5759 0.060 Uiso 1 1 calc R . .
C38 C 0.0404(8) 0.4226(3) 0.5839(5) 0.0458(16) Uani 1 1 d . . .
H38A H 0.0937 0.4020 0.5447 0.069 Uiso 1 1 calc R . .
H38B H -0.0778 0.4285 0.5574 0.069 Uiso 1 1 calc R . .
H38C H 0.0519 0.3988 0.6349 0.069 Uiso 1 1 calc R . .
C39 C 0.0054(7) 0.6300(3) 0.6864(5) 0.0426(15) Uani 1 1 d . . .
H39A H -0.0253 0.6612 0.6439 0.064 Uiso 1 1 calc R . .
H39B H 0.0691 0.6473 0.7392 0.064 Uiso 1 1 calc R . .
H39C H -0.0956 0.6113 0.6957 0.064 Uiso 1 1 calc R . .
C1 C 0.5464(17) 0.9485(6) 0.6848(8) 0.114(4) Uani 1 1 d . . .
H1A H 0.5749 0.9485 0.7470 0.136 Uiso 1 1 calc R . .
H1B H 0.6074 0.9147 0.6680 0.136 Uiso 1 1 calc R . .
Cl11 Cl 0.6316(9) 1.0054(3) 0.6593(5) 0.208(3) Uani 1 1 d . . .
Cl12 Cl 0.3539(8) 0.9303(4) 0.6573(4) 0.250(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl2 H2 1.35(14) . ?
P1 C31 1.804(5) . ?
P1 C21 1.807(5) . ?
P1 C11 1.813(5) . ?
P1 H1 1.34(6) . ?
C11 C16 1.411(7) . ?
C11 C12 1.425(8) . ?
C12 C13 1.400(8) . ?
C12 C17 1.509(8) . ?
C13 C14 1.386(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(9) . ?
C14 C18 1.514(8) . ?
C15 C16 1.406(7) . ?
C15 H15 0.9500 . ?
C16 C19 1.522(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C26 1.422(7) . ?
C21 C22 1.427(7) . ?
C22 C23 1.391(8) . ?
C22 C27 1.506(8) . ?
C23 C24 1.389(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.397(9) . ?
C24 C28 1.520(8) . ?
C25 C26 1.393(8) . ?
C25 H25 0.9500 . ?
C26 C29 1.517(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C32 1.423(7) . ?
C31 C36 1.424(7) . ?
C32 C33 1.391(7) . ?
C32 C37 1.524(7) . ?
C33 C34 1.389(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.401(8) . ?
C34 C38 1.512(8) . ?
C35 C36 1.398(8) . ?
C35 H35 0.9500 . ?
C36 C39 1.506(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C1 Cl11 1.568(15) . ?
C1 Cl12 1.602(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 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
C31 P1 C21 114.9(2) . . ?
C31 P1 C11 115.2(2) . . ?
C21 P1 C11 114.1(2) . . ?
C31 P1 H1 101(2) . . ?
C21 P1 H1 105(3) . . ?
C11 P1 H1 104(3) . . ?
C16 C11 C12 120.9(5) . . ?
C16 C11 P1 115.6(4) . . ?
C12 C11 P1 123.5(4) . . ?
C13 C12 C11 117.2(5) . . ?
C13 C12 C17 118.0(5) . . ?
C11 C12 C17 124.8(5) . . ?
C14 C13 C12 123.3(6) . . ?
C14 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C13 C14 C15 118.1(5) . . ?
C13 C14 C18 120.9(6) . . ?
C15 C14 C18 121.0(6) . . ?
C14 C15 C16 122.1(5) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C15 C16 C11 118.3(5) . . ?
C15 C16 C19 118.5(5) . . ?
C11 C16 C19 123.2(5) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C21 C22 120.8(5) . . ?
C26 C21 P1 115.8(4) . . ?
C22 C21 P1 123.3(4) . . ?
C23 C22 C21 117.4(5) . . ?
C23 C22 C27 118.1(5) . . ?
C21 C22 C27 124.4(5) . . ?
C24 C23 C22 122.8(5) . . ?
C24 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
C23 C24 C25 118.7(5) . . ?
C23 C24 C28 121.5(6) . . ?
C25 C24 C28 119.7(6) . . ?
C26 C25 C24 121.8(6) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C26 C21 118.4(5) . . ?
C25 C26 C29 119.2(5) . . ?
C21 C26 C29 122.4(5) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 C36 120.1(5) . . ?
C32 C31 P1 116.2(3) . . ?
C36 C31 P1 123.7(4) . . ?
C33 C32 C31 119.0(4) . . ?
C33 C32 C37 118.2(4) . . ?
C31 C32 C37 122.8(4) . . ?
C34 C33 C32 122.1(5) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C35 118.4(5) . . ?
C33 C34 C38 121.0(5) . . ?
C35 C34 C38 120.6(5) . . ?
C36 C35 C34 122.4(5) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
C35 C36 C31 118.0(5) . . ?
C35 C36 C39 117.3(4) . . ?
C31 C36 C39 124.7(5) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Cl11 C1 Cl12 128.0(11) . . ?
Cl11 C1 H1A 105.3 . . ?
Cl12 C1 H1A 105.3 . . ?
Cl11 C1 H1B 105.3 . . ?
Cl12 C1 H1B 105.3 . . ?
H1A C1 H1B 106.0 . . ?

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
C31 P1 C11 C16 154.7(4) . . . . ?
C21 P1 C11 C16 -69.2(4) . . . . ?
C31 P1 C11 C12 -23.6(5) . . . . ?
C21 P1 C11 C12 112.5(5) . . . . ?
C16 C11 C12 C13 -2.2(8) . . . . ?
P1 C11 C12 C13 176.0(4) . . . . ?
C16 C11 C12 C17 177.3(6) . . . . ?
P1 C11 C12 C17 -4.5(8) . . . . ?
C11 C12 C13 C14 1.1(9) . . . . ?
C17 C12 C13 C14 -178.4(6) . . . . ?
C12 C13 C14 C15 0.4(9) . . . . ?
C12 C13 C14 C18 -178.6(6) . . . . ?
C13 C14 C15 C16 -0.9(8) . . . . ?
C18 C14 C15 C16 178.1(6) . . . . ?
C14 C15 C16 C11 -0.1(8) . . . . ?
C14 C15 C16 C19 178.6(5) . . . . ?
C12 C11 C16 C15 1.7(7) . . . . ?
P1 C11 C16 C15 -176.6(4) . . . . ?
C12 C11 C16 C19 -177.0(5) . . . . ?
P1 C11 C16 C19 4.7(7) . . . . ?
C31 P1 C21 C26 -71.8(4) . . . . ?
C11 P1 C21 C26 152.0(4) . . . . ?
C31 P1 C21 C22 107.7(4) . . . . ?
C11 P1 C21 C22 -28.5(5) . . . . ?
C26 C21 C22 C23 -1.8(7) . . . . ?
P1 C21 C22 C23 178.6(4) . . . . ?
C26 C21 C22 C27 178.0(5) . . . . ?
P1 C21 C22 C27 -1.5(8) . . . . ?
C21 C22 C23 C24 2.4(8) . . . . ?
C27 C22 C23 C24 -177.5(6) . . . . ?
C22 C23 C24 C25 -1.2(8) . . . . ?
C22 C23 C24 C28 179.3(6) . . . . ?
C23 C24 C25 C26 -0.6(8) . . . . ?
C28 C24 C25 C26 178.9(6) . . . . ?
C24 C25 C26 C21 1.1(8) . . . . ?
C24 C25 C26 C29 179.1(5) . . . . ?
C22 C21 C26 C25 0.2(7) . . . . ?
P1 C21 C26 C25 179.7(4) . . . . ?
C22 C21 C26 C29 -177.8(5) . . . . ?
P1 C21 C26 C29 1.7(7) . . . . ?
C21 P1 C31 C32 154.7(4) . . . . ?
C11 P1 C31 C32 -69.6(5) . . . . ?
C21 P1 C31 C36 -23.9(6) . . . . ?
C11 P1 C31 C36 111.9(5) . . . . ?
C36 C31 C32 C33 1.0(8) . . . . ?
P1 C31 C32 C33 -177.6(4) . . . . ?
C36 C31 C32 C37 -178.2(5) . . . . ?
P1 C31 C32 C37 3.2(7) . . . . ?
C31 C32 C33 C34 -0.1(9) . . . . ?
C37 C32 C33 C34 179.1(6) . . . . ?
C32 C33 C34 C35 -0.1(9) . . . . ?
C32 C33 C34 C38 -179.1(6) . . . . ?
C33 C34 C35 C36 -0.6(9) . . . . ?
C38 C34 C35 C36 178.4(6) . . . . ?
C34 C35 C36 C31 1.5(9) . . . . ?
C34 C35 C36 C39 -178.2(6) . . . . ?
C32 C31 C36 C35 -1.6(8) . . . . ?
P1 C31 C36 C35 176.9(4) . . . . ?
C32 C31 C36 C39 178.0(6) . . . . ?
P1 C31 C36 C39 -3.4(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
P1 H1 Cl1 1.34(6) 2.75(6) 4.083(2) 175(4) .
Cl2 H2 Cl1 1.35(14) 1.83(15) 3.145(3) 161(10) .

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.982
_refine_diff_density_min         -1.344
_refine_diff_density_rms         0.126
####################################################################### 
# 
# 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_JM829
_database_code_depnum_ccdc_archive 'CCDC 2172112'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL' 'CDIFX ISCR CNRS Univ Rennes, France'
_audit_update_record             
;
2022-05-11 deposited with the CCDC.	2022-10-25 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 05 avril 2022                                            #
#------------------------------------------------------------------------------#


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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C31 H43 Cl2 N O Ru'
_chemical_formula_sum            'C31 H43 Cl2 N O Ru'
_chemical_formula_weight         617.63
_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/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.8604(9)
_cell_length_b                   17.881(2)
_cell_length_c                   18.3060(19)
_cell_angle_alpha                90
_cell_angle_beta                 95.479(4)
_cell_angle_gamma                90
_cell_volume                     2887.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.2780
_cell_measurement_theta_max      27.4681
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      -0.0782971
_diffrn_orient_matrix_UB_21      0.0704136
_diffrn_orient_matrix_UB_31      -0.0420287
_diffrn_orient_matrix_UB_12      -0.0375220
_diffrn_orient_matrix_UB_22      -0.0414682
_diffrn_orient_matrix_UB_32      0.0004266
_diffrn_orient_matrix_UB_13      -0.0183742
_diffrn_orient_matrix_UB_23      0.0171276
_diffrn_orient_matrix_UB_33      0.0487911


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

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1288
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.753
_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  0.840
_exptl_absorpt_correction_T_max  0.963

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

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2021.10-0       #
# Number of scans            :        3                                        #
# Total number of frames [*] :      194                                        #
# Total length of scans  [*] :   194.00 (deg.)                                 #
# Rotation speed         [*] :    20.00 sec./deg.                              #
# Total exposition time  [*] :      1 h   4.7 min.                             #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Fast     2.0  1.00    34.0   180  180.0    0.0    0.0    0.0   54.7 150.0 #
#  2 Omega   20.0  1.00    34.0    97   97.0    0.1    2.7   72.0  -44.5 150.0 #
#  3 Omega   20.0  1.00    34.0    97   97.0    0.1    2.7  216.0  -44.5 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0397
_diffrn_reflns_av_r_equivalents  0.0401
_diffrn_reflns_number            22225
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.235
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_reflns_number_total             6584
_reflns_number_gt                5625
_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)+(0.0255P)²+3.6957P] 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         6584
_refine_ls_number_parameters     333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0733
_refine_ls_wR_factor_gt          0.0688
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.076

#------------------------------------------------------------------------------#
#               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 0.47500(2) 0.28328(2) 0.25509(2) 0.01610(6) Uani 1 1 d . . . . .
Cl1 Cl 0.25891(6) 0.34868(3) 0.20807(3) 0.02513(13) Uani 1 1 d . . . . .
Cl2 Cl 0.70426(6) 0.22106(3) 0.24637(3) 0.02657(13) Uani 1 1 d . . . . .
C1 C 0.5105(2) 0.33118(12) 0.34341(13) 0.0199(4) Uani 1 1 d . . . . .
H1 H 0.488365 0.306740 0.387214 0.024 Uiso 1 1 calc R U . . .
C2 C 0.5721(2) 0.40606(12) 0.34673(12) 0.0174(4) Uani 1 1 d . . . . .
C3 C 0.5816(2) 0.44814(12) 0.41091(13) 0.0204(5) Uani 1 1 d . . . . .
H3 H 0.547076 0.427507 0.454146 0.024 Uiso 1 1 calc R U . . .
C4 C 0.6410(3) 0.51982(13) 0.41236(13) 0.0226(5) Uani 1 1 d . . . . .
H4 H 0.646172 0.548535 0.456197 0.027 Uiso 1 1 calc R U . . .
C5 C 0.6926(3) 0.54932(12) 0.34934(13) 0.0221(5) Uani 1 1 d . . . . .
H5 H 0.733775 0.598413 0.350486 0.027 Uiso 1 1 calc R U . . .
C6 C 0.6856(2) 0.50862(12) 0.28465(13) 0.0200(4) Uani 1 1 d . . . . .
H6 H 0.722641 0.529253 0.241997 0.024 Uiso 1 1 calc R U . . .
C7 C 0.6236(2) 0.43736(12) 0.28309(12) 0.0173(4) Uani 1 1 d . . . . .
O8 O 0.60500(18) 0.39120(8) 0.22314(8) 0.0202(3) Uani 1 1 d . . . . .
C9 C 0.6750(3) 0.41172(14) 0.15639(13) 0.0255(5) Uani 1 1 d . . . . .
H9 H 0.654062 0.465664 0.145108 0.031 Uiso 1 1 calc R U . . .
C10 C 0.5983(3) 0.36445(16) 0.09586(14) 0.0340(6) Uani 1 1 d . . . . .
H10A H 0.616630 0.311471 0.107184 0.051 Uiso 1 1 calc R U . . .
H10B H 0.639227 0.376793 0.049467 0.051 Uiso 1 1 calc R U . . .
H10C H 0.488974 0.374275 0.091469 0.051 Uiso 1 1 calc R U . . .
C11 C 0.8451(3) 0.39979(16) 0.16865(15) 0.0338(6) Uani 1 1 d . . . . .
H11A H 0.886838 0.430145 0.210351 0.051 Uiso 1 1 calc R U . . .
H11B H 0.891971 0.414666 0.124519 0.051 Uiso 1 1 calc R U . . .
H11C H 0.866202 0.346846 0.179006 0.051 Uiso 1 1 calc R U . . .
C21 C 0.3569(2) 0.19695(11) 0.28030(12) 0.0169(4) Uani 1 1 d . . . . .
C22 C 0.3126(2) 0.13802(12) 0.22106(12) 0.0184(4) Uani 1 1 d . . . . .
C23 C 0.2898(3) 0.17279(13) 0.14392(13) 0.0231(5) Uani 1 1 d . . . . .
H23A H 0.204430 0.208684 0.142024 0.028 Uiso 1 1 calc R U . . .
H23B H 0.382182 0.200884 0.134433 0.028 Uiso 1 1 calc R U . . .
C24 C 0.2568(3) 0.11414(15) 0.08401(14) 0.0300(6) Uani 1 1 d . . . . .
H24A H 0.158781 0.089610 0.090361 0.036 Uiso 1 1 calc R U . . .
H24B H 0.247849 0.139010 0.035474 0.036 Uiso 1 1 calc R U . . .
C25 C 0.3809(3) 0.05519(16) 0.08612(14) 0.0334(6) Uani 1 1 d . . . . .
H25A H 0.352199 0.016207 0.048969 0.040 Uiso 1 1 calc R U . . .
H25B H 0.476464 0.078598 0.073767 0.040 Uiso 1 1 calc R U . . .
C26 C 0.4057(3) 0.01938(13) 0.16154(14) 0.0284(5) Uani 1 1 d . . . . .
H26A H 0.491004 -0.016488 0.162502 0.034 Uiso 1 1 calc R U . . .
H26B H 0.313646 -0.008646 0.171681 0.034 Uiso 1 1 calc R U . . .
C27 C 0.4410(3) 0.07884(12) 0.22105(13) 0.0227(5) Uani 1 1 d . . . . .
H27A H 0.537219 0.104185 0.212821 0.027 Uiso 1 1 calc R U . . .
H27B H 0.454568 0.054208 0.269664 0.027 Uiso 1 1 calc R U . . .
C28 C 0.1670(3) 0.10464(13) 0.24658(13) 0.0222(5) Uani 1 1 d . . . . .
H28A H 0.076922 0.131743 0.223954 0.027 Uiso 1 1 calc R U . . .
H28B H 0.157557 0.051216 0.232696 0.027 Uiso 1 1 calc R U . . .
C29 C 0.1801(3) 0.11325(12) 0.33032(13) 0.0208(5) Uani 1 1 d . . . . .
C30 C 0.2397(3) 0.04367(13) 0.37215(15) 0.0308(6) Uani 1 1 d . . . . .
H30A H 0.166159 0.002897 0.363640 0.046 Uiso 1 1 calc R U . . .
H30B H 0.254519 0.054878 0.424750 0.046 Uiso 1 1 calc R U . . .
H30C H 0.336496 0.028609 0.354890 0.046 Uiso 1 1 calc R U . . .
C31 C 0.0285(3) 0.13327(14) 0.35832(14) 0.0277(5) Uani 1 1 d . . . . .
H31A H -0.039535 0.090012 0.352859 0.042 Uiso 1 1 calc R U . . .
H31B H -0.017092 0.175355 0.329886 0.042 Uiso 1 1 calc R U . . .
H31C H 0.044793 0.147312 0.410226 0.042 Uiso 1 1 calc R U . . .
N32 N 0.2914(2) 0.17783(9) 0.34005(10) 0.0162(4) Uani 1 1 d . . . . .
C33 C 0.3217(2) 0.21172(12) 0.41157(12) 0.0182(4) Uani 1 1 d . . . . .
C34 C 0.2293(3) 0.27001(12) 0.43224(13) 0.0201(5) Uani 1 1 d . . . . .
C35 C 0.2594(3) 0.29897(13) 0.50273(14) 0.0254(5) Uani 1 1 d . . . . .
H35 H 0.196357 0.337446 0.518769 0.030 Uiso 1 1 calc R U . . .
C36 C 0.3791(3) 0.27291(14) 0.54989(14) 0.0294(5) Uani 1 1 d . . . . .
H36 H 0.396114 0.292513 0.598202 0.035 Uiso 1 1 calc R U . . .
C37 C 0.4736(3) 0.21844(14) 0.52665(14) 0.0281(5) Uani 1 1 d . . . . .
H37 H 0.557602 0.202111 0.558819 0.034 Uiso 1 1 calc R U . . .
C38 C 0.4486(3) 0.18685(12) 0.45714(13) 0.0224(5) Uani 1 1 d . . . . .
C39 C 0.1114(3) 0.30795(13) 0.37954(14) 0.0264(5) Uani 1 1 d . . . . .
H39A H 0.094810 0.276955 0.334679 0.032 Uiso 1 1 calc R U . . .
H39B H 0.152378 0.356700 0.365087 0.032 Uiso 1 1 calc R U . . .
C40 C -0.0410(3) 0.32142(17) 0.40897(17) 0.0408(7) Uani 1 1 d . . . . .
H40A H -0.082898 0.273674 0.423889 0.061 Uiso 1 1 calc R U . . .
H40B H -0.110873 0.344275 0.370586 0.061 Uiso 1 1 calc R U . . .
H40C H -0.027631 0.355001 0.451402 0.061 Uiso 1 1 calc R U . . .
C41A C 0.5640(3) 0.13323(16) 0.42991(16) 0.0380(7) Uani 0.5 1 d . . P A 1
H41A H 0.514123 0.084049 0.421296 0.046 Uiso 0.5 1 calc R U P A 1
H41B H 0.590996 0.151660 0.381849 0.046 Uiso 0.5 1 calc R U P A 1
C42A C 0.7044(8) 0.1215(5) 0.4770(4) 0.0567(15) Uani 0.5 1 d . . P A 1
H42A H 0.768867 0.085997 0.453544 0.085 Uiso 0.5 1 calc R U P A 1
H42B H 0.757896 0.169206 0.484797 0.085 Uiso 0.5 1 calc R U P A 1
H42C H 0.680719 0.101327 0.524401 0.085 Uiso 0.5 1 calc R U P A 1
C41B C 0.5640(3) 0.13323(16) 0.42991(16) 0.0380(7) Uani 0.5 1 d . . P A 2
H41C H 0.512776 0.105009 0.388098 0.046 Uiso 0.5 1 calc R U P A 2
H41D H 0.644415 0.163630 0.410350 0.046 Uiso 0.5 1 calc R U P A 2
C42B C 0.6374(9) 0.0795(5) 0.4806(4) 0.0567(15) Uani 0.5 1 d . . P A 2
H42D H 0.708170 0.049071 0.455207 0.085 Uiso 0.5 1 calc R U P A 2
H42E H 0.693002 0.105919 0.521631 0.085 Uiso 0.5 1 calc R U P A 2
H42F H 0.560670 0.046989 0.499262 0.085 Uiso 0.5 1 calc R U P A 2



