# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_SR400x3
_database_code_depnum_ccdc_archive 'CCDC 1937862'
loop_
_audit_author_name
_audit_author_address
'Vincent Dorcet'
;ISCR University of Rennes CNRS
France
;
_audit_update_record             
;
2019-07-02 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H28 Au Cl N2'
_chemical_formula_sum            'C20 H28 Au Cl N2'
_chemical_formula_weight         528.86
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            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                   9.5726(16)
_cell_length_b                   10.5813(19)
_cell_length_c                   20.181(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.631(6)
_cell_angle_gamma                90
_cell_volume                     2026.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9357
_cell_measurement_theta_min      2.1774
_cell_measurement_theta_max      27.5644
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            grey
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1032
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    7.397
_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  0.108
_exptl_absorpt_correction_T_max  0.284

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

_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_reflns_av_r_equivalents  0.0502
_diffrn_reflns_av_uneti/neti     0.0456
_diffrn_reflns_number            16293
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.962
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_reflns_number_total             4623
_reflns_number_gt                4182
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

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

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017_1 (Sheldrick, 2017)'
_computing_molecular_graphics    
'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            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)+6.1845P] 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         4623
_refine_ls_number_parameters     220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0695
_refine_ls_wR_factor_gt          0.0677
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.116
_refine_diff_density_min         -2.205
_refine_diff_density_rms         0.178

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



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

#------------------------------------------------------------------------------#
#               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'
Au Au -2.0133 8.8022 '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'

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 0.0786(5) 0.2597(5) 0.6259(2) 0.0202(9) Uani 1 1 d . . . . .
H1 H -0.014236 0.230430 0.628842 0.024 Uiso 1 1 calc R U . . .
C2 C 0.1183(5) 0.3802(5) 0.6185(2) 0.0218(9) Uani 1 1 d . . . . .
H2 H 0.058922 0.452434 0.615437 0.026 Uiso 1 1 calc R U . . .
C3 C 0.3114(4) 0.2591(4) 0.62266(19) 0.0116(8) Uani 1 1 d . . . . .
C4 C 0.2024(5) 0.0480(4) 0.6347(2) 0.0168(9) Uani 1 1 d . . . . .
H4 H 0.302706 0.021232 0.635071 0.020 Uiso 1 1 calc R U . . .
C5 C 0.1591(6) 0.0096(5) 0.7021(2) 0.0296(11) Uani 1 1 d . . . . .
H5A H 0.056838 0.025114 0.701228 0.035 Uiso 1 1 calc R U . . .
H5B H 0.209640 0.063634 0.737532 0.035 Uiso 1 1 calc R U . . .
C6 C 0.1907(7) -0.1315(6) 0.7200(3) 0.0423(15) Uani 1 1 d . . . . .
H6A H 0.265013 -0.161218 0.693997 0.051 Uiso 1 1 calc R U . . .
H6B H 0.229633 -0.136316 0.767939 0.051 Uiso 1 1 calc R U . . .
C7 C 0.0654(8) -0.2230(7) 0.7075(3) 0.0528(18) Uani 1 1 d . . . . .
H7A H 0.103431 -0.310107 0.708479 0.063 Uiso 1 1 calc R U . . .