#------------------------------------------------------------------------------#
#                              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 1.830(2) . ?
Ru1 C21 1.945(2) . ?
Ru1 Cl2 2.3349(6) . ?
Ru1 Cl1 2.3366(6) . ?
Ru1 O8 2.3497(15) . ?
C1 C2 1.445(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(3) . ?
C2 C7 1.407(3) . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(3) . ?
C6 H6 0.9500 . ?
C7 O8 1.371(3) . ?
O8 C9 1.469(3) . ?
C9 C10 1.504(3) . ?
C9 C11 1.517(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 N32 1.331(3) . ?
C21 C22 1.536(3) . ?
C22 C28 1.535(3) . ?
C22 C23 1.538(3) . ?
C22 C27 1.553(3) . ?
C23 C24 1.525(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.521(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.519(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.533(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.534(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N32 1.518(3) . ?
C29 C31 1.525(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 . ?
N32 C33 1.444(3) . ?
C33 C34 1.400(3) . ?
C33 C38 1.407(3) . ?
C34 C35 1.392(3) . ?
C34 C39 1.513(3) . ?
C35 C36 1.383(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(3) . ?
C37 H37 0.9500 . ?
C38 C41B 1.520(3) . ?
C38 C41A 1.520(3) . ?
C39 C40 1.520(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41A C42A 1.460(7) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C41B C42B 1.446(8) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 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 Ru1 C21 102.29(10) . . ?
C1 Ru1 Cl2 101.90(7) . . ?
C21 Ru1 Cl2 97.43(6) . . ?
C1 Ru1 Cl1 99.03(7) . . ?
C21 Ru1 Cl1 92.54(6) . . ?
Cl2 Ru1 Cl1 154.28(2) . . ?
C1 Ru1 O8 77.79(8) . . ?
C21 Ru1 O8 176.83(7) . . ?
Cl2 Ru1 O8 85.64(4) . . ?
Cl1 Ru1 O8 84.33(4) . . ?
C2 C1 Ru1 120.21(17) . . ?
C2 C1 H1 119.9 . . ?
Ru1 C1 H1 119.9 . . ?
C3 C2 C7 119.1(2) . . ?
C3 C2 C1 121.9(2) . . ?
C7 C2 C1 119.0(2) . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 121.3(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C7 119.0(2) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
O8 C7 C6 125.9(2) . . ?
O8 C7 C2 113.57(18) . . ?
C6 C7 C2 120.5(2) . . ?
C7 O8 C9 119.20(17) . . ?
C7 O8 Ru1 108.63(12) . . ?
C9 O8 Ru1 131.94(13) . . ?
O8 C9 C10 106.00(19) . . ?
O8 C9 C11 109.5(2) . . ?
C10 C9 C11 113.7(2) . . ?
O8 C9 H9 109.2 . . ?
C10 C9 H9 109.2 . . ?
C11 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 . . ?
N32 C21 C22 107.57(18) . . ?
N32 C21 Ru1 133.29(16) . . ?
C22 C21 Ru1 118.94(15) . . ?
C28 C22 C21 102.56(17) . . ?
C28 C22 C23 113.31(18) . . ?
C21 C22 C23 111.92(18) . . ?
C28 C22 C27 111.83(18) . . ?
C21 C22 C27 109.26(17) . . ?
C23 C22 C27 107.91(19) . . ?
C24 C23 C22 112.4(2) . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C25 C24 C23 111.7(2) . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 C24 110.9(2) . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C27 110.8(2) . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C26 C27 C22 111.92(19) . . ?
C26 C27 H27A 109.2 . . ?
C22 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C22 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C22 106.25(18) . . ?
C29 C28 H28A 110.5 . . ?
C22 C28 H28A 110.5 . . ?
C29 C28 H28B 110.5 . . ?
C22 C28 H28B 110.5 . . ?
H28A C28 H28B 108.7 . . ?
N32 C29 C31 111.42(18) . . ?
N32 C29 C30 111.76(19) . . ?
C31 C29 C30 107.2(2) . . ?
N32 C29 C28 100.36(17) . . ?
C31 C29 C28 112.0(2) . . ?
C30 C29 C28 114.1(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 . . ?
C21 N32 C33 125.38(18) . . ?
C21 N32 C29 115.38(18) . . ?
C33 N32 C29 119.21(17) . . ?
C34 C33 C38 122.0(2) . . ?
C34 C33 N32 119.62(19) . . ?
C38 C33 N32 118.29(19) . . ?
C35 C34 C33 117.5(2) . . ?
C35 C34 C39 118.9(2) . . ?
C33 C34 C39 123.2(2) . . ?
C36 C35 C34 121.4(2) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C37 C36 C35 119.9(2) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 121.4(2) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C37 C38 C33 117.5(2) . . ?
C37 C38 C41B 120.2(2) . . ?
C33 C38 C41B 122.0(2) . . ?
C37 C38 C41A 120.2(2) . . ?
C33 C38 C41A 122.0(2) . . ?
C34 C39 C40 115.3(2) . . ?
C34 C39 H39A 108.4 . . ?
C40 C39 H39A 108.4 . . ?
C34 C39 H39B 108.4 . . ?
C40 C39 H39B 108.4 . . ?
H39A C39 H39B 107.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42A C41A C38 117.3(4) . . ?
C42A C41A H41A 108.0 . . ?
C38 C41A H41A 108.0 . . ?
C42A C41A H41B 108.0 . . ?
C38 C41A H41B 108.0 . . ?
H41A C41A H41B 107.2 . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C42B C41B C38 119.0(4) . . ?
C42B C41B H41C 107.6 . . ?
C38 C41B H41C 107.6 . . ?
C42B C41B H41D 107.6 . . ?
C38 C41B H41D 107.6 . . ?
H41C C41B H41D 107.0 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 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 Ru1 C1 C2 -168.69(17) . . . . ?
Cl2 Ru1 C1 C2 90.88(17) . . . . ?
Cl1 Ru1 C1 C2 -74.07(17) . . . . ?
O8 Ru1 C1 C2 8.07(16) . . . . ?
Ru1 C1 C2 C3 171.14(17) . . . . ?
Ru1 C1 C2 C7 -8.7(3) . . . . ?
C7 C2 C3 C4 -0.1(3) . . . . ?
C1 C2 C3 C4 -179.9(2) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C4 C5 C6 C7 0.8(3) . . . . ?
C5 C6 C7 O8 178.2(2) . . . . ?
C5 C6 C7 C2 -1.6(3) . . . . ?
C3 C2 C7 O8 -178.57(19) . . . . ?
C1 C2 C7 O8 1.2(3) . . . . ?
C3 C2 C7 C6 1.2(3) . . . . ?
C1 C2 C7 C6 -179.0(2) . . . . ?
C6 C7 O8 C9 9.7(3) . . . . ?
C2 C7 O8 C9 -170.49(19) . . . . ?
C6 C7 O8 Ru1 -175.23(18) . . . . ?
C2 C7 O8 Ru1 4.6(2) . . . . ?
C7 O8 C9 C10 -163.7(2) . . . . ?
Ru1 O8 C9 C10 22.6(3) . . . . ?
C7 O8 C9 C11 73.2(2) . . . . ?
Ru1 O8 C9 C11 -100.5(2) . . . . ?
N32 C21 C22 C28 22.3(2) . . . . ?
Ru1 C21 C22 C28 -153.25(15) . . . . ?
N32 C21 C22 C23 144.03(19) . . . . ?
Ru1 C21 C22 C23 -31.5(2) . . . . ?
N32 C21 C22 C27 -96.5(2) . . . . ?
Ru1 C21 C22 C27 88.0(2) . . . . ?
C28 C22 C23 C24 -68.7(3) . . . . ?
C21 C22 C23 C24 175.91(19) . . . . ?
C27 C22 C23 C24 55.7(2) . . . . ?
C22 C23 C24 C25 -56.3(3) . . . . ?
C23 C24 C25 C26 55.1(3) . . . . ?
C24 C25 C26 C27 -55.7(3) . . . . ?
C25 C26 C27 C22 57.8(3) . . . . ?
C28 C22 C27 C26 68.7(3) . . . . ?
C21 C22 C27 C26 -178.43(19) . . . . ?
C23 C22 C27 C26 -56.5(2) . . . . ?
C21 C22 C28 C29 -28.3(2) . . . . ?
C23 C22 C28 C29 -149.12(19) . . . . ?
C27 C22 C28 C29 88.7(2) . . . . ?
C22 C28 C29 N32 23.5(2) . . . . ?
C22 C28 C29 C31 141.78(19) . . . . ?
C22 C28 C29 C30 -96.2(2) . . . . ?
C22 C21 N32 C33 170.18(18) . . . . ?
Ru1 C21 N32 C33 -15.2(3) . . . . ?
C22 C21 N32 C29 -7.8(2) . . . . ?
Ru1 C21 N32 C29 166.77(16) . . . . ?
C31 C29 N32 C21 -128.8(2) . . . . ?
C30 C29 N32 C21 111.3(2) . . . . ?
C28 C29 N32 C21 -10.0(2) . . . . ?
C31 C29 N32 C33 53.1(3) . . . . ?
C30 C29 N32 C33 -66.8(3) . . . . ?
C28 C29 N32 C33 171.84(18) . . . . ?
C21 N32 C33 C34 94.6(3) . . . . ?
C29 N32 C33 C34 -87.5(2) . . . . ?
C21 N32 C33 C38 -82.6(3) . . . . ?
C29 N32 C33 C38 95.3(2) . . . . ?
C38 C33 C34 C35 -5.3(3) . . . . ?
N32 C33 C34 C35 177.60(19) . . . . ?
C38 C33 C34 C39 167.8(2) . . . . ?
N32 C33 C34 C39 -9.2(3) . . . . ?
C33 C34 C35 C36 2.0(3) . . . . ?
C39 C34 C35 C36 -171.4(2) . . . . ?
C34 C35 C36 C37 1.6(4) . . . . ?
C35 C36 C37 C38 -2.2(4) . . . . ?
C36 C37 C38 C33 -0.9(4) . . . . ?
C36 C37 C38 C41B 173.3(2) . . . . ?
C36 C37 C38 C41A 173.3(2) . . . . ?
C34 C33 C38 C37 4.8(3) . . . . ?
N32 C33 C38 C37 -178.1(2) . . . . ?
C34 C33 C38 C41B -169.3(2) . . . . ?
N32 C33 C38 C41B 7.8(3) . . . . ?
C34 C33 C38 C41A -169.3(2) . . . . ?
N32 C33 C38 C41A 7.8(3) . . . . ?
C35 C34 C39 C40 -51.2(3) . . . . ?
C33 C34 C39 C40 135.8(2) . . . . ?
C37 C38 C41A C42A -4.6(6) . . . . ?
C33 C38 C41A C42A 169.4(5) . . . . ?
C37 C38 C41B C42B 39.5(5) . . . . ?
C33 C38 C41B C42B -146.5(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_JAT274
_database_code_depnum_ccdc_archive 'CCDC 2172111'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL' 'CDIFX ISCR CNRS Univ Rennes, France'
_audit_update_record             
;
2022-05-11 deposited with the CCDC.	2022-10-25 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 06 avril 2022                                            #
#------------------------------------------------------------------------------#


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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C33 H47 Cl2 N O Ru, C H2 Cl2'
_chemical_formula_sum            'C34 H49 Cl4 N O Ru'
_chemical_formula_weight         730.61
_chemical_compound_source        'synthesis as described'

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

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

_cell_length_a                   10.4383(14)
_cell_length_b                   12.2309(16)
_cell_length_c                   13.850(2)
_cell_angle_alpha                99.897(5)
_cell_angle_beta                 93.661(5)
_cell_angle_gamma                99.297(5)
_cell_volume                     1711.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      2.3730
_cell_measurement_theta_max      27.5383
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      0.0737471
_diffrn_orient_matrix_UB_21      0.0636280
_diffrn_orient_matrix_UB_31      0.0045860
_diffrn_orient_matrix_UB_12      0.0193374
_diffrn_orient_matrix_UB_22      -0.0056413
_diffrn_orient_matrix_UB_32      0.0818612
_diffrn_orient_matrix_UB_13      0.0531843
_diffrn_orient_matrix_UB_23      -0.0508627
_diffrn_orient_matrix_UB_33      -0.0020433


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

_exptl_crystal_description       block
_exptl_crystal_colour            bronze
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             760
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.798
_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  0.553
_exptl_absorpt_correction_T_max  0.909

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

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2021.10-0       #
# Number of scans            :        4                                        #
# Total number of frames [*] :      291                                        #
# Total length of scans  [*] :   291.00 (deg.)                                 #
# Rotation speed         [*] :    25.00 sec./deg.                              #
# Total exposition time  [*] :      2 h   1.2 min.                             #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Fast     2.0  1.00    34.0   180  180.0    0.0    0.0    0.0   54.7 150.0 #
#  2 Omega   25.0  1.00    34.0    97   97.0    0.1    2.7  144.0  -44.5 150.0 #
#  3 Omega   25.0  1.00    34.0    97   97.0    0.1    2.7  216.0  -44.5 150.0 #
#  4 Omega   25.0  1.00    34.0    97   97.0    0.1    2.7    0.0  -44.5 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0748
_diffrn_reflns_av_r_equivalents  0.0573
_diffrn_reflns_number            18746
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.986
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.982
_reflns_number_total             7744
_reflns_number_gt                6202
_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, 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)+(0.0909P)²+4.2029P] 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         7744
_refine_ls_number_parameters     378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1676
_refine_ls_wR_factor_gt          0.1505
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.003
_refine_diff_density_max         1.370
_refine_diff_density_min         -2.158
_refine_diff_density_rms         0.140

#------------------------------------------------------------------------------#
#               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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.17683(3) 0.26182(3) 0.32121(2) 0.01714(12) Uani 1 1 d . . . . .
Cl1 Cl -0.00644(10) 0.14116(9) 0.23520(8) 0.0242(2) Uani 1 1 d . . . . .
Cl2 Cl 0.28030(10) 0.43230(9) 0.41791(8) 0.0245(2) Uani 1 1 d . . . . .
C1 C 0.2767(4) 0.1636(4) 0.3600(3) 0.0236(9) Uani 1 1 d . . . . .
H1 H 0.348028 0.146305 0.324536 0.028 Uiso 1 1 calc R U . . .
C2 C 0.2469(4) 0.1127(4) 0.4444(3) 0.0212(9) Uani 1 1 d . . . . .
C3 C 0.3140(5) 0.0314(4) 0.4718(4) 0.0290(10) Uani 1 1 d . . . . .
H3 H 0.382612 0.009273 0.435306 0.035 Uiso 1 1 calc R U . . .
C4 C 0.2811(5) -0.0172(4) 0.5519(4) 0.0339(11) Uani 1 1 d . . . . .
H4 H 0.326909 -0.072448 0.570630 0.041 Uiso 1 1 calc R U . . .
C5 C 0.1810(5) 0.0153(5) 0.6046(4) 0.0367(12) Uani 1 1 d . . . . .
H5 H 0.158473 -0.018280 0.659528 0.044 Uiso 1 1 calc R U . . .
C6 C 0.1126(5) 0.0963(4) 0.5786(4) 0.0304(11) Uani 1 1 d . . . . .
H6 H 0.043827 0.117722 0.615209 0.037 Uiso 1 1 calc R U . . .
C7 C 0.1460(4) 0.1446(4) 0.4993(3) 0.0223(9) Uani 1 1 d . . . . .
O8 O 0.0857(3) 0.2233(3) 0.4632(2) 0.0223(6) Uani 1 1 d . . . . .
C9 C -0.0061(4) 0.2791(5) 0.5212(4) 0.0294(10) Uani 1 1 d . . . . .
H9 H -0.069255 0.220979 0.544573 0.035 Uiso 1 1 calc R U . . .
C10 C -0.0783(5) 0.3356(5) 0.4522(4) 0.0378(12) Uani 1 1 d . . . . .
H10A H -0.017423 0.395201 0.431724 0.057 Uiso 1 1 calc R U . . .
H10B H -0.146745 0.368627 0.485848 0.057 Uiso 1 1 calc R U . . .
H10C H -0.117955 0.279879 0.394175 0.057 Uiso 1 1 calc R U . . .
C11 C 0.0672(5) 0.3606(5) 0.6091(4) 0.0377(12) Uani 1 1 d . . . . .
H11A H 0.109650 0.318967 0.652425 0.057 Uiso 1 1 calc R U . . .
H11B H 0.006181 0.401235 0.645173 0.057 Uiso 1 1 calc R U . . .
H11C H 0.133441 0.414606 0.586656 0.057 Uiso 1 1 calc R U . . .
C21 C 0.2403(4) 0.2816(3) 0.1969(3) 0.0171(8) Uani 1 1 d . . . . .
C22 C 0.1933(4) 0.3731(4) 0.1467(3) 0.0191(8) Uani 1 1 d . . . . .
C23 C 0.0599(4) 0.3960(4) 0.1777(3) 0.0224(9) Uani 1 1 d . . . . .
H23A H -0.005850 0.326495 0.156405 0.027 Uiso 1 1 calc R U . . .
H23B H 0.065000 0.415795 0.250390 0.027 Uiso 1 1 calc R U . . .
C24 C 0.0159(4) 0.4913(4) 0.1335(4) 0.0277(10) Uani 1 1 d . . . . .
H24A H -0.000587 0.467132 0.061221 0.033 Uiso 1 1 calc R U . . .
H24B H -0.067267 0.505984 0.159230 0.033 Uiso 1 1 calc R U . . .
C25 C 0.1154(5) 0.5999(4) 0.1566(4) 0.0337(11) Uani 1 1 d . . . . .
H25A H 0.120245 0.631881 0.227711 0.040 Uiso 1 1 calc R U . . .
H25B H 0.086627 0.655447 0.119552 0.040 Uiso 1 1 calc R U . . .
C26 C 0.2499(5) 0.5803(4) 0.1297(4) 0.0303(10) Uani 1 1 d . . . . .
H26A H 0.313998 0.650542 0.152750 0.036 Uiso 1 1 calc R U . . .
H26B H 0.248681 0.560686 0.057204 0.036 Uiso 1 1 calc R U . . .
C27 C 0.2920(4) 0.4847(4) 0.1764(4) 0.0253(9) Uani 1 1 d . . . . .
H27A H 0.300994 0.507654 0.248979 0.030 Uiso 1 1 calc R U . . .
H27B H 0.378356 0.472245 0.155730 0.030 Uiso 1 1 calc R U . . .
C28 C 0.1905(4) 0.3231(4) 0.0372(3) 0.0241(9) Uani 1 1 d . . . . .
H28A H 0.103016 0.279436 0.011806 0.029 Uiso 1 1 calc R U . . .
H28B H 0.211807 0.383763 -0.001136 0.029 Uiso 1 1 calc R U . . .
C29 C 0.2928(5) 0.2460(4) 0.0289(4) 0.0282(10) Uani 1 1 d . . . . .
C30 C 0.2434(6) 0.1386(5) -0.0462(4) 0.0366(12) Uani 1 1 d . . . . .
H30A H 0.307141 0.087936 -0.046477 0.055 Uiso 1 1 calc R U . . .
H30B H 0.231081 0.157489 -0.111706 0.055 Uiso 1 1 calc R U . . .
H30C H 0.160040 0.101312 -0.028657 0.055 Uiso 1 1 calc R U . . .
C31 C 0.4251(5) 0.3010(5) 0.0020(4) 0.0396(13) Uani 1 1 d . . . . .
H31A H 0.487386 0.249276 0.004007 0.059 Uiso 1 1 calc R U . . .
H31B H 0.457477 0.371042 0.049111 0.059 Uiso 1 1 calc R U . . .
H31C H 0.415049 0.317874 -0.064495 0.059 Uiso 1 1 calc R U . . .
N32 N 0.3027(3) 0.2206(3) 0.1325(3) 0.0204(7) Uani 1 1 d . . . . .
C33 C 0.3865(4) 0.1438(4) 0.1578(3) 0.0213(9) Uani 1 1 d . . . . .
C34 C 0.5156(4) 0.1915(4) 0.1997(3) 0.0247(9) Uani 1 1 d . . . . .
C35 C 0.5982(5) 0.1185(4) 0.2227(4) 0.0302(10) Uani 1 1 d . . . . .
H35 H 0.685235 0.148591 0.249669 0.036 Uiso 1 1 calc R U . . .
C36 C 0.5554(5) 0.0030(5) 0.2069(4) 0.0348(12) Uani 1 1 d . . . . .
H36 H 0.612887 -0.045648 0.222332 0.042 Uiso 1 1 calc R U . . .
C37 C 0.4287(5) -0.0408(4) 0.1685(4) 0.0324(11) Uani 1 1 d . . . . .
H37 H 0.399949 -0.120045 0.158301 0.039 Uiso 1 1 calc R U . . .
C38 C 0.3412(5) 0.0275(4) 0.1441(3) 0.0255(9) Uani 1 1 d . . . . .
C41 C 0.5663(4) 0.3173(4) 0.2293(4) 0.0299(10) Uani 1 1 d . . . . .
H41 H 0.499162 0.357964 0.204192 0.036 Uiso 1 1 calc R U . . .
C42 C 0.5848(5) 0.3512(5) 0.3415(4) 0.0358(12) Uani 1 1 d . . . . .
H42A H 0.500325 0.336453 0.368176 0.054 Uiso 1 1 calc R U . . .
H42B H 0.621635 0.431666 0.359865 0.054 Uiso 1 1 calc R U . . .
H42C H 0.644317 0.307184 0.368222 0.054 Uiso 1 1 calc R U . . .
C43 C 0.6941(5) 0.3549(6) 0.1863(5) 0.0433(14) Uani 1 1 d . . . . .
H43A H 0.762765 0.319361 0.212938 0.065 Uiso 1 1 calc R U . . .
H43B H 0.719089 0.437063 0.204073 0.065 Uiso 1 1 calc R U . . .
H43C H 0.682281 0.332345 0.114502 0.065 Uiso 1 1 calc R U . . .
C44 C 0.2011(5) -0.0314(4) 0.1111(4) 0.0292(10) Uani 1 1 d . . . . .
H44 H 0.148954 0.026580 0.096459 0.035 Uiso 1 1 calc R U . . .
C45 C 0.1928(6) -0.1208(5) 0.0179(4) 0.0431(14) Uani 1 1 d . . . . .
H45A H 0.227917 -0.185749 0.033980 0.065 Uiso 1 1 calc R U . . .
H45B H 0.243529 -0.088910 -0.030963 0.065 Uiso 1 1 calc R U . . .
H45C H 0.101471 -0.144973 -0.009088 0.065 Uiso 1 1 calc R U . . .
C46 C 0.1411(5) -0.0858(4) 0.1930(4) 0.0341(11) Uani 1 1 d . . . . .
H46A H 0.192953 -0.140851 0.210268 0.051 Uiso 1 1 calc R U . . .
H46B H 0.051614 -0.123893 0.170229 0.051 Uiso 1 1 calc R U . . .
H46C H 0.140267 -0.027475 0.251035 0.051 Uiso 1 1 calc R U . . .
C101 C 0.5168(6) 0.6705(5) 0.3878(5) 0.0440(14) Uani 1 1 d . . . . .
H10D H 0.478046 0.591070 0.387882 0.053 Uiso 1 1 calc R U . . .
H10E H 0.580585 0.697198 0.446424 0.053 Uiso 1 1 calc R U . . .
Cl11 Cl 0.39364(19) 0.75281(15) 0.39425(16) 0.0652(5) Uani 1 1 d . . . . .
Cl12 Cl 0.59755(16) 0.67786(17) 0.28053(14) 0.0606(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(5) . ?
Ru1 C21 1.924(4) . ?
Ru1 O8 2.326(3) . ?
Ru1 Cl2 2.3315(11) . ?
Ru1 Cl1 2.3344(11) . ?
C1 C2 1.443(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.396(7) . ?
C2 C7 1.404(6) . ?
C3 C4 1.382(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.372(7) . ?
C6 H6 0.9500 . ?
C7 O8 1.377(5) . ?
O8 C9 1.466(5) . ?
C9 C11 1.509(7) . ?
C9 C10 1.505(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 N32 1.334(6) . ?
C21 C22 1.542(6) . ?
C22 C28 1.531(6) . ?
C22 C23 1.538(6) . ?
C22 C27 1.547(6) . ?
C23 C24 1.525(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.521(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.521(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.539(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.531(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N32 1.520(6) . ?
C29 C30 1.522(7) . ?
C29 C31 1.533(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
N32 C33 1.453(6) . ?
C33 C38 1.400(6) . ?
C33 C34 1.422(6) . ?
C34 C35 1.397(7) . ?
C34 C41 1.519(7) . ?
C35 C36 1.386(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.379(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.397(7) . ?
C37 H37 0.9500 . ?
C38 C44 1.526(7) . ?
C41 C43 1.530(7) . ?
C41 C42 1.528(7) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.530(7) . ?
C44 C46 1.529(7) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C101 Cl11 1.754(7) . ?
C101 Cl12 1.762(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 101.81(19) . . ?
C1 Ru1 O8 78.15(16) . . ?
C21 Ru1 O8 174.50(13) . . ?
C1 Ru1 Cl2 101.35(14) . . ?
C21 Ru1 Cl2 99.35(12) . . ?
O8 Ru1 Cl2 86.02(8) . . ?
C1 Ru1 Cl1 102.79(14) . . ?
C21 Ru1 Cl1 88.56(12) . . ?
O8 Ru1 Cl1 86.10(8) . . ?
Cl2 Ru1 Cl1 152.43(4) . . ?
C2 C1 Ru1 120.0(3) . . ?
C2 C1 H1 120.0 . . ?
Ru1 C1 H1 120.0 . . ?
C3 C2 C7 119.1(4) . . ?
C3 C2 C1 121.8(4) . . ?
C7 C2 C1 119.1(4) . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 121.3(5) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 119.0(5) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C7 O8 125.7(4) . . ?
C6 C7 C2 120.9(4) . . ?
O8 C7 C2 113.3(4) . . ?
C7 O8 C9 119.9(4) . . ?
C7 O8 Ru1 109.2(2) . . ?
C9 O8 Ru1 130.3(3) . . ?
O8 C9 C11 109.8(4) . . ?
O8 C9 C10 106.2(4) . . ?
C11 C9 C10 113.1(5) . . ?
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 . . ?
N32 C21 C22 107.8(3) . . ?
N32 C21 Ru1 133.5(3) . . ?
C22 C21 Ru1 117.7(3) . . ?
C28 C22 C21 102.5(3) . . ?
C28 C22 C23 113.4(4) . . ?
C21 C22 C23 111.7(3) . . ?
C28 C22 C27 111.9(4) . . ?
C21 C22 C27 109.6(3) . . ?
C23 C22 C27 107.8(4) . . ?
C24 C23 C22 112.3(4) . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C23 113.0(4) . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 C26 111.7(4) . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C27 111.1(4) . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 C22 112.3(4) . . ?
C26 C27 H27A 109.1 . . ?
C22 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
C22 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C22 106.5(4) . . ?
C29 C28 H28A 110.4 . . ?
C22 C28 H28A 110.4 . . ?
C29 C28 H28B 110.4 . . ?
C22 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
N32 C29 C30 110.7(4) . . ?
N32 C29 C28 100.8(3) . . ?
C30 C29 C28 110.8(4) . . ?
N32 C29 C31 111.5(4) . . ?
C30 C29 C31 108.6(4) . . ?
C28 C29 C31 114.3(4) . . ?
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 . . ?
C21 N32 C33 124.5(4) . . ?
C21 N32 C29 114.9(4) . . ?
C33 N32 C29 120.3(3) . . ?
C38 C33 C34 121.1(4) . . ?
C38 C33 N32 121.4(4) . . ?
C34 C33 N32 117.5(4) . . ?
C35 C34 C33 118.1(4) . . ?
C35 C34 C41 117.5(4) . . ?
C33 C34 C41 124.2(4) . . ?
C36 C35 C34 121.3(5) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C37 C36 C35 119.5(5) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 C38 122.1(5) . . ?
C36 C37 H37 118.9 . . ?
C38 C37 H37 118.9 . . ?
C37 C38 C33 117.9(4) . . ?
C37 C38 C44 116.3(4) . . ?
C33 C38 C44 125.7(4) . . ?
C34 C41 C43 113.0(4) . . ?
C34 C41 C42 110.0(4) . . ?
C43 C41 C42 109.6(4) . . ?
C34 C41 H41 108.0 . . ?
C43 C41 H41 108.0 . . ?
C42 C41 H41 108.0 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C38 111.8(4) . . ?
C45 C44 C46 109.6(4) . . ?
C38 C44 C46 110.6(4) . . ?
C45 C44 H44 108.2 . . ?
C38 C44 H44 108.2 . . ?
C46 C44 H44 108.2 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Cl11 C101 Cl12 111.2(4) . . ?
Cl11 C101 H10D 109.4 . . ?
Cl12 C101 H10D 109.4 . . ?
Cl11 C101 H10E 109.4 . . ?
Cl12 C101 H10E 109.4 . . ?
H10D C101 H10E 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
C21 Ru1 C1 C2 -170.7(3) . . . . ?
O8 Ru1 C1 C2 3.6(3) . . . . ?
Cl2 Ru1 C1 C2 87.1(3) . . . . ?
Cl1 Ru1 C1 C2 -79.5(3) . . . . ?
Ru1 C1 C2 C3 175.1(3) . . . . ?
Ru1 C1 C2 C7 -3.8(5) . . . . ?
C7 C2 C3 C4 0.2(7) . . . . ?
C1 C2 C3 C4 -178.7(4) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C3 C4 C5 C6 -0.1(8) . . . . ?
C4 C5 C6 C7 -0.2(8) . . . . ?
C5 C6 C7 O8 178.3(4) . . . . ?
C5 C6 C7 C2 0.5(7) . . . . ?
C3 C2 C7 C6 -0.4(6) . . . . ?
C1 C2 C7 C6 178.5(4) . . . . ?
C3 C2 C7 O8 -178.5(4) . . . . ?
C1 C2 C7 O8 0.4(6) . . . . ?
C6 C7 O8 C9 12.3(6) . . . . ?
C2 C7 O8 C9 -169.7(4) . . . . ?
C6 C7 O8 Ru1 -175.7(4) . . . . ?
C2 C7 O8 Ru1 2.3(4) . . . . ?
C7 O8 C9 C11 71.4(5) . . . . ?
Ru1 O8 C9 C11 -98.6(4) . . . . ?
C7 O8 C9 C10 -166.0(4) . . . . ?
Ru1 O8 C9 C10 23.9(5) . . . . ?
N32 C21 C22 C28 22.1(4) . . . . ?
Ru1 C21 C22 C28 -147.9(3) . . . . ?
N32 C21 C22 C23 143.8(4) . . . . ?
Ru1 C21 C22 C23 -26.2(4) . . . . ?
N32 C21 C22 C27 -96.8(4) . . . . ?
Ru1 C21 C22 C27 93.1(4) . . . . ?
C28 C22 C23 C24 -68.3(5) . . . . ?
C21 C22 C23 C24 176.5(4) . . . . ?
C27 C22 C23 C24 56.1(5) . . . . ?
C22 C23 C24 C25 -55.0(5) . . . . ?
C23 C24 C25 C26 52.1(6) . . . . ?
C24 C25 C26 C27 -52.5(6) . . . . ?
C25 C26 C27 C22 56.9(5) . . . . ?
C28 C22 C27 C26 67.7(5) . . . . ?
C21 C22 C27 C26 -179.3(4) . . . . ?
C23 C22 C27 C26 -57.6(5) . . . . ?
C21 C22 C28 C29 -27.6(4) . . . . ?
C23 C22 C28 C29 -148.2(4) . . . . ?
C27 C22 C28 C29 89.7(4) . . . . ?
C22 C28 C29 N32 22.8(4) . . . . ?
C22 C28 C29 C30 140.0(4) . . . . ?
C22 C28 C29 C31 -97.0(5) . . . . ?
C22 C21 N32 C33 165.2(4) . . . . ?
Ru1 C21 N32 C33 -27.0(6) . . . . ?
C22 C21 N32 C29 -8.2(5) . . . . ?
Ru1 C21 N32 C29 159.6(3) . . . . ?
C30 C29 N32 C21 -126.5(4) . . . . ?
C28 C29 N32 C21 -9.2(5) . . . . ?
C31 C29 N32 C21 112.5(5) . . . . ?
C30 C29 N32 C33 59.8(5) . . . . ?
C28 C29 N32 C33 177.1(4) . . . . ?
C31 C29 N32 C33 -61.2(6) . . . . ?
C21 N32 C33 C38 98.9(5) . . . . ?
C29 N32 C33 C38 -88.1(5) . . . . ?
C21 N32 C33 C34 -79.5(5) . . . . ?
C29 N32 C33 C34 93.6(5) . . . . ?
C38 C33 C34 C35 2.9(6) . . . . ?
N32 C33 C34 C35 -178.8(4) . . . . ?
C38 C33 C34 C41 -171.6(4) . . . . ?
N32 C33 C34 C41 6.8(6) . . . . ?
C33 C34 C35 C36 -1.0(7) . . . . ?
C41 C34 C35 C36 173.8(5) . . . . ?
C34 C35 C36 C37 -0.6(8) . . . . ?
C35 C36 C37 C38 0.4(8) . . . . ?
C36 C37 C38 C33 1.3(7) . . . . ?
C36 C37 C38 C44 -174.7(5) . . . . ?
C34 C33 C38 C37 -3.0(6) . . . . ?
N32 C33 C38 C37 178.7(4) . . . . ?
C34 C33 C38 C44 172.6(4) . . . . ?
N32 C33 C38 C44 -5.6(7) . . . . ?
C35 C34 C41 C43 57.0(6) . . . . ?
C33 C34 C41 C43 -128.6(5) . . . . ?
C35 C34 C41 C42 -65.9(5) . . . . ?
C33 C34 C41 C42 108.5(5) . . . . ?
C37 C38 C44 C45 -61.2(6) . . . . ?
C33 C38 C44 C45 123.1(5) . . . . ?
C37 C38 C44 C46 61.2(6) . . . . ?
C33 C38 C44 C46 -114.5(5) . . . . ?

#------------------------------------------------------------------------------#
#                                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_JM953
_database_code_depnum_ccdc_archive 'CCDC 2172113'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL' 'CDIFX ISCR CNRS Univ Rennes, France'
_audit_update_record             
;
2022-05-11 deposited with the CCDC.	2022-10-25 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 07 fevrier 2022                                          #
#------------------------------------------------------------------------------#


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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H45 Cl2 N O Ru S2'
_chemical_formula_sum            'C36 H45 Cl2 N O Ru S2'
_chemical_formula_weight         743.82
_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                   15.6535(12)
_cell_length_b                   12.8229(9)
_cell_length_c                   17.9202(15)
_cell_angle_alpha                90
_cell_angle_beta                 100.381(4)
_cell_angle_gamma                90
_cell_volume                     3538.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8832
_cell_measurement_theta_min      2.2486
_cell_measurement_theta_max      27.3832
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      -0.0180534
_diffrn_orient_matrix_UB_21      -0.0163201
_diffrn_orient_matrix_UB_31      -0.0602147
_diffrn_orient_matrix_UB_12      -0.0663770
_diffrn_orient_matrix_UB_22      -0.0298674
_diffrn_orient_matrix_UB_32      0.0279960
_diffrn_orient_matrix_UB_13      -0.0276901
_diffrn_orient_matrix_UB_23      0.0470353
_diffrn_orient_matrix_UB_33      -0.0154725


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

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1544
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.741
_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  0.678
_exptl_absorpt_correction_T_max  0.837

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

# Software                   : BIS 2014.5.0.0/23-May-2014 && APEX2_2014.11-0   #
# Number of scans            :        3                                        #
# Total number of frames     :      289                                        #
# Total length of scans      :   289.00 (deg.)                                 #
# Rotation speed             :   180.00 sec./deg.                              #
# Total exposition time      :     14 h  27.0 min.                             #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Omega  180.0  1.00    35.0    93   93.0  344.0  344.4  163.3  -30.9 150.0 #
#  2 Omega  180.0  1.00    35.0    93   93.0  344.0  342.2  243.6  -26.1 150.0 #
#  3 Omega  180.0  1.00    35.0   103  103.0   16.0   14.2  135.6  -46.5 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 CCD-LDI-APEX2
_diffrn_detector_area_resol_mean 8.33
_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           30.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0702
_diffrn_reflns_av_r_equivalents  0.0510
_diffrn_reflns_number            21424
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.646
_diffrn_reflns_theta_max         27.670
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.960
_reflns_number_total             7940
_reflns_number_gt                5366
_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, 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)+103.4325P] 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         7940
_refine_ls_number_parameters     398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1636
_refine_ls_R_factor_gt           0.1108
_refine_ls_wR_factor_ref         0.2770
_refine_ls_wR_factor_gt          0.2393
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         4.736
_refine_diff_density_min         -2.675
_refine_diff_density_rms         0.199

# start Validation Reply Form
_vrf_PLAT971_JM953               
;
PROBLEM: Check Calcd Resid. Dens.  0.92Ang From Ru1             4.93 eA-3
RESPONSE:
The crystal that has been selected for X-ray diffraction experiment
was extracted from an agglomerate of intertwinned crystals. Consequently,
the quality of the diffraction frames was not optimal (diffraction spots not
well defined, limited resolution, possible presence of undedected
twinning), leading to a medium quality structural refinement and presence
of unterpretable residuel electronic densities close to the metal
atom present in this unstable complex.
;
_vrf_PLAT971_2_JM953             
;
PROBLEM: Check Calcd Resid. Dens.  1.06Ang From Ru1             4.62 eA-3
RESPONSE:
The crystal that has been selected for X-ray diffraction experiment
was extracted from an agglomerate of intertwinned crystals. Consequently,
the quality of the diffraction frames was not optimal (diffraction spots not
well defined, limited resolution, possible presence of undedected
twinning), leading to a medium quality structural refinement and presence
of unterpretable residuel electronic densities close to the metal
atom present in this unstable complex.
;
_vrf_PLAT097_JM953               
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       4.74 eA-3
RESPONSE:
The crystal that has been selected for X-ray diffraction experiment
was extracted from an agglomerate of intertwinned crystals. Consequently,
the quality of the diffraction frames was not optimal (diffraction spots not
well defined, limited resolution, possible presence of undedected
twinning), leading to a medium quality structural refinement and presence
of unterpretable residuel electronic densities close to the metal
atom present in this unstable complex.
;
_vrf_PLAT972_JM953               
;
PROBLEM: Check Calcd Resid. Dens.  0.67Ang From Ru1            -2.71 eA-3
RESPONSE:
The crystal that has been selected for X-ray diffraction experiment
was extracted from an agglomerate of intertwinned crystals. Consequently,
the quality of the diffraction frames was not optimal (diffraction spots not
well defined, limited resolution, possible presence of undedected
twinning), leading to a medium quality structural refinement and presence
of unterpretable residuel electronic densities close to the metal
atom present in this unstable complex.
;
_vrf_PLAT973_JM953               
;
PROBLEM: Check Calcd Positive Resid. Density on       Ru1       1.75 eA-3
RESPONSE:
The crystal that has been selected for X-ray diffraction experiment
was extracted from an agglomerate of intertwinned crystals. Consequently,
the quality of the diffraction frames was not optimal (diffraction spots not
well defined, limited resolution, possible presence of undedected
twinning), leading to a medium quality structural refinement and presence
of unterpretable residuel electronic densities close to the metal
atom present in this unstable complex.
;
# end Validation Reply Form

#------------------------------------------------------------------------------#
#               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'
S S 0.1246 0.1234 '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
C1 C 0.8158(8) 0.4722(8) 0.8098(7) 0.047(3) Uani 1 1 d . . . . .
C2 C 0.8444(9) 0.5602(9) 0.8569(8) 0.058(4) Uani 1 1 d . . . . .
C3 C 0.8032(12) 0.6534(10) 0.8459(10) 0.072(5) Uani 1 1 d . . . . .
H3 H 0.824272 0.711138 0.877065 0.086 Uiso 1 1 calc R U . . .
C4 C 0.7303(11) 0.6650(9) 0.7894(9) 0.063(4) Uani 1 1 d . . . . .
H4 H 0.702461 0.730844 0.780522 0.076 Uiso 1 1 calc R U . . .
C5 C 0.6984(9) 0.5775(9) 0.7457(7) 0.050(3) Uani 1 1 d . . . . .
C6 C 0.7419(9) 0.4808(8) 0.7567(7) 0.046(3) Uani 1 1 d . . . . .
C11 C 0.7742(6) 0.2088(7) 0.6294(6) 0.030(2) Uani 1 1 d . . . . .
C12 C 0.8305(7) 0.2631(8) 0.5776(6) 0.037(2) Uani 1 1 d . . . . .
C13 C 0.9265(7) 0.2423(10) 0.6083(7) 0.046(3) Uani 1 1 d . . . . .
H13A H 0.936386 0.166996 0.613337 0.069 Uiso 1 1 calc R U . . .
H13B H 0.943065 0.275585 0.658032 0.069 Uiso 1 1 calc R U . . .
H13C H 0.961685 0.271134 0.573162 0.069 Uiso 1 1 calc R U . . .
C14 C 0.8201(8) 0.3844(8) 0.5745(7) 0.044(3) Uani 1 1 d . . . . .
H14A H 0.838079 0.413382 0.625465 0.066 Uiso 1 1 calc R U . . .
H14B H 0.759126 0.402186 0.555514 0.066 Uiso 1 1 calc R U . . .
H14C H 0.856405 0.413546 0.540446 0.066 Uiso 1 1 calc R U . . .
C15 C 0.8031(7) 0.2142(8) 0.4989(6) 0.041(3) Uani 1 1 d . . . . .
H15A H 0.803052 0.267041 0.458611 0.050 Uiso 1 1 calc R U . . .
H15B H 0.842829 0.156805 0.491114 0.050 Uiso 1 1 calc R U . . .
C16 C 0.7113(7) 0.1730(8) 0.4985(6) 0.036(2) Uani 1 1 d . . . . .
C17 C 0.6420(8) 0.2568(9) 0.4696(6) 0.046(3) Uani 1 1 d . . . . .
H17A H 0.583929 0.227225 0.467539 0.069 Uiso 1 1 calc R U . . .
H17B H 0.648641 0.279539 0.418714 0.069 Uiso 1 1 calc R U . . .
H17C H 0.649715 0.316608 0.504151 0.069 Uiso 1 1 calc R U . . .
C18 C 0.6886(9) 0.0760(10) 0.4497(7) 0.053(3) Uani 1 1 d . . . . .
H18A H 0.733548 0.022919 0.464171 0.079 Uiso 1 1 calc R U . . .
H18B H 0.685161 0.094178 0.396167 0.079 Uiso 1 1 calc R U . . .
H18C H 0.632412 0.048588 0.457555 0.079 Uiso 1 1 calc R U . . .
N19 N 0.7159(5) 0.1528(6) 0.5827(5) 0.0297(17) Uani 1 1 d . . . . .
C20 C 0.6618(6) 0.0729(7) 0.6106(5) 0.029(2) Uani 1 1 d . . . . .
C21 C 0.5783(7) 0.0953(8) 0.6249(6) 0.034(2) Uani 1 1 d . . . . .
C22 C 0.5341(7) 0.0136(8) 0.6554(6) 0.035(2) Uani 1 1 d . . . . .
H22 H 0.478224 0.026631 0.667114 0.042 Uiso 1 1 calc R U . . .
C23 C 0.5707(7) -0.0857(8) 0.6685(6) 0.039(3) Uani 1 1 d . . . . .
H23 H 0.540155 -0.139360 0.689166 0.047 Uiso 1 1 calc R U . . .
C24 C 0.6506(7) -0.1044(8) 0.6514(6) 0.037(2) Uani 1 1 d . . . . .
H24 H 0.674708 -0.172199 0.660153 0.044 Uiso 1 1 calc R U . . .
C25 C 0.6984(7) -0.0283(8) 0.6217(6) 0.032(2) Uani 1 1 d . . . . .
C26 C 0.5330(7) 0.1990(8) 0.6082(6) 0.039(2) Uani 1 1 d . . . . .
H26 H 0.575310 0.249990 0.593444 0.047 Uiso 1 1 calc R U . . .
C27 C 0.4976(7) 0.2435(9) 0.6759(6) 0.041(2) Uani 1 1 d . . . . .
H27A H 0.462748 0.190239 0.695815 0.061 Uiso 1 1 calc R U . . .
H27B H 0.461311 0.304447 0.659602 0.061 Uiso 1 1 calc R U . . .
H27C H 0.546151 0.264109 0.715712 0.061 Uiso 1 1 calc R U . . .
C28 C 0.4581(7) 0.1853(10) 0.5411(7) 0.050(3) Uani 1 1 d . . . . .
H28A H 0.478800 0.147601 0.500259 0.076 Uiso 1 1 calc R U . . .
H28B H 0.436163 0.253892 0.522675 0.076 Uiso 1 1 calc R U . . .
H28C H 0.411236 0.145484 0.557468 0.076 Uiso 1 1 calc R U . . .
C29 C 0.7878(7) -0.0587(7) 0.6053(6) 0.036(2) Uani 1 1 d . . . . .
H29 H 0.809597 0.000036 0.577162 0.043 Uiso 1 1 calc R U . . .
C30 C 0.7827(8) -0.1579(8) 0.5551(7) 0.046(3) Uani 1 1 d . . . . .
H30A H 0.759781 -0.215999 0.581012 0.068 Uiso 1 1 calc R U . . .
H30B H 0.840933 -0.175569 0.546073 0.068 Uiso 1 1 calc R U . . .
H30C H 0.744302 -0.144693 0.506500 0.068 Uiso 1 1 calc R U . . .
C31 C 0.8525(8) -0.0761(9) 0.6783(7) 0.050(3) Uani 1 1 d . . . . .
H31A H 0.857737 -0.012295 0.708863 0.076 Uiso 1 1 calc R U . . .
H31B H 0.909282 -0.094145 0.666149 0.076 Uiso 1 1 calc R U . . .
H31C H 0.832234 -0.133244 0.707030 0.076 Uiso 1 1 calc R U . . .
C41 C 0.7174(7) 0.1591(8) 0.7763(6) 0.034(2) Uani 1 1 d . . . . .
H41 H 0.657306 0.175031 0.762837 0.041 Uiso 1 1 calc R U . . .
C42 C 0.7438(6) 0.0716(7) 0.8252(5) 0.031(2) Uani 1 1 d . . . . .
C43 C 0.6842(8) 0.0108(8) 0.8559(6) 0.040(2) Uani 1 1 d . . . . .
H43 H 0.624021 0.025641 0.841772 0.048 Uiso 1 1 calc R U . . .
C44 C 0.7101(9) -0.0700(9) 0.9060(7) 0.051(3) Uani 1 1 d . . . . .
H44 H 0.668459 -0.109146 0.926768 0.061 Uiso 1 1 calc R U . . .
C45 C 0.7961(10) -0.0923(9) 0.9251(7) 0.056(4) Uani 1 1 d . . . . .
H45 H 0.814292 -0.147381 0.959831 0.067 Uiso 1 1 calc R U . . .
C46 C 0.8590(9) -0.0358(9) 0.8946(7) 0.052(3) Uani 1 1 d . . . . .
H46 H 0.918643 -0.054077 0.907419 0.063 Uiso 1 1 calc R U . . .
C47 C 0.8329(7) 0.0472(8) 0.8456(6) 0.038(2) Uani 1 1 d . . . . .
O48 O 0.8834(4) 0.1097(5) 0.8117(4) 0.0351(16) Uani 1 1 d . . . . .
C49 C 0.9796(8) 0.0917(13) 0.8352(8) 0.061(4) Uani 1 1 d . . . . .
H49 H 0.990743 0.014941 0.839383 0.073 Uiso 1 1 calc R U . . .
C50 C 1.0241(8) 0.1341(13) 0.7779(8) 0.067(4) Uani 1 1 d . . . . .
H50A H 1.001561 0.101260 0.728878 0.100 Uiso 1 1 calc R U . . .
H50B H 1.086466 0.120129 0.791950 0.100 Uiso 1 1 calc R U . . .
H50C H 1.014349 0.209518 0.773944 0.100 Uiso 1 1 calc R U . . .
C51 C 1.0075(7) 0.1416(12) 0.9138(7) 0.054(3) Uani 1 1 d . . . . .
H51A H 1.070392 0.134203 0.929926 0.081 Uiso 1 1 calc R U . . .
H51B H 0.977616 0.106731 0.950456 0.081 Uiso 1 1 calc R U . . .
H51C H 0.992110 0.215808 0.911168 0.081 Uiso 1 1 calc R U . . .
Cl1 Cl 0.9332(3) 0.5465(3) 0.9297(2) 0.0736(11) Uani 1 1 d . . . . .
Cl2 Cl 0.6070(3) 0.5913(3) 0.6760(2) 0.0696(11) Uani 1 1 d . . . . .
Ru1 Ru 0.79637(5) 0.24070(6) 0.73924(5) 0.0305(2) Uani 1 1 d . . . . .
S1 S 0.87778(19) 0.3564(2) 0.81968(16) 0.0414(7) Uani 1 1 d . . . . .
S2 S 0.69897(19) 0.3719(2) 0.70475(17) 0.0405(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
C1 C6 1.364(18) . ?
C1 C2 1.431(15) . ?
C1 S1 1.766(13) . ?
C2 C3 1.36(2) . ?
C2 Cl1 1.735(16) . ?
C3 C4 1.39(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.411(16) . ?
C5 Cl2 1.730(14) . ?
C6 S2 1.744(11) . ?
C11 N19 1.332(13) . ?
C11 C12 1.556(13) . ?
C11 Ru1 1.978(11) . ?
C12 C13 1.528(14) . ?
C12 C15 1.532(15) . ?
C12 C14 1.564(15) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.530(15) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N19 1.520(13) . ?
C16 C18 1.524(15) . ?
C16 C17 1.548(14) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N19 C20 1.472(12) . ?
C20 C21 1.405(14) . ?
C20 C25 1.418(13) . ?
C21 C22 1.418(14) . ?
C21 C26 1.512(14) . ?
C22 C23 1.398(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.362(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(14) . ?
C24 H24 0.9500 . ?
C25 C29 1.531(14) . ?
C26 C28 1.531(15) . ?
C26 C27 1.532(14) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.519(15) . ?
C29 C30 1.552(14) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C41 C42 1.437(14) . ?
C41 Ru1 1.833(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.402(14) . ?
C42 C47 1.411(15) . ?
C43 C44 1.384(15) . ?
C43 H43 0.9500 . ?
C44 C45 1.358(19) . ?
C44 H44 0.9500 . ?
C45 C46 1.410(19) . ?
C45 H45 0.9500 . ?
C46 C47 1.393(15) . ?
C46 H46 0.9500 . ?
C47 O48 1.346(13) . ?
O48 C49 1.507(14) . ?
O48 Ru1 2.392(7) . ?
C49 C50 1.446(19) . ?
C49 C51 1.538(18) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
Ru1 S2 2.280(3) . ?
Ru1 S1 2.289(3) . ?

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
C6 C1 C2 119.0(12) . . ?
C6 C1 S1 121.3(8) . . ?
C2 C1 S1 119.7(11) . . ?
C3 C2 C1 121.3(15) . . ?
C3 C2 Cl1 119.6(11) . . ?
C1 C2 Cl1 119.1(11) . . ?
C2 C3 C4 120.5(13) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 118.8(12) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 120.6(13) . . ?
C4 C5 Cl2 119.0(11) . . ?
C6 C5 Cl2 120.4(10) . . ?
C1 C6 C5 119.7(11) . . ?
C1 C6 S2 120.3(9) . . ?
C5 C6 S2 119.9(11) . . ?
N19 C11 C12 105.3(9) . . ?
N19 C11 Ru1 135.6(7) . . ?
C12 C11 Ru1 119.0(7) . . ?
C13 C12 C15 110.8(9) . . ?
C13 C12 C11 109.5(8) . . ?
C15 C12 C11 105.8(9) . . ?
C13 C12 C14 106.0(10) . . ?
C15 C12 C14 111.3(9) . . ?
C11 C12 C14 113.5(8) . . ?
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 . . ?
C16 C15 C12 104.7(8) . . ?
C16 C15 H15A 110.8 . . ?
C12 C15 H15A 110.8 . . ?
C16 C15 H15B 110.8 . . ?
C12 C15 H15B 110.8 . . ?
H15A C15 H15B 108.9 . . ?
N19 C16 C18 113.2(9) . . ?
N19 C16 C15 100.2(8) . . ?
C18 C16 C15 114.0(10) . . ?
N19 C16 C17 110.8(8) . . ?
C18 C16 C17 107.3(9) . . ?
C15 C16 C17 111.2(9) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 N19 C20 122.2(8) . . ?
C11 N19 C16 115.9(8) . . ?
C20 N19 C16 121.8(8) . . ?
C21 C20 C25 121.8(9) . . ?
C21 C20 N19 122.0(8) . . ?
C25 C20 N19 116.2(8) . . ?
C20 C21 C22 117.0(9) . . ?
C20 C21 C26 124.2(9) . . ?
C22 C21 C26 118.8(10) . . ?
C23 C22 C21 121.6(10) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C22 119.2(9) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 122.8(10) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 H24 118.6 . . ?
C24 C25 C20 117.5(9) . . ?
C24 C25 C29 117.9(9) . . ?
C20 C25 C29 124.5(9) . . ?
C21 C26 C28 108.7(9) . . ?
C21 C26 C27 113.3(9) . . ?
C28 C26 C27 109.3(9) . . ?
C21 C26 H26 108.5 . . ?
C28 C26 H26 108.5 . . ?
C27 C26 H26 108.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C25 111.3(9) . . ?
C31 C29 C30 109.6(9) . . ?
C25 C29 C30 111.5(9) . . ?
C31 C29 H29 108.1 . . ?
C25 C29 H29 108.1 . . ?
C30 C29 H29 108.1 . . ?
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 . . ?
C42 C41 Ru1 121.8(8) . . ?
C42 C41 H41 119.1 . . ?
Ru1 C41 H41 119.1 . . ?
C43 C42 C47 118.1(10) . . ?
C43 C42 C41 122.3(10) . . ?
C47 C42 C41 119.6(9) . . ?
C44 C43 C42 122.2(11) . . ?
C44 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
C45 C44 C43 118.8(12) . . ?
C45 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
C44 C45 C46 121.6(11) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 H45 119.2 . . ?
C47 C46 C45 119.4(12) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
O48 C47 C46 127.6(11) . . ?
O48 C47 C42 112.6(9) . . ?
C46 C47 C42 119.8(11) . . ?
C47 O48 C49 114.9(9) . . ?
C47 O48 Ru1 109.9(6) . . ?
C49 O48 Ru1 134.6(7) . . ?
C50 C49 O48 109.2(11) . . ?
C50 C49 C51 113.6(12) . . ?
O48 C49 C51 107.2(10) . . ?
C50 C49 H49 108.9 . . ?
O48 C49 H49 108.9 . . ?
C51 C49 H49 108.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C41 Ru1 C11 103.5(4) . . ?
C41 Ru1 S2 93.3(3) . . ?
C11 Ru1 S2 83.9(2) . . ?
C41 Ru1 S1 118.5(3) . . ?
C11 Ru1 S1 137.6(3) . . ?
S2 Ru1 S1 87.80(11) . . ?
C41 Ru1 O48 76.0(4) . . ?
C11 Ru1 O48 112.0(3) . . ?
S2 Ru1 O48 162.32(19) . . ?
S1 Ru1 O48 85.14(19) . . ?
C1 S1 Ru1 104.4(4) . . ?
C6 S2 Ru1 105.8(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
C6 C1 C2 C3 -4.9(18) . . . . ?
S1 C1 C2 C3 173.5(10) . . . . ?
C6 C1 C2 Cl1 174.7(9) . . . . ?
S1 C1 C2 Cl1 -6.9(14) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
Cl1 C2 C3 C4 -177.9(10) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C3 C4 C5 C6 -2.8(19) . . . . ?
C3 C4 C5 Cl2 179.3(10) . . . . ?
C2 C1 C6 C5 4.2(17) . . . . ?
S1 C1 C6 C5 -174.2(9) . . . . ?
C2 C1 C6 S2 -173.6(9) . . . . ?
S1 C1 C6 S2 8.0(14) . . . . ?
C4 C5 C6 C1 -0.5(17) . . . . ?
Cl2 C5 C6 C1 177.4(9) . . . . ?
C4 C5 C6 S2 177.4(9) . . . . ?
Cl2 C5 C6 S2 -4.8(14) . . . . ?
N19 C11 C12 C13 -128.2(9) . . . . ?
Ru1 C11 C12 C13 55.3(10) . . . . ?
N19 C11 C12 C15 -8.8(10) . . . . ?
Ru1 C11 C12 C15 174.7(6) . . . . ?
N19 C11 C12 C14 113.5(9) . . . . ?
Ru1 C11 C12 C14 -62.9(10) . . . . ?
C13 C12 C15 C16 142.1(9) . . . . ?
C11 C12 C15 C16 23.6(10) . . . . ?
C14 C12 C15 C16 -100.2(10) . . . . ?
C12 C15 C16 N19 -27.5(9) . . . . ?
C12 C15 C16 C18 -148.8(9) . . . . ?
C12 C15 C16 C17 89.7(10) . . . . ?
C12 C11 N19 C20 167.1(8) . . . . ?
Ru1 C11 N19 C20 -17.3(13) . . . . ?
C12 C11 N19 C16 -10.4(10) . . . . ?
Ru1 C11 N19 C16 165.2(7) . . . . ?
C18 C16 N19 C11 146.6(9) . . . . ?
C15 C16 N19 C11 24.8(10) . . . . ?
C17 C16 N19 C11 -92.7(10) . . . . ?
C18 C16 N19 C20 -30.8(12) . . . . ?
C15 C16 N19 C20 -152.6(8) . . . . ?
C17 C16 N19 C20 89.8(10) . . . . ?
C11 N19 C20 C21 93.7(11) . . . . ?
C16 N19 C20 C21 -89.0(11) . . . . ?
C11 N19 C20 C25 -86.7(11) . . . . ?
C16 N19 C20 C25 90.6(10) . . . . ?
C25 C20 C21 C22 3.7(14) . . . . ?
N19 C20 C21 C22 -176.8(8) . . . . ?
C25 C20 C21 C26 -174.9(9) . . . . ?
N19 C20 C21 C26 4.7(15) . . . . ?
C20 C21 C22 C23 -1.8(15) . . . . ?
C26 C21 C22 C23 176.8(9) . . . . ?
C21 C22 C23 C24 -0.2(16) . . . . ?
C22 C23 C24 C25 0.5(16) . . . . ?
C23 C24 C25 C20 1.2(15) . . . . ?
C23 C24 C25 C29 179.5(10) . . . . ?
C21 C20 C25 C24 -3.4(15) . . . . ?
N19 C20 C25 C24 177.0(8) . . . . ?
C21 C20 C25 C29 178.4(9) . . . . ?
N19 C20 C25 C29 -1.2(14) . . . . ?
C20 C21 C26 C28 109.3(11) . . . . ?
C22 C21 C26 C28 -69.2(13) . . . . ?
C20 C21 C26 C27 -129.1(11) . . . . ?
C22 C21 C26 C27 52.4(13) . . . . ?
C24 C25 C29 C31 -70.0(12) . . . . ?
C20 C25 C29 C31 108.2(11) . . . . ?
C24 C25 C29 C30 52.7(12) . . . . ?
C20 C25 C29 C30 -129.1(10) . . . . ?
Ru1 C41 C42 C43 177.8(7) . . . . ?
Ru1 C41 C42 C47 -0.1(13) . . . . ?
C47 C42 C43 C44 1.3(15) . . . . ?
C41 C42 C43 C44 -176.6(10) . . . . ?
C42 C43 C44 C45 -1.2(17) . . . . ?
C43 C44 C45 C46 -0.5(18) . . . . ?
C44 C45 C46 C47 2.0(18) . . . . ?
C45 C46 C47 O48 179.6(10) . . . . ?
C45 C46 C47 C42 -1.9(16) . . . . ?
C43 C42 C47 O48 179.0(9) . . . . ?
C41 C42 C47 O48 -3.0(13) . . . . ?
C43 C42 C47 C46 0.2(15) . . . . ?
C41 C42 C47 C46 178.2(9) . . . . ?
C46 C47 O48 C49 -5.1(15) . . . . ?
C42 C47 O48 C49 176.2(9) . . . . ?
C46 C47 O48 Ru1 -177.5(9) . . . . ?
C42 C47 O48 Ru1 3.9(10) . . . . ?
C47 O48 C49 C50 159.6(11) . . . . ?
Ru1 O48 C49 C50 -30.4(16) . . . . ?
C47 O48 C49 C51 -76.8(13) . . . . ?
Ru1 O48 C49 C51 93.1(12) . . . . ?
C42 C41 Ru1 C11 111.4(8) . . . . ?
C42 C41 Ru1 S2 -164.0(7) . . . . ?
C42 C41 Ru1 S1 -74.8(8) . . . . ?
C42 C41 Ru1 O48 1.7(7) . . . . ?
C6 C1 S1 Ru1 -6.4(10) . . . . ?
C2 C1 S1 Ru1 175.2(8) . . . . ?
C1 C6 S2 Ru1 -5.0(10) . . . . ?
C5 C6 S2 Ru1 177.2(8) . . . . ?

#------------------------------------------------------------------------------#
#                                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_JM3542
_database_code_depnum_ccdc_archive 'CCDC 2164941'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2022-04-06 deposited with the CCDC.	2022-10-25 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 11 fevrier 2020                                          #
#------------------------------------------------------------------------------#


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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C35 H44 Cl2 N2 O3 Ru'
_chemical_formula_sum            'C35 H44 Cl2 N2 O3 Ru'
_chemical_formula_weight         712.69
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

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

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

_cell_length_a                   8.7486(6)
_cell_length_b                   19.3141(12)
_cell_length_c                   43.739(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7390.7(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.3282
_cell_measurement_theta_max      27.6158
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      -0.0571118
_diffrn_orient_matrix_UB_21      0.0913655
_diffrn_orient_matrix_UB_31      0.0381576
_diffrn_orient_matrix_UB_12      -0.0119883
_diffrn_orient_matrix_UB_22      0.0128463
_diffrn_orient_matrix_UB_32      -0.0487028
_diffrn_orient_matrix_UB_13      -0.0190837
_diffrn_orient_matrix_UB_23      -0.0125125
_diffrn_orient_matrix_UB_33      0.0013971


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

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2960
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.602
_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  0.735
_exptl_absorpt_correction_T_max  0.970

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

# Software                   : BIS V6.2.1/2016-03-01                           #
# Number of scans            :        3                                        #
# Total number of frames [*] :      564                                        #
# Total length of scans  [*] :   282.00 (deg.)                                 #
# Rotation speed         [*] :    40.00 sec./deg.                              #
# Total exposition time  [*] :      3 h   8.0 min.                             #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
# Measurement mode           : shutterless mode                                #
#                                                                              #
#   Scan   Time(s)  Width  DX (mm)  Frames  Theta  Omega    Phi    Chi   T(K)  #
#..............................................................................#
#                                                                              #
#  1 Omega    20.0   0.50     50.0     246  12.11 257.47 192.41  43.05 150.00  #
#  2 Phi      20.0   0.50     50.0     318  11.01 265.68   0.51  23.00 150.00  #
#  3 Fast      4.0   1.00     50.0     180   0.00 360.00   0.00  54.74 150.00  #
#                                                                              #
#..............................................................................#

_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           1.0
_diffrn_source_voltage           50.0
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.1052
_diffrn_reflns_av_r_equivalents  0.0749
_diffrn_reflns_number            52972
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_theta_min         2.109
_diffrn_reflns_theta_max         27.654
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.984
_reflns_number_total             16456
_reflns_number_gt                12661
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.752
_reflns_Friedel_fraction_max     0.914
_reflns_Friedel_fraction_full    0.957

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

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

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 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, 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)+(0.0200P)²+70.8688P] 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         16456
_refine_ls_number_parameters     781
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0768
_refine_ls_wR_factor_ref         0.1668
_refine_ls_wR_factor_gt          0.1562
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.124
_refine_diff_density_min         -1.846
_refine_diff_density_rms         0.157
_refine_ls_abs_structure_details 
;
Flack x determined using 4202 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(2)

#------------------------------------------------------------------------------#
#               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 0.16324(8) 0.70003(5) 0.38091(2) 0.01348(19) Uani 1 1 d . . . . .
Cl1 Cl 0.3696(3) 0.62741(15) 0.37142(6) 0.0188(6) Uani 1 1 d . . . . .
Cl2 Cl -0.0763(3) 0.74728(15) 0.37009(7) 0.0235(7) Uani 1 1 d . . . . .
C1 C 0.1546(12) 0.6894(6) 0.4227(2) 0.016(2) Uani 1 1 d . . . . .
H1 H 0.189615 0.725367 0.435717 0.019 Uiso 1 1 calc R U . . .
C2 C 0.0936(12) 0.6254(6) 0.4357(2) 0.0162(16) Uani 1 1 d . U . . .
C3 C 0.1011(12) 0.6122(6) 0.4666(3) 0.0177(16) Uani 1 1 d . U . . .
H3 H 0.148882 0.643944 0.480192 0.021 Uiso 1 1 calc R U . . .
C4 C 0.0366(14) 0.5510(6) 0.4775(3) 0.0201(17) Uani 1 1 d . U . . .
C5 C -0.0320(13) 0.5045(6) 0.4582(3) 0.0205(17) Uani 1 1 d . U . . .
H5 H -0.077855 0.464021 0.466385 0.025 Uiso 1 1 calc R U . . .
C6 C -0.0357(13) 0.5155(6) 0.4272(3) 0.0190(17) Uani 1 1 d . U . . .
H6 H -0.078506 0.482019 0.413759 0.023 Uiso 1 1 calc R U . . .
C7 C 0.0249(13) 0.5771(6) 0.4159(3) 0.0178(17) Uani 1 1 d . U . . .
O8 O 0.0285(8) 0.5960(4) 0.38586(16) 0.0175(17) Uani 1 1 d . . . . .
C9 C -0.0514(13) 0.5538(7) 0.3629(3) 0.021(3) Uani 1 1 d . . . . .
H9 H -0.025740 0.503891 0.366244 0.025 Uiso 1 1 calc R U . . .
C10 C 0.0077(15) 0.5759(7) 0.3325(3) 0.027(3) Uani 1 1 d . . . . .
H10A H -0.017230 0.624740 0.329070 0.040 Uiso 1 1 calc R U . . .
H10B H -0.039721 0.547659 0.316423 0.040 Uiso 1 1 calc R U . . .
H10C H 0.118840 0.569722 0.331848 0.040 Uiso 1 1 calc R U . . .
C11 C -0.2228(13) 0.5635(6) 0.3660(3) 0.025(3) Uani 1 1 d . . . . .
H11A H -0.256546 0.545687 0.385861 0.038 Uiso 1 1 calc R U . . .
H11B H -0.274948 0.538252 0.349607 0.038 Uiso 1 1 calc R U . . .
H11C H -0.247563 0.612882 0.364529 0.038 Uiso 1 1 calc R U . . .
N12 N 0.0372(13) 0.5399(6) 0.5105(2) 0.027(2) Uani 1 1 d . . . . .
O13 O -0.0433(14) 0.4926(6) 0.5200(2) 0.053(3) Uani 1 1 d . . . . .
O14 O 0.1163(11) 0.5753(5) 0.52698(18) 0.033(2) Uani 1 1 d . . . . .
C21 C 0.2810(10) 0.7860(5) 0.3777(2) 0.0145(14) Uani 1 1 d . . . . .
N22 N 0.3628(11) 0.8226(5) 0.39637(19) 0.015(2) Uani 1 1 d . . . . .
C23 C 0.4548(12) 0.8811(6) 0.3818(3) 0.0209(15) Uani 1 1 d . . . . .
C24 C 0.6215(14) 0.8754(7) 0.3919(3) 0.027(3) Uani 1 1 d . . . . .
H24A H 0.666128 0.832814 0.383613 0.040 Uiso 1 1 calc R U . . .
H24B H 0.626365 0.874118 0.414318 0.040 Uiso 1 1 calc R U . . .
H24C H 0.678900 0.915451 0.384399 0.040 Uiso 1 1 calc R U . . .
C25 C 0.3943(16) 0.9527(6) 0.3911(3) 0.029(3) Uani 1 1 d . . . . .
H25A H 0.453166 0.988721 0.380581 0.043 Uiso 1 1 calc R U . . .
H25B H 0.404743 0.958538 0.413250 0.043 Uiso 1 1 calc R U . . .
H25C H 0.286288 0.956574 0.385383 0.043 Uiso 1 1 calc R U . . .
C26 C 0.4415(14) 0.8639(6) 0.3478(3) 0.023(3) Uani 1 1 d . . . . .
H26A H 0.533353 0.838679 0.340725 0.027 Uiso 1 1 calc R U . . .
H26B H 0.430314 0.906723 0.335600 0.027 Uiso 1 1 calc R U . . .
C27 C 0.2972(14) 0.8179(6) 0.3448(3) 0.024(3) Uani 1 1 d . . . . .
C28 C 0.1580(15) 0.8656(6) 0.3388(3) 0.030(3) Uani 1 1 d . . . . .
H28A H 0.157374 0.903396 0.353690 0.045 Uiso 1 1 calc R U . . .
H28B H 0.063472 0.838685 0.340674 0.045 Uiso 1 1 calc R U . . .
H28C H 0.165079 0.884800 0.318069 0.045 Uiso 1 1 calc R U . . .
C29 C 0.3102(15) 0.7619(6) 0.3202(2) 0.026(3) Uani 1 1 d . . . . .
C30 C 0.4486(15) 0.7262(7) 0.3158(2) 0.030(3) Uani 1 1 d . . . . .
H30 H 0.535341 0.738337 0.327729 0.036 Uiso 1 1 calc R U . . .
C31 C 0.4604(17) 0.6742(7) 0.2945(3) 0.036(3) Uani 1 1 d . . . . .
C32 C 0.3339(19) 0.6559(7) 0.2774(3) 0.045(4) Uani 1 1 d . . . . .
H32 H 0.343501 0.620074 0.262610 0.054 Uiso 1 1 calc R U . . .
C33 C 0.1959(18) 0.6876(7) 0.2810(3) 0.042(4) Uani 1 1 d . . . . .
C34 C 0.1828(17) 0.7418(7) 0.3031(3) 0.033(3) Uani 1 1 d . . . . .
H34 H 0.087261 0.764124 0.306153 0.040 Uiso 1 1 calc R U . . .
C35 C 0.612(2) 0.6348(9) 0.2902(3) 0.057(4) Uani 1 1 d . . . . .
H35A H 0.605081 0.589626 0.300361 0.085 Uiso 1 1 calc R U . . .
H35B H 0.695624 0.661578 0.299245 0.085 Uiso 1 1 calc R U . . .
H35C H 0.631139 0.628063 0.268370 0.085 Uiso 1 1 calc R U . . .
C36 C 0.0592(19) 0.6705(9) 0.2621(3) 0.050(4) Uani 1 1 d . . . . .
H36A H 0.073245 0.688748 0.241357 0.075 Uiso 1 1 calc R U . . .
H36B H -0.031900 0.691413 0.271273 0.075 Uiso 1 1 calc R U . . .
H36C H 0.046555 0.620146 0.261169 0.075 Uiso 1 1 calc R U . . .
C37 C 0.3617(11) 0.8161(5) 0.4291(2) 0.011(2) Uani 1 1 d . . . . .
C38 C 0.4707(13) 0.7720(6) 0.4434(3) 0.018(3) Uani 1 1 d . . . . .
C39 C 0.4612(13) 0.7668(7) 0.4746(3) 0.024(3) Uani 1 1 d . . . . .
H39 H 0.530462 0.737003 0.484941 0.029 Uiso 1 1 calc R U . . .
C40 C 0.3544(13) 0.8032(7) 0.4918(3) 0.023(3) Uani 1 1 d . . . . .
H40 H 0.355485 0.800336 0.513456 0.028 Uiso 1 1 calc R U . . .
C41 C 0.2471(13) 0.8435(6) 0.4772(3) 0.019(3) Uani 1 1 d . . . . .
H41 H 0.172640 0.867456 0.488962 0.023 Uiso 1 1 calc R U . . .
C42 C 0.2463(12) 0.8495(6) 0.4461(3) 0.015(2) Uani 1 1 d . . . . .
C43 C 0.5870(13) 0.7305(6) 0.4268(3) 0.020(3) Uani 1 1 d . . . . .
H43A H 0.688386 0.752237 0.429766 0.024 Uiso 1 1 calc R U . . .
H43B H 0.563470 0.731805 0.404685 0.024 Uiso 1 1 calc R U . . .
C44 C 0.5960(17) 0.6561(7) 0.4368(3) 0.031(3) Uani 1 1 d . . . . .
H44A H 0.628005 0.653976 0.458287 0.046 Uiso 1 1 calc R U . . .
H44B H 0.670566 0.631446 0.424122 0.046 Uiso 1 1 calc R U . . .
H44C H 0.495441 0.634326 0.434615 0.046 Uiso 1 1 calc R U . . .
C45 C 0.1153(13) 0.8896(7) 0.4316(3) 0.023(3) Uani 1 1 d . . . . .
H45A H 0.126090 0.888645 0.409030 0.028 Uiso 1 1 calc R U . . .
H45B H 0.119566 0.938512 0.438278 0.028 Uiso 1 1 calc R U . . .
C46 C -0.0402(15) 0.8582(8) 0.4406(3) 0.034(3) Uani 1 1 d . . . . .
H46A H -0.048764 0.811350 0.432145 0.052 Uiso 1 1 calc R U . . .
H46B H -0.122868 0.887100 0.432533 0.052 Uiso 1 1 calc R U . . .
H46C H -0.047897 0.856032 0.462957 0.052 Uiso 1 1 calc R U . . .
Ru2 Ru 0.68398(8) 0.29868(5) 0.37877(2) 0.01310(19) Uani 1 1 d . . . . .
Cl11 Cl 0.8716(3) 0.37756(15) 0.36375(6) 0.0213(6) Uani 1 1 d . . . . .
Cl12 Cl 0.4538(3) 0.23954(14) 0.37459(6) 0.0196(6) Uani 1 1 d . . . . .
C51 C 0.6862(12) 0.3171(6) 0.4201(2) 0.018(3) Uani 1 1 d . . . . .
H51 H 0.739577 0.287212 0.433708 0.022 Uiso 1 1 calc R U . . .
C52 C 0.6073(12) 0.3764(6) 0.4318(2) 0.013(2) Uani 1 1 d . . . . .
C53 C 0.6103(13) 0.3936(6) 0.4629(2) 0.017(2) Uani 1 1 d . . . . .
H53 H 0.668115 0.366427 0.476807 0.021 Uiso 1 1 calc R U . . .
C54 C 0.5293(14) 0.4499(6) 0.4731(2) 0.020(2) Uani 1 1 d . . . . .
C55 C 0.4462(13) 0.4911(6) 0.4538(3) 0.023(3) Uani 1 1 d . . . . .
H55 H 0.391742 0.529807 0.461629 0.028 Uiso 1 1 calc R U . . .
C56 C 0.4416(13) 0.4764(6) 0.4227(3) 0.018(2) Uani 1 1 d . . . . .
H56 H 0.384782 0.504676 0.409065 0.021 Uiso 1 1 calc R U . . .
C57 C 0.5233(12) 0.4184(6) 0.4120(2) 0.014(2) Uani 1 1 d . . . . .
O58 O 0.5281(8) 0.3985(4) 0.38242(17) 0.0170(16) Uani 1 1 d . . . . .
C59 C 0.4406(13) 0.4362(6) 0.3589(2) 0.016(2) Uani 1 1 d . . . . .
H59 H 0.452792 0.487253 0.361878 0.020 Uiso 1 1 calc R U . . .
C60 C 0.2736(13) 0.4168(6) 0.3611(3) 0.023(3) Uani 1 1 d . . . . .
H60A H 0.262963 0.366410 0.359352 0.034 Uiso 1 1 calc R U . . .
H60B H 0.216860 0.439143 0.344448 0.034 Uiso 1 1 calc R U . . .
H60C H 0.232608 0.432167 0.380770 0.034 Uiso 1 1 calc R U . . .
C61 C 0.5070(16) 0.4151(7) 0.3281(3) 0.029(3) Uani 1 1 d . . . . .
H61A H 0.617829 0.422464 0.328229 0.044 Uiso 1 1 calc R U . . .
H61B H 0.460622 0.443128 0.311898 0.044 Uiso 1 1 calc R U . . .
H61C H 0.485308 0.366026 0.324354 0.044 Uiso 1 1 calc R U . . .
N62 N 0.5284(14) 0.4659(6) 0.5060(2) 0.029(3) Uani 1 1 d . . . . .
O63 O 0.4366(13) 0.5090(6) 0.5158(2) 0.052(3) Uani 1 1 d . . . . .
O64 O 0.6160(12) 0.4336(5) 0.5226(2) 0.037(2) Uani 1 1 d . . . . .
C71 C 0.8136(11) 0.2169(5) 0.3755(2) 0.0145(14) Uani 1 1 d . . . . .
N72 N 0.8641(10) 0.1711(5) 0.3966(2) 0.0134(19) Uani 1 1 d . . . . .
C73 C 0.9413(12) 0.1077(6) 0.3845(3) 0.0209(15) Uani 1 1 d . . . . .
C74 C 1.1134(13) 0.1077(6) 0.3916(3) 0.025(3) Uani 1 1 d . . . . .
H74A H 1.157750 0.152285 0.385633 0.038 Uiso 1 1 calc R U . . .
H74B H 1.163433 0.070389 0.380191 0.038 Uiso 1 1 calc R U . . .
H74C H 1.128849 0.100432 0.413579 0.038 Uiso 1 1 calc R U . . .
C75 C 0.8761(16) 0.0418(6) 0.3976(3) 0.031(3) Uani 1 1 d . . . . .
H75A H 0.881169 0.043561 0.419986 0.046 Uiso 1 1 calc R U . . .
H75B H 0.935332 0.002131 0.390210 0.046 Uiso 1 1 calc R U . . .
H75C H 0.769324 0.036862 0.391186 0.046 Uiso 1 1 calc R U . . .
C76 C 0.9051(14) 0.1138(6) 0.3498(3) 0.025(3) Uani 1 1 d . . . . .
H76A H 0.818349 0.083339 0.344314 0.030 Uiso 1 1 calc R U . . .
H76B H 0.995110 0.100249 0.337499 0.030 Uiso 1 1 calc R U . . .
C77 C 0.8635(13) 0.1908(7) 0.3440(2) 0.025(3) Uani 1 1 d . . . . .
C78 C 1.0092(13) 0.2299(6) 0.3343(3) 0.028(3) Uani 1 1 d . . . . .
H78A H 0.989270 0.279840 0.334438 0.042 Uiso 1 1 calc R U . . .
H78B H 1.039200 0.215411 0.313713 0.042 Uiso 1 1 calc R U . . .
H78C H 1.091913 0.219343 0.348706 0.042 Uiso 1 1 calc R U . . .
C79 C 0.7333(13) 0.2019(8) 0.3212(2) 0.029(3) Uani 1 1 d . . . . .
C80 C 0.6102(15) 0.1552(8) 0.3200(3) 0.040(4) Uani 1 1 d . . . . .
H80 H 0.612426 0.114670 0.332355 0.048 Uiso 1 1 calc R U . . .
C81 C 0.4854(17) 0.1673(9) 0.3012(3) 0.049(4) Uani 1 1 d . . . . .
C82 C 0.4881(18) 0.2258(9) 0.2824(3) 0.052(5) Uani 1 1 d . . . . .
H82 H 0.403411 0.234860 0.269399 0.062 Uiso 1 1 calc R U . . .
C83 C 0.6117(19) 0.2711(8) 0.2822(3) 0.045(4) Uani 1 1 d . . . . .
C84 C 0.7295(17) 0.2585(8) 0.3018(3) 0.035(3) Uani 1 1 d . . . . .
H84 H 0.812863 0.290015 0.302255 0.042 Uiso 1 1 calc R U . . .
C85 C 0.3521(18) 0.1189(11) 0.3007(3) 0.071(6) Uani 1 1 d . . . . .
H85A H 0.303301 0.118398 0.320885 0.107 Uiso 1 1 calc R U . . .
H85B H 0.387515 0.072131 0.295635 0.107 Uiso 1 1 calc R U . . .
H85C H 0.278180 0.134328 0.285333 0.107 Uiso 1 1 calc R U . . .
C86 C 0.616(2) 0.3348(10) 0.2603(3) 0.071(6) Uani 1 1 d . . . . .
H86A H 0.513895 0.355629 0.259219 0.107 Uiso 1 1 calc R U . . .
H86B H 0.647591 0.319795 0.239900 0.107 Uiso 1 1 calc R U . . .
H86C H 0.688800 0.369013 0.268156 0.107 Uiso 1 1 calc R U . . .
C87 C 0.8603(12) 0.1806(6) 0.4296(2) 0.017(3) Uani 1 1 d . . . . .
C88 C 0.7404(13) 0.1522(6) 0.4460(3) 0.019(3) Uani 1 1 d . . . . .
C89 C 0.7480(14) 0.1581(7) 0.4784(3) 0.024(3) Uani 1 1 d . . . . .
H89 H 0.671718 0.136605 0.490646 0.029 Uiso 1 1 calc R U . . .
C90 C 0.8646(13) 0.1946(7) 0.4924(3) 0.026(3) Uani 1 1 d . . . . .
H90 H 0.867005 0.198831 0.514081 0.031 Uiso 1 1 calc R U . . .
C91 C 0.9767(14) 0.2247(7) 0.4751(3) 0.026(3) Uani 1 1 d . . . . .
H91 H 1.056226 0.249649 0.484924 0.032 Uiso 1 1 calc R U . . .
C92 C 0.9769(13) 0.2196(6) 0.4434(2) 0.015(2) Uani 1 1 d . . . . .
C93 C 0.6014(14) 0.1200(7) 0.4322(3) 0.025(3) Uani 1 1 d . . . . .
H93A H 0.603621 0.069466 0.436113 0.030 Uiso 1 1 calc R U . . .
H93B H 0.603520 0.127042 0.409819 0.030 Uiso 1 1 calc R U . . .
C94 C 0.4528(13) 0.1498(8) 0.4450(3) 0.029(3) Uani 1 1 d . . . . .
H94A H 0.445733 0.139364 0.466874 0.043 Uiso 1 1 calc R U . . .
H94B H 0.365689 0.129076 0.434290 0.043 Uiso 1 1 calc R U . . .
H94C H 0.451755 0.200073 0.442003 0.043 Uiso 1 1 calc R U . . .
C95 C 1.0988(14) 0.2583(6) 0.4250(3) 0.023(3) Uani 1 1 d . . . . .
H95A H 1.199767 0.236822 0.428818 0.028 Uiso 1 1 calc R U . . .
H95B H 1.075879 0.253951 0.402968 0.028 Uiso 1 1 calc R U . . .
C96 C 1.1061(18) 0.3353(7) 0.4336(3) 0.033(3) Uani 1 1 d . . . . .
H96A H 1.011494 0.358201 0.427180 0.050 Uiso 1 1 calc R U . . .
H96B H 1.193336 0.356876 0.423249 0.050 Uiso 1 1 calc R U . . .
H96C H 1.118293 0.339854 0.455759 0.050 Uiso 1 1 calc R U . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 1.840(10) . ?
Ru1 C21 1.960(10) . ?
Ru1 Cl1 2.324(3) . ?
Ru1 Cl2 2.334(3) . ?
Ru1 O8 2.340(7) . ?
C1 C2 1.463(15) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(15) . ?
C2 C7 1.408(16) . ?
C3 C4 1.393(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(17) . ?
C4 N12 1.461(15) . ?
C5 C6 1.373(16) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(17) . ?
C6 H6 0.9500 . ?
C7 O8 1.364(13) . ?
O8 C9 1.470(14) . ?
C9 C10 1.491(16) . ?
C9 C11 1.517(16) . ?
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 . ?
N12 O14 1.209(13) . ?
N12 O13 1.226(14) . ?
C21 N22 1.295(13) . ?
C21 C27 1.570(15) . ?
N22 C37 1.435(13) . ?
N22 C23 1.528(14) . ?
C23 C25 1.535(16) . ?
C23 C26 1.526(16) . ?
C23 C24 1.529(16) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.550(16) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C29 1.530(16) . ?
C27 C28 1.549(17) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.398(18) . ?
C29 C30 1.406(18) . ?
C30 C31 1.373(18) . ?
C30 H30 0.9500 . ?
C31 C32 1.38(2) . ?
C31 C35 1.54(2) . ?
C32 C33 1.36(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.428(18) . ?
C33 C36 1.49(2) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.410(15) . ?
C37 C38 1.424(15) . ?
C38 C39 1.373(16) . ?
C38 C43 1.485(17) . ?
C39 C40 1.390(17) . ?
C39 H39 0.9500 . ?
C40 C41 1.375(17) . ?
C40 H40 0.9500 . ?
C41 C42 1.368(16) . ?
C41 H41 0.9500 . ?
C42 C45 1.522(16) . ?
C43 C44 1.504(17) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.542(18) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
Ru2 C51 1.844(10) . ?
Ru2 C71 1.950(10) . ?
Ru2 Cl12 2.322(3) . ?
Ru2 Cl11 2.334(3) . ?
Ru2 O58 2.368(7) . ?
C51 C52 1.432(15) . ?
C51 H51 0.9500 . ?
C52 C57 1.395(15) . ?
C52 C53 1.401(15) . ?
C53 C54 1.373(16) . ?
C53 H53 0.9500 . ?
C54 C55 1.371(16) . ?
C54 N62 1.472(14) . ?
C55 C56 1.389(16) . ?
C55 H55 0.9500 . ?
C56 C57 1.409(16) . ?
C56 H56 0.9500 . ?
C57 O58 1.349(12) . ?
O58 C59 1.475(13) . ?
C59 C60 1.512(15) . ?
C59 C61 1.522(16) . ?
C59 H59 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
N62 O64 1.224(14) . ?
N62 O63 1.234(14) . ?
C71 N72 1.352(13) . ?
C71 C77 1.532(14) . ?
N72 C87 1.458(14) . ?
N72 C73 1.495(14) . ?
C73 C75 1.508(16) . ?
C73 C74 1.538(16) . ?
C73 C76 1.553(16) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.553(17) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C79 1.529(15) . ?
C77 C78 1.540(17) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C84 1.381(19) . ?
C79 C80 1.407(19) . ?
C80 C81 1.388(19) . ?
C80 H80 0.9500 . ?
C81 C82 1.40(2) . ?
C81 C85 1.50(2) . ?
C82 C83 1.39(2) . ?
C82 H82 0.9500 . ?
C83 C84 1.364(19) . ?
C83 C86 1.56(2) . ?
C84 H84 0.9500 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.382(16) . ?
C87 C92 1.404(16) . ?
C88 C89 1.425(17) . ?
C88 C93 1.494(16) . ?
C89 C90 1.383(18) . ?
C89 H89 0.9500 . ?
C90 C91 1.370(18) . ?
C90 H90 0.9500 . ?
C91 C92 1.388(16) . ?
C91 H91 0.9500 . ?
C92 C95 1.530(16) . ?
C93 C94 1.527(17) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.533(17) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 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 Ru1 C21 100.8(5) . . ?
C1 Ru1 Cl1 98.1(3) . . ?
C21 Ru1 Cl1 95.2(3) . . ?
C1 Ru1 Cl2 102.0(3) . . ?
C21 Ru1 Cl2 97.2(3) . . ?
Cl1 Ru1 Cl2 153.83(10) . . ?
C1 Ru1 O8 78.0(4) . . ?
C21 Ru1 O8 178.2(4) . . ?
Cl1 Ru1 O8 83.7(2) . . ?
Cl2 Ru1 O8 84.4(2) . . ?
C2 C1 Ru1 119.8(8) . . ?
C2 C1 H1 120.1 . . ?
Ru1 C1 H1 120.1 . . ?
C3 C2 C7 120.2(11) . . ?
C3 C2 C1 121.5(10) . . ?
C7 C2 C1 118.3(10) . . ?
C2 C3 C4 118.2(11) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 121.5(11) . . ?
C5 C4 N12 121.0(11) . . ?
C3 C4 N12 117.4(10) . . ?
C4 C5 C6 121.2(11) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C7 118.2(11) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
O8 C7 C6 125.3(10) . . ?
O8 C7 C2 114.0(10) . . ?
C6 C7 C2 120.7(10) . . ?
C7 O8 C9 119.9(9) . . ?
C7 O8 Ru1 109.3(6) . . ?
C9 O8 Ru1 130.7(7) . . ?
O8 C9 C10 106.6(10) . . ?
O8 C9 C11 109.9(10) . . ?
C10 C9 C11 112.7(11) . . ?
O8 C9 H9 109.2 . . ?
C10 C9 H9 109.2 . . ?
C11 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 . . ?
O14 N12 O13 123.3(11) . . ?
O14 N12 C4 120.5(10) . . ?
O13 N12 C4 116.2(11) . . ?
N22 C21 C27 108.3(9) . . ?
N22 C21 Ru1 135.0(8) . . ?
C27 C21 Ru1 116.4(7) . . ?
C21 N22 C37 125.2(9) . . ?
C21 N22 C23 115.5(9) . . ?
C37 N22 C23 119.0(9) . . ?
C25 C23 C26 115.3(10) . . ?
C25 C23 N22 112.0(9) . . ?
C26 C23 N22 101.8(8) . . ?
C25 C23 C24 108.5(10) . . ?
C26 C23 C24 109.8(10) . . ?
N22 C23 C24 109.1(9) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 C27 105.7(9) . . ?
C23 C26 H26A 110.6 . . ?
C27 C26 H26A 110.6 . . ?
C23 C26 H26B 110.6 . . ?
C27 C26 H26B 110.6 . . ?
H26A C26 H26B 108.7 . . ?
C29 C27 C26 113.9(10) . . ?
C29 C27 C28 111.0(10) . . ?
C26 C27 C28 108.3(9) . . ?
C29 C27 C21 112.0(9) . . ?
C26 C27 C21 102.7(9) . . ?
C28 C27 C21 108.6(9) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 118.5(12) . . ?
C34 C29 C27 120.9(12) . . ?
C30 C29 C27 120.4(11) . . ?
C31 C30 C29 121.0(12) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 119.7(13) . . ?
C30 C31 C35 120.6(13) . . ?
C32 C31 C35 119.7(12) . . ?
C33 C32 C31 122.0(12) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C32 C33 C34 118.6(13) . . ?
C32 C33 C36 123.1(13) . . ?
C34 C33 C36 118.2(15) . . ?
C29 C34 C33 120.1(14) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 121.4(10) . . ?
C42 C37 N22 119.4(9) . . ?
C38 C37 N22 119.1(9) . . ?
C39 C38 C37 116.2(11) . . ?
C39 C38 C43 119.2(11) . . ?
C37 C38 C43 124.6(10) . . ?
C38 C39 C40 122.8(12) . . ?
C38 C39 H39 118.6 . . ?
C40 C39 H39 118.6 . . ?
C41 C40 C39 119.7(11) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C42 C41 C40 120.8(11) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C37 118.9(11) . . ?
C41 C42 C45 117.5(10) . . ?
C37 C42 C45 123.5(10) . . ?
C38 C43 C44 114.2(11) . . ?
C38 C43 H43A 108.7 . . ?
C44 C43 H43A 108.7 . . ?
C38 C43 H43B 108.7 . . ?
C44 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 C46 110.9(10) . . ?
C42 C45 H45A 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 108.0 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C51 Ru2 C71 102.8(5) . . ?
C51 Ru2 Cl12 100.4(3) . . ?
C71 Ru2 Cl12 95.7(3) . . ?
C51 Ru2 Cl11 98.2(4) . . ?
C71 Ru2 Cl11 95.7(3) . . ?
Cl12 Ru2 Cl11 155.33(10) . . ?
C51 Ru2 O58 77.5(4) . . ?
C71 Ru2 O58 179.5(4) . . ?
Cl12 Ru2 O58 84.65(19) . . ?
Cl11 Ru2 O58 83.8(2) . . ?
C52 C51 Ru2 119.8(8) . . ?
C52 C51 H51 120.1 . . ?
Ru2 C51 H51 120.1 . . ?
C57 C52 C53 118.4(10) . . ?
C57 C52 C51 120.0(9) . . ?
C53 C52 C51 121.7(10) . . ?
C54 C53 C52 119.7(10) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C55 C54 C53 122.1(10) . . ?
C55 C54 N62 118.6(11) . . ?
C53 C54 N62 119.2(11) . . ?
C54 C55 C56 120.0(11) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C57 118.3(10) . . ?
C55 C56 H56 120.8 . . ?
C57 C56 H56 120.8 . . ?
O58 C57 C52 114.3(9) . . ?
O58 C57 C56 124.2(10) . . ?
C52 C57 C56 121.5(10) . . ?
C57 O58 C59 120.8(8) . . ?
C57 O58 Ru2 108.3(6) . . ?
C59 O58 Ru2 130.8(6) . . ?
O58 C59 C60 109.6(9) . . ?
O58 C59 C61 106.7(9) . . ?
C60 C59 C61 111.0(10) . . ?
O58 C59 H59 109.9 . . ?
C60 C59 H59 109.9 . . ?
C61 C59 H59 109.9 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O64 N62 O63 123.1(11) . . ?
O64 N62 C54 117.8(11) . . ?
O63 N62 C54 119.0(11) . . ?
N72 C71 C77 107.8(9) . . ?
N72 C71 Ru2 132.1(7) . . ?
C77 C71 Ru2 119.8(8) . . ?
C71 N72 C87 125.9(9) . . ?
C71 N72 C73 116.2(9) . . ?
C87 N72 C73 117.7(9) . . ?
N72 C73 C75 112.6(9) . . ?
N72 C73 C74 111.8(9) . . ?
C75 C73 C74 107.1(10) . . ?
N72 C73 C76 101.0(9) . . ?
C75 C73 C76 111.0(10) . . ?
C74 C73 C76 113.4(10) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 C77 106.4(9) . . ?
C73 C76 H76A 110.5 . . ?
C77 C76 H76A 110.5 . . ?
C73 C76 H76B 110.5 . . ?
C77 C76 H76B 110.5 . . ?
H76A C76 H76B 108.6 . . ?
C79 C77 C71 109.2(9) . . ?
C79 C77 C78 111.7(10) . . ?
C71 C77 C78 108.8(9) . . ?
C79 C77 C76 114.6(11) . . ?
C71 C77 C76 103.4(9) . . ?
C78 C77 C76 108.7(10) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C84 C79 C80 117.9(12) . . ?
C84 C79 C77 121.9(12) . . ?
C80 C79 C77 120.2(12) . . ?
C81 C80 C79 121.0(15) . . ?
C81 C80 H80 119.5 . . ?
C79 C80 H80 119.5 . . ?
C80 C81 C82 118.2(15) . . ?
C80 C81 C85 121.0(16) . . ?
C82 C81 C85 120.7(15) . . ?
C81 C82 C83 121.7(13) . . ?
C81 C82 H82 119.2 . . ?
C83 C82 H82 119.2 . . ?
C84 C83 C82 118.1(15) . . ?
C84 C83 C86 120.7(17) . . ?
C82 C83 C86 121.2(15) . . ?
C83 C84 C79 123.0(15) . . ?
C83 C84 H84 118.5 . . ?
C79 C84 H84 118.5 . . ?
C81 C85 H85A 109.5 . . ?
C81 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C81 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 C92 122.8(10) . . ?
C88 C87 N72 118.7(10) . . ?
C92 C87 N72 118.4(9) . . ?
C87 C88 C89 116.6(11) . . ?
C87 C88 C93 125.1(11) . . ?
C89 C88 C93 118.2(11) . . ?
C90 C89 C88 121.0(11) . . ?
C90 C89 H89 119.5 . . ?
C88 C89 H89 119.5 . . ?
C91 C90 C89 119.9(11) . . ?
C91 C90 H90 120.1 . . ?
C89 C90 H90 120.1 . . ?
C90 C91 C92 121.6(11) . . ?
C90 C91 H91 119.2 . . ?
C92 C91 H91 119.2 . . ?
C91 C92 C87 117.7(11) . . ?
C91 C92 C95 119.3(10) . . ?
C87 C92 C95 123.0(10) . . ?
C88 C93 C94 112.8(11) . . ?
C88 C93 H93A 109.0 . . ?
C94 C93 H93A 109.0 . . ?
C88 C93 H93B 109.0 . . ?
C94 C93 H93B 109.0 . . ?
H93A C93 H93B 107.8 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 C95 C92 112.1(11) . . ?
C96 C95 H95A 109.2 . . ?
C92 C95 H95A 109.2 . . ?
C96 C95 H95B 109.2 . . ?
C92 C95 H95B 109.2 . . ?
H95A C95 H95B 107.9 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 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 Ru1 C1 C2 -171.5(8) . . . . ?
Cl1 Ru1 C1 C2 -74.6(9) . . . . ?
Cl2 Ru1 C1 C2 88.6(8) . . . . ?
O8 Ru1 C1 C2 7.1(8) . . . . ?
Ru1 C1 C2 C3 172.6(9) . . . . ?
Ru1 C1 C2 C7 -8.1(14) . . . . ?
C7 C2 C3 C4 -1.2(16) . . . . ?
C1 C2 C3 C4 178.2(10) . . . . ?
C2 C3 C4 C5 0.4(17) . . . . ?
C2 C3 C4 N12 -176.3(10) . . . . ?
C3 C4 C5 C6 2.0(18) . . . . ?
N12 C4 C5 C6 178.6(11) . . . . ?
C4 C5 C6 C7 -3.4(18) . . . . ?
C5 C6 C7 O8 -179.3(11) . . . . ?
C5 C6 C7 C2 2.6(17) . . . . ?
C3 C2 C7 O8 -178.6(10) . . . . ?
C1 C2 C7 O8 2.1(15) . . . . ?
C3 C2 C7 C6 -0.3(17) . . . . ?
C1 C2 C7 C6 -179.6(10) . . . . ?
C6 C7 O8 C9 7.4(17) . . . . ?
C2 C7 O8 C9 -174.4(10) . . . . ?
C6 C7 O8 Ru1 -175.1(10) . . . . ?
C2 C7 O8 Ru1 3.2(11) . . . . ?
C7 O8 C9 C10 -165.0(10) . . . . ?
Ru1 O8 C9 C10 18.1(13) . . . . ?
C7 O8 C9 C11 72.5(14) . . . . ?
Ru1 O8 C9 C11 -104.4(10) . . . . ?
C5 C4 N12 O14 169.1(12) . . . . ?
C3 C4 N12 O14 -14.2(17) . . . . ?
C5 C4 N12 O13 -9.3(18) . . . . ?
C3 C4 N12 O13 167.4(12) . . . . ?
C27 C21 N22 C37 170.9(9) . . . . ?
Ru1 C21 N22 C37 -15.3(16) . . . . ?
C27 C21 N22 C23 -3.1(12) . . . . ?
Ru1 C21 N22 C23 170.7(7) . . . . ?
C21 N22 C23 C25 111.5(11) . . . . ?
C37 N22 C23 C25 -62.9(13) . . . . ?
C21 N22 C23 C26 -12.3(12) . . . . ?
C37 N22 C23 C26 173.3(9) . . . . ?
C21 N22 C23 C24 -128.4(10) . . . . ?
C37 N22 C23 C24 57.2(12) . . . . ?
C25 C23 C26 C27 -99.4(11) . . . . ?
N22 C23 C26 C27 22.1(11) . . . . ?
C24 C23 C26 C27 137.6(10) . . . . ?
C23 C26 C27 C29 -145.3(10) . . . . ?
C23 C26 C27 C28 90.7(11) . . . . ?
C23 C26 C27 C21 -24.0(11) . . . . ?
N22 C21 C27 C29 139.6(10) . . . . ?
Ru1 C21 C27 C29 -35.6(12) . . . . ?
N22 C21 C27 C26 17.0(11) . . . . ?
Ru1 C21 C27 C26 -158.1(7) . . . . ?
N22 C21 C27 C28 -97.5(10) . . . . ?
Ru1 C21 C27 C28 87.4(9) . . . . ?
C26 C27 C29 C34 -145.6(11) . . . . ?
C28 C27 C29 C34 -23.1(15) . . . . ?
C21 C27 C29 C34 98.5(12) . . . . ?
C26 C27 C29 C30 38.9(14) . . . . ?
C28 C27 C29 C30 161.4(10) . . . . ?
C21 C27 C29 C30 -77.0(13) . . . . ?
C34 C29 C30 C31 2.0(17) . . . . ?
C27 C29 C30 C31 177.6(11) . . . . ?
C29 C30 C31 C32 -0.8(18) . . . . ?
C29 C30 C31 C35 -179.1(11) . . . . ?
C30 C31 C32 C33 -1(2) . . . . ?
C35 C31 C32 C33 177.8(12) . . . . ?
C31 C32 C33 C34 0(2) . . . . ?
C31 C32 C33 C36 177.9(12) . . . . ?
C30 C29 C34 C33 -2.1(17) . . . . ?
C27 C29 C34 C33 -177.6(10) . . . . ?
C32 C33 C34 C29 0.8(18) . . . . ?
C36 C33 C34 C29 -176.7(11) . . . . ?
C21 N22 C37 C42 -82.3(13) . . . . ?
C23 N22 C37 C42 91.5(12) . . . . ?
C21 N22 C37 C38 93.4(13) . . . . ?
C23 N22 C37 C38 -92.8(12) . . . . ?
C42 C37 C38 C39 -2.9(16) . . . . ?
N22 C37 C38 C39 -178.5(10) . . . . ?
C42 C37 C38 C43 174.6(11) . . . . ?
N22 C37 C38 C43 -0.9(17) . . . . ?
C37 C38 C39 C40 -1.5(18) . . . . ?
C43 C38 C39 C40 -179.2(11) . . . . ?
C38 C39 C40 C41 3.8(19) . . . . ?
C39 C40 C41 C42 -1.6(18) . . . . ?
C40 C41 C42 C37 -2.7(17) . . . . ?
C40 C41 C42 C45 174.5(11) . . . . ?
C38 C37 C42 C41 5.1(16) . . . . ?
N22 C37 C42 C41 -179.4(10) . . . . ?
C38 C37 C42 C45 -172.0(11) . . . . ?
N22 C37 C42 C45 3.5(16) . . . . ?
C39 C38 C43 C44 45.6(15) . . . . ?
C37 C38 C43 C44 -131.9(12) . . . . ?
C41 C42 C45 C46 -57.1(14) . . . . ?
C37 C42 C45 C46 120.0(12) . . . . ?
C71 Ru2 C51 C52 177.4(8) . . . . ?
Cl12 Ru2 C51 C52 -84.2(9) . . . . ?
Cl11 Ru2 C51 C52 79.6(8) . . . . ?
O58 Ru2 C51 C52 -2.1(8) . . . . ?
Ru2 C51 C52 C57 2.9(14) . . . . ?
Ru2 C51 C52 C53 -177.8(8) . . . . ?
C57 C52 C53 C54 1.2(16) . . . . ?
C51 C52 C53 C54 -178.1(10) . . . . ?
C52 C53 C54 C55 -1.0(17) . . . . ?
C52 C53 C54 N62 177.7(10) . . . . ?
C53 C54 C55 C56 0.2(18) . . . . ?
N62 C54 C55 C56 -178.4(11) . . . . ?
C54 C55 C56 C57 0.3(17) . . . . ?
C53 C52 C57 O58 179.3(9) . . . . ?
C51 C52 C57 O58 -1.4(15) . . . . ?
C53 C52 C57 C56 -0.7(16) . . . . ?
C51 C52 C57 C56 178.6(10) . . . . ?
C55 C56 C57 O58 180.0(10) . . . . ?
C55 C56 C57 C52 0.0(17) . . . . ?
C52 C57 O58 C59 177.8(9) . . . . ?
C56 C57 O58 C59 -2.3(16) . . . . ?
C52 C57 O58 Ru2 -0.3(11) . . . . ?
C56 C57 O58 Ru2 179.7(9) . . . . ?
C57 O58 C59 C60 -76.3(13) . . . . ?
Ru2 O58 C59 C60 101.3(10) . . . . ?
C57 O58 C59 C61 163.5(10) . . . . ?
Ru2 O58 C59 C61 -18.9(13) . . . . ?
C55 C54 N62 O64 -172.1(12) . . . . ?
C53 C54 N62 O64 9.2(17) . . . . ?
C55 C54 N62 O63 10.5(18) . . . . ?
C53 C54 N62 O63 -168.2(12) . . . . ?
C77 C71 N72 C87 170.9(10) . . . . ?
Ru2 C71 N72 C87 -14.9(15) . . . . ?
C77 C71 N72 C73 -4.1(12) . . . . ?
Ru2 C71 N72 C73 170.2(8) . . . . ?
C71 N72 C73 C75 -128.7(11) . . . . ?
C87 N72 C73 C75 55.9(13) . . . . ?
C71 N72 C73 C74 110.7(11) . . . . ?
C87 N72 C73 C74 -64.7(12) . . . . ?
C71 N72 C73 C76 -10.3(12) . . . . ?
C87 N72 C73 C76 174.3(9) . . . . ?
N72 C73 C76 C77 19.9(11) . . . . ?
C75 C73 C76 C77 139.5(10) . . . . ?
C74 C73 C76 C77 -99.8(11) . . . . ?
N72 C71 C77 C79 139.1(10) . . . . ?
Ru2 C71 C77 C79 -36.0(13) . . . . ?
N72 C71 C77 C78 -98.8(11) . . . . ?
Ru2 C71 C77 C78 86.1(10) . . . . ?
N72 C71 C77 C76 16.6(11) . . . . ?
Ru2 C71 C77 C76 -158.5(8) . . . . ?
C73 C76 C77 C79 -141.4(9) . . . . ?
C73 C76 C77 C71 -22.6(12) . . . . ?
C73 C76 C77 C78 92.8(10) . . . . ?
C71 C77 C79 C84 97.9(13) . . . . ?
C78 C77 C79 C84 -22.4(15) . . . . ?
C76 C77 C79 C84 -146.6(12) . . . . ?
C71 C77 C79 C80 -80.0(13) . . . . ?
C78 C77 C79 C80 159.7(10) . . . . ?
C76 C77 C79 C80 35.5(14) . . . . ?
C84 C79 C80 C81 -3.1(17) . . . . ?
C77 C79 C80 C81 174.9(11) . . . . ?
C79 C80 C81 C82 2.6(18) . . . . ?
C79 C80 C81 C85 -178.0(12) . . . . ?
C80 C81 C82 C83 0.1(19) . . . . ?
C85 C81 C82 C83 -179.3(12) . . . . ?
C81 C82 C83 C84 -2.3(19) . . . . ?
C81 C82 C83 C86 177.9(12) . . . . ?
C82 C83 C84 C79 1.8(19) . . . . ?
C86 C83 C84 C79 -178.4(12) . . . . ?
C80 C79 C84 C83 0.8(18) . . . . ?
C77 C79 C84 C83 -177.2(11) . . . . ?
C71 N72 C87 C88 96.6(13) . . . . ?
C73 N72 C87 C88 -88.4(12) . . . . ?
C71 N72 C87 C92 -81.9(13) . . . . ?
C73 N72 C87 C92 93.0(12) . . . . ?
C92 C87 C88 C89 -6.4(17) . . . . ?
N72 C87 C88 C89 175.1(10) . . . . ?
C92 C87 C88 C93 170.0(11) . . . . ?
N72 C87 C88 C93 -8.5(17) . . . . ?
C87 C88 C89 C90 4.3(18) . . . . ?
C93 C88 C89 C90 -172.3(11) . . . . ?
C88 C89 C90 C91 -1.2(19) . . . . ?
C89 C90 C91 C92 0.0(19) . . . . ?
C90 C91 C92 C87 -1.9(17) . . . . ?
C90 C91 C92 C95 175.8(11) . . . . ?
C88 C87 C92 C91 5.3(17) . . . . ?
N72 C87 C92 C91 -176.3(10) . . . . ?
C88 C87 C92 C95 -172.3(11) . . . . ?
N72 C87 C92 C95 6.1(16) . . . . ?
C87 C88 C93 C94 -127.8(13) . . . . ?
C89 C88 C93 C94 48.6(15) . . . . ?
C91 C92 C95 C96 -52.2(15) . . . . ?
C87 C92 C95 C96 125.4(12) . . . . ?

#------------------------------------------------------------------------------#
#                                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_JM287
_database_code_depnum_ccdc_archive 'CCDC 1941529'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2022-04-06 deposited with the CCDC.	2022-10-25 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 21 mai 2019                                              #
#------------------------------------------------------------------------------#


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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C33 H40 Cl2 N2 O3 Ru'
_chemical_formula_sum            'C33 H40 Cl2 N2 O3 Ru'
_chemical_formula_weight         684.64
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

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

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

_cell_length_a                   17.3665(11)
_cell_length_b                   11.5707(6)
_cell_length_c                   17.4342(11)
_cell_angle_alpha                90
_cell_angle_beta                 115.407(2)
_cell_angle_gamma                90
_cell_volume                     3164.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9753
_cell_measurement_theta_min      2.3523
_cell_measurement_theta_max      27.5827
_cell_measurement_wavelength     0.71073


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

_diffrn_orient_matrix_UB_11      -0.0575918
_diffrn_orient_matrix_UB_21      -0.0270133
_diffrn_orient_matrix_UB_31      0.0041515
_diffrn_orient_matrix_UB_12      0.0030360
_diffrn_orient_matrix_UB_22      -0.0194072
_diffrn_orient_matrix_UB_32      -0.0841634
_diffrn_orient_matrix_UB_13      -0.0001052
_diffrn_orient_matrix_UB_23      -0.0618771
_diffrn_orient_matrix_UB_33      0.0142644


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

_exptl_crystal_description       fragment
_exptl_crystal_colour            bronze
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1416
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.700
_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  0.911
_exptl_absorpt_correction_T_max  0.972

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

# Software                   : BIS V6.2.1/2016-03-01                           #
# Number of scans            :        2                                        #
# Total number of frames [*] :      360                                        #
# Total length of scans  [*] :   360.00 (deg.)                                 #
# Rotation speed         [*] :    25.00 sec./deg.                              #
# Total exposition time  [*] :      2 h  30.0 min.                             #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
# Measurement mode           : shutterless mode                                #
#                                                                              #
#   Scan   Time(s)  Width  DX (mm)  Frames  Theta  Omega    Phi    Chi   T(K)  #
#                                                                              #
#  1 Phi      25.0   1.00     34.0     360   0.27 270.94 360.00  23.00 150.00  #
#  2 Fast      3.0   1.00     34.0     180   0.00 360.00   0.00  54.74 150.00  #
#                                                                              #
#..............................................................................#

_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           1.0
_diffrn_source_voltage           50.0
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0435
_diffrn_reflns_av_r_equivalents  0.0499
_diffrn_reflns_number            47232
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.184
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             13184
_reflns_number_gt                12201
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.730
_reflns_Friedel_fraction_max     0.805
_reflns_Friedel_fraction_full    0.822

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

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

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 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, 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)+(0.0041P)²+1.8389P] 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         13184
_refine_ls_number_parameters     754
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0567
_refine_ls_wR_factor_gt          0.0545
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.04(2)

#------------------------------------------------------------------------------#
#               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 0.57877(2) 0.81476(2) 0.31079(2) 0.01171(6) Uani 1 1 d . . . . .
Cl1 Cl 0.55781(6) 0.93280(8) 0.40813(6) 0.01886(18) Uani 1 1 d . . . . .
Cl2 Cl 0.58715(6) 0.77348(8) 0.18303(6) 0.02132(19) Uani 1 1 d . . . . .
C1 C 0.6592(2) 0.7110(3) 0.3778(2) 0.0157(7) Uani 1 1 d . . . . .
H1 H 0.641919 0.642250 0.395871 0.019 Uiso 1 1 calc R U . . .
C2 C 0.7490(2) 0.7330(3) 0.4033(2) 0.0147(7) Uani 1 1 d . . . . .
C3 C 0.8106(2) 0.6483(4) 0.4435(2) 0.0170(7) Uani 1 1 d . . . . .
H3 H 0.795151 0.575876 0.458458 0.020 Uiso 1 1 calc R U . . .
C4 C 0.8951(2) 0.6721(3) 0.4611(2) 0.0188(8) Uani 1 1 d . . . . .
C5 C 0.9200(2) 0.7769(4) 0.4412(3) 0.0243(9) Uani 1 1 d . . . . .
H5 H 0.978053 0.790074 0.453244 0.029 Uiso 1 1 calc R U . . .
C6 C 0.8598(2) 0.8629(3) 0.4035(3) 0.0221(8) Uani 1 1 d . . . . .
H6 H 0.876413 0.936245 0.391190 0.027 Uiso 1 1 calc R U . . .
C7 C 0.7748(2) 0.8399(3) 0.3841(2) 0.0156(8) Uani 1 1 d . . . . .
N8 N 0.9585(2) 0.5805(3) 0.4982(2) 0.0234(7) Uani 1 1 d . . . . .
O9 O 0.93650(18) 0.4916(3) 0.52219(18) 0.0288(6) Uani 1 1 d . . . . .
O10 O 1.02984(17) 0.5959(3) 0.5015(2) 0.0354(8) Uani 1 1 d . . . . .
O11 O 0.70873(15) 0.9149(2) 0.34481(16) 0.0176(5) Uani 1 1 d . . . . .
C12 C 0.7281(2) 1.0393(3) 0.3442(2) 0.0198(8) Uani 1 1 d . . . . .
H12 H 0.776264 1.049356 0.327818 0.024 Uiso 1 1 calc R U . . .
C13 C 0.7528(3) 1.0879(4) 0.4317(3) 0.0257(9) Uani 1 1 d . . . . .
H13A H 0.707504 1.072118 0.449596 0.039 Uiso 1 1 calc R U . . .
H13B H 0.761152 1.171620 0.430872 0.039 Uiso 1 1 calc R U . . .
H13C H 0.805939 1.051729 0.471709 0.039 Uiso 1 1 calc R U . . .
C14 C 0.6486(3) 1.0927(3) 0.2776(3) 0.0250(9) Uani 1 1 d . . . . .
H14A H 0.631602 1.050597 0.224003 0.037 Uiso 1 1 calc R U . . .
H14B H 0.659668 1.173708 0.269350 0.037 Uiso 1 1 calc R U . . .
H14C H 0.602696 1.088519 0.296006 0.037 Uiso 1 1 calc R U . . .
C21 C 0.4742(2) 0.7308(3) 0.2876(2) 0.0138(7) Uani 1 1 d . . . . .
C22 C 0.3867(2) 0.7799(3) 0.2223(2) 0.0160(8) Uani 1 1 d . . . . .
C23 C 0.3719(2) 0.7350(4) 0.1330(2) 0.0235(9) Uani 1 1 d . . . . .
H23A H 0.312118 0.746713 0.093131 0.035 Uiso 1 1 calc R U . . .
H23B H 0.385565 0.652402 0.136384 0.035 Uiso 1 1 calc R U . . .
H23C H 0.408725 0.777507 0.113150 0.035 Uiso 1 1 calc R U . . .
C24 C 0.3815(2) 0.9115(3) 0.2198(2) 0.0179(8) Uani 1 1 d . . . . .
C25 C 0.4331(2) 0.9758(4) 0.1919(2) 0.0247(9) Uani 1 1 d . . . . .
H25 H 0.472075 0.936624 0.175999 0.030 Uiso 1 1 calc R U . . .
C26 C 0.4285(3) 1.0950(4) 0.1872(3) 0.0287(9) Uani 1 1 d . . . . .
H26 H 0.465594 1.136503 0.169901 0.034 Uiso 1 1 calc R U . . .
C27 C 0.3706(3) 1.1546(4) 0.2074(2) 0.0273(9) Uani 1 1 d . . . . .
H27 H 0.367014 1.236444 0.203300 0.033 Uiso 1 1 calc R U . . .
C28 C 0.3182(3) 1.0927(4) 0.2335(2) 0.0243(9) Uani 1 1 d . . . . .
H28 H 0.277676 1.132385 0.246963 0.029 Uiso 1 1 calc R U . . .
C29 C 0.3241(2) 0.9730(4) 0.2404(2) 0.0200(8) Uani 1 1 d . . . . .
H29 H 0.288131 0.932252 0.259569 0.024 Uiso 1 1 calc R U . . .
C30 C 0.3237(2) 0.7221(4) 0.2508(3) 0.0230(9) Uani 1 1 d . . . . .
H30A H 0.313145 0.772758 0.291059 0.028 Uiso 1 1 calc R U . . .
H30B H 0.268672 0.707614 0.201147 0.028 Uiso 1 1 calc R U . . .
C31 C 0.3636(2) 0.6081(3) 0.2937(2) 0.0198(8) Uani 1 1 d . . . . .
C32 C 0.3465(2) 0.5840(4) 0.3713(3) 0.0268(9) Uani 1 1 d . . . . .
H32A H 0.285464 0.569894 0.352896 0.040 Uiso 1 1 calc R U . . .
H32B H 0.364081 0.650963 0.409457 0.040 Uiso 1 1 calc R U . . .
H32C H 0.378893 0.515857 0.401362 0.040 Uiso 1 1 calc R U . . .
C33 C 0.3355(2) 0.5026(4) 0.2353(3) 0.0291(10) Uani 1 1 d . . . . .
H33A H 0.274301 0.489836 0.216530 0.044 Uiso 1 1 calc R U . . .
H33B H 0.367092 0.434377 0.266210 0.044 Uiso 1 1 calc R U . . .
H33C H 0.347131 0.515950 0.185760 0.044 Uiso 1 1 calc R U . . .
N34 N 0.45735(16) 0.6352(3) 0.31980(17) 0.0134(6) Uani 1 1 d . . . . .
C35 C 0.5189(2) 0.5517(3) 0.3742(2) 0.0169(7) Uani 1 1 d . . . . .
C36 C 0.5504(2) 0.5617(3) 0.4629(2) 0.0205(8) Uani 1 1 d . . . . .
C37 C 0.6020(3) 0.4728(4) 0.5123(3) 0.0321(10) Uani 1 1 d . . . . .
H37 H 0.622255 0.475752 0.572252 0.039 Uiso 1 1 calc R U . . .
C38 C 0.6243(3) 0.3801(4) 0.4755(3) 0.0377(11) Uani 1 1 d . . . . .
H38 H 0.659163 0.319955 0.510251 0.045 Uiso 1 1 calc R U . . .
C39 C 0.5962(3) 0.3752(4) 0.3890(3) 0.0319(10) Uani 1 1 d . . . . .
H39 H 0.612670 0.311898 0.364679 0.038 Uiso 1 1 calc R U . . .
C40 C 0.5437(2) 0.4616(3) 0.3358(3) 0.0214(8) Uani 1 1 d . . . . .
C41 C 0.5351(3) 0.6650(4) 0.5071(3) 0.0297(10) Uani 1 1 d . . . . .
H41A H 0.504956 0.639819 0.541279 0.036 Uiso 1 1 calc R U . . .
H41B H 0.497949 0.720704 0.464051 0.036 Uiso 1 1 calc R U . . .
C42 C 0.6186(3) 0.7252(4) 0.5654(3) 0.0446(13) Uani 1 1 d . . . . .
H42A H 0.656300 0.669673 0.606954 0.067 Uiso 1 1 calc R U . . .
H42B H 0.606180 0.789275 0.595089 0.067 Uiso 1 1 calc R U . . .
H42C H 0.646613 0.755173 0.531190 0.067 Uiso 1 1 calc R U . . .
C43 C 0.5240(2) 0.4581(4) 0.2426(3) 0.0263(9) Uani 1 1 d . . . . .
H43A H 0.485777 0.523245 0.213158 0.032 Uiso 1 1 calc R U . . .
H43B H 0.493728 0.385324 0.217540 0.032 Uiso 1 1 calc R U . . .
C44 C 0.6053(3) 0.4659(4) 0.2281(3) 0.0299(10) Uani 1 1 d . . . . .
H44A H 0.635665 0.537683 0.253046 0.045 Uiso 1 1 calc R U . . .
H44B H 0.589685 0.465418 0.166956 0.045 Uiso 1 1 calc R U . . .
H44C H 0.642181 0.399663 0.254892 0.045 Uiso 1 1 calc R U . . .
Ru2 Ru 0.89459(2) 0.14364(2) 0.13928(2) 0.01565(7) Uani 1 1 d . . . . .
Cl11 Cl 0.92576(6) 0.07609(8) 0.27508(6) 0.0233(2) Uani 1 1 d . . . . .
Cl12 Cl 0.88422(6) 0.13126(10) 0.00063(6) 0.0280(2) Uani 1 1 d . . . . .
C51 C 0.7969(2) 0.2248(3) 0.1187(2) 0.0164(8) Uani 1 1 d . . . . .
H51 H 0.799072 0.306214 0.126155 0.020 Uiso 1 1 calc R U . . .
C52 C 0.7163(2) 0.1638(3) 0.0910(2) 0.0159(8) Uani 1 1 d . . . . .
C53 C 0.6396(2) 0.2199(3) 0.0763(2) 0.0173(8) Uani 1 1 d . . . . .
H53 H 0.638450 0.300840 0.084987 0.021 Uiso 1 1 calc R U . . .
C54 C 0.5657(2) 0.1549(4) 0.0487(2) 0.0187(7) Uani 1 1 d . . . . .
C55 C 0.5652(2) 0.0363(3) 0.0385(2) 0.0234(8) Uani 1 1 d . . . . .
H55 H 0.513398 -0.005652 0.020280 0.028 Uiso 1 1 calc R U . . .
C56 C 0.6407(2) -0.0207(4) 0.0548(2) 0.0231(8) Uani 1 1 d . . . . .
H56 H 0.641457 -0.102329 0.049075 0.028 Uiso 1 1 calc R U . . .
C57 C 0.7156(2) 0.0435(3) 0.0797(2) 0.0185(8) Uani 1 1 d . . . . .
N58 N 0.4854(2) 0.2115(3) 0.0340(2) 0.0227(7) Uani 1 1 d . . . . .
O59 O 0.48922(17) 0.3098(3) 0.06241(18) 0.0336(7) Uani 1 1 d . . . . .
O60 O 0.41830(16) 0.1587(3) -0.00437(17) 0.0323(7) Uani 1 1 d . . . . .
O61 O 0.79271(16) -0.0021(2) 0.09513(17) 0.0212(6) Uani 1 1 d . . . . .
C62 C 0.7989(3) -0.1261(3) 0.0763(3) 0.0256(9) Uani 1 1 d . . . . .
H62 H 0.768031 -0.174217 0.101837 0.031 Uiso 1 1 calc R U . . .
C63 C 0.7593(3) -0.1433(4) -0.0188(3) 0.0339(10) Uani 1 1 d . . . . .
H63A H 0.699056 -0.121234 -0.042825 0.051 Uiso 1 1 calc R U . . .
H63B H 0.764135 -0.224768 -0.031613 0.051 Uiso 1 1 calc R U . . .
H63C H 0.789156 -0.095169 -0.043745 0.051 Uiso 1 1 calc R U . . .
C64 C 0.8927(3) -0.1548(4) 0.1182(3) 0.0406(12) Uani 1 1 d . . . . .
H64A H 0.922753 -0.107802 0.092869 0.061 Uiso 1 1 calc R U . . .
H64B H 0.900634 -0.236894 0.109675 0.061 Uiso 1 1 calc R U . . .
H64C H 0.915604 -0.138411 0.179099 0.061 Uiso 1 1 calc R U . . .
C71 C 0.9829(2) 0.2627(3) 0.1820(2) 0.0167(8) Uani 1 1 d . . . . .
C72 C 1.0753(2) 0.2294(4) 0.1965(3) 0.0216(8) Uani 1 1 d . . . . .
C73 C 1.0824(3) 0.2467(4) 0.1115(3) 0.0281(9) Uani 1 1 d . . . . .
H73A H 1.138725 0.221202 0.118139 0.042 Uiso 1 1 calc R U . . .
H73B H 1.074715 0.328627 0.095841 0.042 Uiso 1 1 calc R U . . .
H73C H 1.038221 0.201054 0.066862 0.042 Uiso 1 1 calc R U . . .
C74 C 1.0969(2) 0.1050(4) 0.2283(3) 0.0242(9) Uani 1 1 d . . . . .
C75 C 1.1307(3) 0.0775(4) 0.3147(3) 0.0353(11) Uani 1 1 d . . . . .
H75 H 1.141099 0.137588 0.355061 0.042 Uiso 1 1 calc R U . . .
C76 C 1.1492(3) -0.0357(5) 0.3425(3) 0.0450(13) Uani 1 1 d . . . . .
H76 H 1.172256 -0.052042 0.401509 0.054 Uiso 1 1 calc R U . . .
C77 C 1.1346(3) -0.1250(4) 0.2853(3) 0.0425(13) Uani 1 1 d . . . . .
H77 H 1.147579 -0.202450 0.304568 0.051 Uiso 1 1 calc R U . . .
C78 C 1.1009(3) -0.0997(4) 0.1995(3) 0.0367(11) Uani 1 1 d . . . . .
H78 H 1.090208 -0.160155 0.159376 0.044 Uiso 1 1 calc R U . . .
C79 C 1.0825(3) 0.0140(4) 0.1718(3) 0.0306(10) Uani 1 1 d . . . . .
H79 H 1.059380 0.029828 0.112713 0.037 Uiso 1 1 calc R U . . .
C80 C 1.1306(2) 0.3227(4) 0.2596(2) 0.0253(8) Uani 1 1 d . . . . .
H80A H 1.154743 0.292349 0.318355 0.030 Uiso 1 1 calc R U . . .
H80B H 1.178212 0.345790 0.245954 0.030 Uiso 1 1 calc R U . . .
C81 C 1.0724(2) 0.4269(4) 0.2511(2) 0.0222(8) Uani 1 1 d . . . . .
C82 C 1.0803(3) 0.5259(4) 0.1966(3) 0.0279(10) Uani 1 1 d . . . . .
H82A H 1.073468 0.495563 0.141565 0.042 Uiso 1 1 calc R U . . .
H82B H 1.136554 0.562046 0.225597 0.042 Uiso 1 1 calc R U . . .
H82C H 1.035944 0.583583 0.187765 0.042 Uiso 1 1 calc R U . . .
C83 C 1.0893(3) 0.4752(4) 0.3382(3) 0.0333(11) Uani 1 1 d . . . . .
H83A H 1.047508 0.535749 0.331882 0.050 Uiso 1 1 calc R U . . .
H83B H 1.146875 0.507922 0.364807 0.050 Uiso 1 1 calc R U . . .
H83C H 1.084311 0.413033 0.373997 0.050 Uiso 1 1 calc R U . . .
N84 N 0.98522(18) 0.3703(3) 0.20890(18) 0.0149(6) Uani 1 1 d . . . . .
C85 C 0.9111(2) 0.4391(3) 0.1974(2) 0.0147(7) Uani 1 1 d . . . . .
C86 C 0.8681(2) 0.4983(3) 0.1208(2) 0.0197(8) Uani 1 1 d . . . . .
C87 C 0.7988(2) 0.5672(3) 0.1121(3) 0.0257(9) Uani 1 1 d . . . . .
H87 H 0.767961 0.606950 0.060206 0.031 Uiso 1 1 calc R U . . .
C88 C 0.7740(3) 0.5790(4) 0.1772(3) 0.0295(9) Uani 1 1 d . . . . .
H88 H 0.728500 0.629315 0.171135 0.035 Uiso 1 1 calc R U . . .
C89 C 0.8161(3) 0.5167(4) 0.2511(3) 0.0271(9) Uani 1 1 d . . . . .
H89 H 0.798500 0.524337 0.295486 0.033 Uiso 1 1 calc R U . . .
C90 C 0.8838(2) 0.4428(3) 0.2626(2) 0.0168(7) Uani 1 1 d . . . . .
C91 C 0.8878(2) 0.4852(4) 0.0448(2) 0.0242(9) Uani 1 1 d . . . . .
H91A H 0.935873 0.430542 0.058987 0.029 Uiso 1 1 calc R U . . .
H91B H 0.905750 0.560901 0.031476 0.029 Uiso 1 1 calc R U . . .
C92 C 0.8115(3) 0.4414(5) -0.0325(3) 0.0386(11) Uani 1 1 d . . . . .
H92A H 0.796853 0.363384 -0.021294 0.058 Uiso 1 1 calc R U . . .
H92B H 0.825422 0.439361 -0.081351 0.058 Uiso 1 1 calc R U . . .
H92C H 0.762918 0.493095 -0.044887 0.058 Uiso 1 1 calc R U . . .
C93 C 0.9200(2) 0.3662(3) 0.3399(2) 0.0208(8) Uani 1 1 d . . . . .
H93A H 0.955588 0.413482 0.389949 0.025 Uiso 1 1 calc R U . . .
H93B H 0.957315 0.307308 0.331894 0.025 Uiso 1 1 calc R U . . .
C94 C 0.8509(2) 0.3055(4) 0.3569(3) 0.0294(9) Uani 1 1 d . . . . .
H94A H 0.819445 0.362798 0.373733 0.044 Uiso 1 1 calc R U . . .
H94B H 0.877299 0.249061 0.402718 0.044 Uiso 1 1 calc R U . . .
H94C H 0.811571 0.265809 0.305311 0.044 Uiso 1 1 calc R U . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 1.832(4) . ?
Ru1 C21 1.942(4) . ?
Ru1 Cl1 2.3254(9) . ?
Ru1 Cl2 2.3430(9) . ?
Ru1 O11 2.375(2) . ?
C1 C2 1.448(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.398(5) . ?
C2 C7 1.405(5) . ?
C3 C4 1.391(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(5) . ?
C4 N8 1.464(5) . ?
C5 C6 1.387(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(5) . ?
C6 H6 0.9500 . ?
C7 O11 1.366(4) . ?
N8 O10 1.229(4) . ?
N8 O9 1.230(4) . ?
O11 C12 1.479(4) . ?
C12 C14 1.503(5) . ?
C12 C13 1.506(5) . ?
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 N34 1.329(5) . ?
C21 C22 1.563(5) . ?
C22 C24 1.525(6) . ?
C22 C30 1.535(5) . ?
C22 C23 1.555(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.392(5) . ?
C24 C25 1.402(5) . ?
C25 C26 1.382(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(6) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.529(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N34 1.523(4) . ?
C31 C33 1.529(5) . ?
C31 C32 1.531(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
N34 C35 1.451(5) . ?
C35 C40 1.403(5) . ?
C35 C36 1.407(5) . ?
C36 C37 1.392(6) . ?
C36 C41 1.507(6) . ?
C37 C38 1.388(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.372(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.402(6) . ?
C39 H39 0.9500 . ?
C40 C43 1.511(6) . ?
C41 C42 1.535(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.539(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
Ru2 C51 1.834(4) . ?
Ru2 C71 1.955(4) . ?
Ru2 O61 2.324(3) . ?
Ru2 Cl11 2.3258(10) . ?
Ru2 Cl12 2.3501(10) . ?
C51 C52 1.453(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.403(5) . ?
C52 C57 1.405(5) . ?
C53 C54 1.384(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.383(6) . ?
C54 N58 1.460(5) . ?
C55 C56 1.383(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.396(5) . ?
C56 H56 0.9500 . ?
C57 O61 1.355(4) . ?
N58 O60 1.229(4) . ?
N58 O59 1.230(5) . ?
O61 C62 1.485(4) . ?
C62 C64 1.508(6) . ?
C62 C63 1.512(6) . ?
C62 H62 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C71 N84 1.324(5) . ?
C71 C72 1.561(5) . ?
C72 C74 1.530(6) . ?
C72 C80 1.546(6) . ?
C72 C73 1.553(5) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C79 1.390(6) . ?
C74 C75 1.397(6) . ?
C75 C76 1.386(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.381(7) . ?
C76 H76 0.9500 . ?
C77 C78 1.383(7) . ?
C77 H77 0.9500 . ?
C78 C79 1.390(6) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 C81 1.539(6) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 N84 1.520(4) . ?
C81 C83 1.525(5) . ?
C81 C82 1.531(6) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
N84 C85 1.453(4) . ?
C85 C86 1.399(5) . ?
C85 C90 1.407(5) . ?
C86 C87 1.396(6) . ?
C86 C91 1.511(5) . ?
C87 C88 1.383(6) . ?
C87 H87 0.9500 . ?
C88 C89 1.380(6) . ?
C88 H88 0.9500 . ?
C89 C90 1.397(5) . ?
C89 H89 0.9500 . ?
C90 C93 1.506(5) . ?
C91 C92 1.516(6) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.526(5) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 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 Ru1 C21 101.17(16) . . ?
C1 Ru1 Cl1 103.59(11) . . ?
C21 Ru1 Cl1 91.19(10) . . ?
C1 Ru1 Cl2 97.53(11) . . ?
C21 Ru1 Cl2 97.69(10) . . ?
Cl1 Ru1 Cl2 155.03(3) . . ?
C1 Ru1 O11 77.16(13) . . ?
C21 Ru1 O11 177.75(12) . . ?
Cl1 Ru1 O11 87.75(7) . . ?
Cl2 Ru1 O11 84.08(7) . . ?
C2 C1 Ru1 120.4(3) . . ?
C2 C1 H1 119.8 . . ?
Ru1 C1 H1 119.8 . . ?
C3 C2 C7 118.8(3) . . ?
C3 C2 C1 121.5(3) . . ?
C7 C2 C1 119.6(3) . . ?
C4 C3 C2 118.7(4) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C5 C4 C3 122.2(3) . . ?
C5 C4 N8 119.3(3) . . ?
C3 C4 N8 118.4(3) . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C7 118.9(4) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
O11 C7 C6 125.2(3) . . ?
O11 C7 C2 113.1(3) . . ?
C6 C7 C2 121.6(3) . . ?
O10 N8 O9 124.0(3) . . ?
O10 N8 C4 117.9(3) . . ?
O9 N8 C4 118.1(3) . . ?
C7 O11 C12 118.5(3) . . ?
C7 O11 Ru1 108.6(2) . . ?
C12 O11 Ru1 131.9(2) . . ?
O11 C12 C14 105.6(3) . . ?
O11 C12 C13 108.8(3) . . ?
C14 C12 C13 113.4(3) . . ?
O11 C12 H12 109.6 . . ?
C14 C12 H12 109.6 . . ?
C13 C12 H12 109.6 . . ?
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 . . ?
N34 C21 C22 106.7(3) . . ?
N34 C21 Ru1 133.2(3) . . ?
C22 C21 Ru1 120.0(3) . . ?
C24 C22 C30 113.7(3) . . ?
C24 C22 C23 108.8(3) . . ?
C30 C22 C23 110.1(3) . . ?
C24 C22 C21 114.3(3) . . ?
C30 C22 C21 102.3(3) . . ?
C23 C22 C21 107.4(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 117.0(4) . . ?
C29 C24 C22 122.8(4) . . ?
C25 C24 C22 120.1(3) . . ?
C26 C25 C24 121.5(4) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C27 C26 C25 120.8(4) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 118.7(4) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
C27 C28 C29 120.7(4) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C24 C29 C28 121.4(4) . . ?
C24 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C31 C30 C22 107.3(3) . . ?
C31 C30 H30A 110.3 . . ?
C22 C30 H30A 110.3 . . ?
C31 C30 H30B 110.3 . . ?
C22 C30 H30B 110.3 . . ?
H30A C30 H30B 108.5 . . ?
N34 C31 C30 99.8(3) . . ?
N34 C31 C33 111.0(3) . . ?
C30 C31 C33 114.5(3) . . ?
N34 C31 C32 111.2(3) . . ?
C30 C31 C32 111.7(3) . . ?
C33 C31 C32 108.4(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C21 N34 C35 126.6(3) . . ?
C21 N34 C31 116.5(3) . . ?
C35 N34 C31 116.8(3) . . ?
C40 C35 C36 122.1(3) . . ?
C40 C35 N34 118.3(3) . . ?
C36 C35 N34 119.6(3) . . ?
C37 C36 C35 117.6(4) . . ?
C37 C36 C41 118.5(4) . . ?
C35 C36 C41 123.8(4) . . ?
C38 C37 C36 121.2(4) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C39 C38 C37 120.1(4) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 121.4(4) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C35 C40 C39 117.4(4) . . ?
C35 C40 C43 124.0(3) . . ?
C39 C40 C43 118.4(4) . . ?
C36 C41 C42 112.0(4) . . ?
C36 C41 H41A 109.2 . . ?
C42 C41 H41A 109.2 . . ?
C36 C41 H41B 109.2 . . ?
C42 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 C44 112.1(3) . . ?
C40 C43 H43A 109.2 . . ?
C44 C43 H43A 109.2 . . ?
C40 C43 H43B 109.2 . . ?
C44 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C51 Ru2 C71 102.83(16) . . ?
C51 Ru2 O61 78.34(13) . . ?
C71 Ru2 O61 177.17(13) . . ?
C51 Ru2 Cl11 99.37(12) . . ?
C71 Ru2 Cl11 92.71(11) . . ?
O61 Ru2 Cl11 84.54(7) . . ?
C51 Ru2 Cl12 100.01(12) . . ?
C71 Ru2 Cl12 97.82(11) . . ?
O61 Ru2 Cl12 84.46(7) . . ?
Cl11 Ru2 Cl12 155.26(4) . . ?
C52 C51 Ru2 119.7(3) . . ?
C52 C51 H51 120.2 . . ?
Ru2 C51 H51 120.2 . . ?
C53 C52 C57 118.8(3) . . ?
C53 C52 C51 122.7(3) . . ?
C57 C52 C51 118.5(3) . . ?
C54 C53 C52 118.5(4) . . ?
C54 C53 H53 120.7 . . ?
C52 C53 H53 120.7 . . ?
C53 C54 C55 122.5(4) . . ?
C53 C54 N58 119.4(4) . . ?
C55 C54 N58 118.1(3) . . ?
C56 C55 C54 119.6(4) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C55 C56 C57 118.9(4) . . ?
C55 C56 H56 120.5 . . ?
C57 C56 H56 120.5 . . ?
O61 C57 C56 124.4(4) . . ?
O61 C57 C52 114.2(3) . . ?
C56 C57 C52 121.5(4) . . ?
O60 N58 O59 123.6(3) . . ?
O60 N58 C54 118.9(3) . . ?
O59 N58 C54 117.5(3) . . ?
C57 O61 C62 119.4(3) . . ?
C57 O61 Ru2 109.3(2) . . ?
C62 O61 Ru2 131.1(2) . . ?
O61 C62 C64 105.8(3) . . ?
O61 C62 C63 109.1(3) . . ?
C64 C62 C63 112.9(4) . . ?
O61 C62 H62 109.6 . . ?
C64 C62 H62 109.6 . . ?
C63 C62 H62 109.6 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N84 C71 C72 107.5(3) . . ?
N84 C71 Ru2 134.2(3) . . ?
C72 C71 Ru2 118.1(3) . . ?
C74 C72 C80 114.7(3) . . ?
C74 C72 C73 111.0(3) . . ?
C80 C72 C73 108.0(3) . . ?
C74 C72 C71 111.5(3) . . ?
C80 C72 C71 103.1(3) . . ?
C73 C72 C71 108.1(3) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C79 C74 C75 117.1(4) . . ?
C79 C74 C72 121.0(4) . . ?
C75 C74 C72 121.9(4) . . ?
C76 C75 C74 121.3(5) . . ?
C76 C75 H75 119.4 . . ?
C74 C75 H75 119.4 . . ?
C77 C76 C75 120.8(5) . . ?
C77 C76 H76 119.6 . . ?
C75 C76 H76 119.6 . . ?
C76 C77 C78 118.9(5) . . ?
C76 C77 H77 120.6 . . ?
C78 C77 H77 120.6 . . ?
C77 C78 C79 120.2(5) . . ?
C77 C78 H78 119.9 . . ?
C79 C78 H78 119.9 . . ?
C78 C79 C74 121.8(4) . . ?
C78 C79 H79 119.1 . . ?
C74 C79 H79 119.1 . . ?
C81 C80 C72 107.2(3) . . ?
C81 C80 H80A 110.3 . . ?
C72 C80 H80A 110.3 . . ?
C81 C80 H80B 110.3 . . ?
C72 C80 H80B 110.3 . . ?
H80A C80 H80B 108.5 . . ?
N84 C81 C83 111.5(3) . . ?
N84 C81 C82 111.0(3) . . ?
C83 C81 C82 108.3(4) . . ?
N84 C81 C80 100.7(3) . . ?
C83 C81 C80 110.7(3) . . ?
C82 C81 C80 114.6(3) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C71 N84 C85 125.1(3) . . ?
C71 N84 C81 116.7(3) . . ?
C85 N84 C81 118.1(3) . . ?
C86 C85 C90 122.0(3) . . ?
C86 C85 N84 118.6(3) . . ?
C90 C85 N84 119.4(3) . . ?
C87 C86 C85 117.7(3) . . ?
C87 C86 C91 118.2(4) . . ?
C85 C86 C91 124.0(4) . . ?
C88 C87 C86 121.7(4) . . ?
C88 C87 H87 119.1 . . ?
C86 C87 H87 119.1 . . ?
C89 C88 C87 119.2(4) . . ?
C89 C88 H88 120.4 . . ?
C87 C88 H88 120.4 . . ?
C88 C89 C90 122.0(4) . . ?
C88 C89 H89 119.0 . . ?
C90 C89 H89 119.0 . . ?
C89 C90 C85 117.2(3) . . ?
C89 C90 C93 119.4(3) . . ?
C85 C90 C93 123.2(3) . . ?
C86 C91 C92 111.8(3) . . ?
C86 C91 H91A 109.2 . . ?
C92 C91 H91A 109.2 . . ?
C86 C91 H91B 109.2 . . ?
C92 C91 H91B 109.2 . . ?
H91A C91 H91B 107.9 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C93 C94 112.5(3) . . ?
C90 C93 H93A 109.1 . . ?
C94 C93 H93A 109.1 . . ?
C90 C93 H93B 109.1 . . ?
C94 C93 H93B 109.1 . . ?
H93A C93 H93B 107.8 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 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 Ru1 C1 C2 173.4(3) . . . . ?
Cl1 Ru1 C1 C2 -92.6(3) . . . . ?
Cl2 Ru1 C1 C2 74.0(3) . . . . ?
O11 Ru1 C1 C2 -8.1(3) . . . . ?
Ru1 C1 C2 C3 -170.3(3) . . . . ?
Ru1 C1 C2 C7 6.7(5) . . . . ?
C7 C2 C3 C4 -1.5(5) . . . . ?
C1 C2 C3 C4 175.6(3) . . . . ?
C2 C3 C4 C5 0.8(6) . . . . ?
C2 C3 C4 N8 -176.1(3) . . . . ?
C3 C4 C5 C6 1.0(6) . . . . ?
N8 C4 C5 C6 177.9(4) . . . . ?
C4 C5 C6 C7 -2.1(6) . . . . ?
C5 C6 C7 O11 -177.9(4) . . . . ?
C5 C6 C7 C2 1.4(6) . . . . ?
C3 C2 C7 O11 179.8(3) . . . . ?
C1 C2 C7 O11 2.7(5) . . . . ?
C3 C2 C7 C6 0.4(5) . . . . ?
C1 C2 C7 C6 -176.7(3) . . . . ?
C5 C4 N8 O10 -8.0(5) . . . . ?
C3 C4 N8 O10 169.0(3) . . . . ?
C5 C4 N8 O9 173.9(4) . . . . ?
C3 C4 N8 O9 -9.2(5) . . . . ?
C6 C7 O11 C12 -18.8(5) . . . . ?
C2 C7 O11 C12 161.9(3) . . . . ?
C6 C7 O11 Ru1 171.3(3) . . . . ?
C2 C7 O11 Ru1 -8.1(4) . . . . ?
C7 O11 C12 C14 164.5(3) . . . . ?
Ru1 O11 C12 C14 -28.3(4) . . . . ?
C7 O11 C12 C13 -73.4(4) . . . . ?
Ru1 O11 C12 C13 93.8(3) . . . . ?
N34 C21 C22 C24 143.8(3) . . . . ?
Ru1 C21 C22 C24 -33.2(4) . . . . ?
N34 C21 C22 C30 20.4(4) . . . . ?
Ru1 C21 C22 C30 -156.6(3) . . . . ?
N34 C21 C22 C23 -95.5(3) . . . . ?
Ru1 C21 C22 C23 87.5(3) . . . . ?
C30 C22 C24 C29 -0.7(5) . . . . ?
C23 C22 C24 C29 122.4(4) . . . . ?
C21 C22 C24 C29 -117.7(4) . . . . ?
C30 C22 C24 C25 -177.6(3) . . . . ?
C23 C22 C24 C25 -54.5(4) . . . . ?
C21 C22 C24 C25 65.4(4) . . . . ?
C29 C24 C25 C26 1.5(6) . . . . ?
C22 C24 C25 C26 178.6(4) . . . . ?
C24 C25 C26 C27 -2.1(6) . . . . ?
C25 C26 C27 C28 0.9(6) . . . . ?
C26 C27 C28 C29 0.7(6) . . . . ?
C25 C24 C29 C28 0.1(5) . . . . ?
C22 C24 C29 C28 -176.9(3) . . . . ?
C27 C28 C29 C24 -1.2(6) . . . . ?
C24 C22 C30 C31 -151.1(3) . . . . ?
C23 C22 C30 C31 86.5(4) . . . . ?
C21 C22 C30 C31 -27.4(4) . . . . ?
C22 C30 C31 N34 23.5(4) . . . . ?
C22 C30 C31 C33 -95.1(4) . . . . ?
C22 C30 C31 C32 141.2(3) . . . . ?
C22 C21 N34 C35 171.0(3) . . . . ?
Ru1 C21 N34 C35 -12.6(6) . . . . ?
C22 C21 N34 C31 -6.0(4) . . . . ?
Ru1 C21 N34 C31 170.4(3) . . . . ?
C30 C31 N34 C21 -11.0(4) . . . . ?
C33 C31 N34 C21 110.2(4) . . . . ?
C32 C31 N34 C21 -129.0(3) . . . . ?
C30 C31 N34 C35 171.7(3) . . . . ?
C33 C31 N34 C35 -67.2(4) . . . . ?
C32 C31 N34 C35 53.6(4) . . . . ?
C21 N34 C35 C40 -87.2(4) . . . . ?
C31 N34 C35 C40 89.8(4) . . . . ?
C21 N34 C35 C36 94.1(4) . . . . ?
C31 N34 C35 C36 -88.8(4) . . . . ?
C40 C35 C36 C37 -5.5(5) . . . . ?
N34 C35 C36 C37 173.1(3) . . . . ?
C40 C35 C36 C41 171.4(4) . . . . ?
N34 C35 C36 C41 -10.0(5) . . . . ?
C35 C36 C37 C38 2.5(6) . . . . ?
C41 C36 C37 C38 -174.5(4) . . . . ?
C36 C37 C38 C39 0.6(7) . . . . ?
C37 C38 C39 C40 -1.0(7) . . . . ?
C36 C35 C40 C39 5.1(5) . . . . ?
N34 C35 C40 C39 -173.5(3) . . . . ?
C36 C35 C40 C43 -169.0(3) . . . . ?
N34 C35 C40 C43 12.4(5) . . . . ?
C38 C39 C40 C35 -1.8(6) . . . . ?
C38 C39 C40 C43 172.6(4) . . . . ?
C37 C36 C41 C42 58.4(5) . . . . ?
C35 C36 C41 C42 -118.5(4) . . . . ?
C35 C40 C43 C44 114.2(4) . . . . ?
C39 C40 C43 C44 -59.8(5) . . . . ?
C71 Ru2 C51 C52 -175.9(3) . . . . ?
O61 Ru2 C51 C52 1.4(3) . . . . ?
Cl11 Ru2 C51 C52 -81.0(3) . . . . ?
Cl12 Ru2 C51 C52 83.6(3) . . . . ?
Ru2 C51 C52 C53 178.3(3) . . . . ?
Ru2 C51 C52 C57 -0.8(5) . . . . ?
C57 C52 C53 C54 -1.9(5) . . . . ?
C51 C52 C53 C54 179.1(3) . . . . ?
C52 C53 C54 C55 2.6(5) . . . . ?
C52 C53 C54 N58 179.3(3) . . . . ?
C53 C54 C55 C56 -1.0(6) . . . . ?
N58 C54 C55 C56 -177.8(3) . . . . ?
C54 C55 C56 C57 -1.3(6) . . . . ?
C55 C56 C57 O61 -178.1(4) . . . . ?
C55 C56 C57 C52 1.9(6) . . . . ?
C53 C52 C57 O61 179.7(3) . . . . ?
C51 C52 C57 O61 -1.2(5) . . . . ?
C53 C52 C57 C56 -0.3(5) . . . . ?
C51 C52 C57 C56 178.8(3) . . . . ?
C53 C54 N58 O60 167.2(3) . . . . ?
C55 C54 N58 O60 -15.9(5) . . . . ?
C53 C54 N58 O59 -14.1(5) . . . . ?
C55 C54 N58 O59 162.8(3) . . . . ?
C56 C57 O61 C62 6.7(5) . . . . ?
C52 C57 O61 C62 -173.3(3) . . . . ?
C56 C57 O61 Ru2 -177.9(3) . . . . ?
C52 C57 O61 Ru2 2.1(4) . . . . ?
C57 O61 C62 C64 -167.6(4) . . . . ?
Ru2 O61 C62 C64 18.2(5) . . . . ?
C57 O61 C62 C63 70.7(4) . . . . ?
Ru2 O61 C62 C63 -103.6(3) . . . . ?
N84 C71 C72 C74 140.0(3) . . . . ?
Ru2 C71 C72 C74 -35.6(4) . . . . ?
N84 C71 C72 C80 16.5(4) . . . . ?
Ru2 C71 C72 C80 -159.1(3) . . . . ?
N84 C71 C72 C73 -97.7(4) . . . . ?
Ru2 C71 C72 C73 86.7(4) . . . . ?
C80 C72 C74 C79 -151.7(4) . . . . ?
C73 C72 C74 C79 -29.0(5) . . . . ?
C71 C72 C74 C79 91.6(4) . . . . ?
C80 C72 C74 C75 29.2(5) . . . . ?
C73 C72 C74 C75 152.0(4) . . . . ?
C71 C72 C74 C75 -87.4(4) . . . . ?
C79 C74 C75 C76 0.3(6) . . . . ?
C72 C74 C75 C76 179.4(4) . . . . ?
C74 C75 C76 C77 -0.1(7) . . . . ?
C75 C76 C77 C78 -0.2(7) . . . . ?
C76 C77 C78 C79 0.3(7) . . . . ?
C77 C78 C79 C74 -0.1(6) . . . . ?
C75 C74 C79 C78 -0.2(6) . . . . ?
C72 C74 C79 C78 -179.3(4) . . . . ?
C74 C72 C80 C81 -143.5(3) . . . . ?
C73 C72 C80 C81 92.1(4) . . . . ?
C71 C72 C80 C81 -22.1(4) . . . . ?
C72 C80 C81 N84 19.1(4) . . . . ?
C72 C80 C81 C83 137.1(3) . . . . ?
C72 C80 C81 C82 -100.0(4) . . . . ?
C72 C71 N84 C85 172.2(3) . . . . ?
Ru2 C71 N84 C85 -13.2(5) . . . . ?
C72 C71 N84 C81 -4.7(4) . . . . ?
Ru2 C71 N84 C81 170.0(3) . . . . ?
C83 C81 N84 C71 -126.7(4) . . . . ?
C82 C81 N84 C71 112.5(4) . . . . ?
C80 C81 N84 C71 -9.2(4) . . . . ?
C83 C81 N84 C85 56.3(4) . . . . ?
C82 C81 N84 C85 -64.5(4) . . . . ?
C80 C81 N84 C85 173.7(3) . . . . ?
C71 N84 C85 C86 -83.9(4) . . . . ?
C81 N84 C85 C86 92.8(4) . . . . ?
C71 N84 C85 C90 95.0(4) . . . . ?
C81 N84 C85 C90 -88.2(4) . . . . ?
C90 C85 C86 C87 3.3(5) . . . . ?
N84 C85 C86 C87 -177.8(3) . . . . ?
C90 C85 C86 C91 -171.9(3) . . . . ?
N84 C85 C86 C91 7.0(5) . . . . ?
C85 C86 C87 C88 1.3(6) . . . . ?
C91 C86 C87 C88 176.8(4) . . . . ?
C86 C87 C88 C89 -3.2(6) . . . . ?
C87 C88 C89 C90 0.7(6) . . . . ?
C88 C89 C90 C85 3.6(6) . . . . ?
C88 C89 C90 C93 -172.5(4) . . . . ?
C86 C85 C90 C89 -5.6(5) . . . . ?
N84 C85 C90 C89 175.5(3) . . . . ?
C86 C85 C90 C93 170.3(3) . . . . ?
N84 C85 C90 C93 -8.6(5) . . . . ?
C87 C86 C91 C92 -55.4(5) . . . . ?
C85 C86 C91 C92 119.8(4) . . . . ?
C89 C90 C93 C94 45.6(5) . . . . ?
C85 C90 C93 C94 -130.2(4) . . . . ?

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

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


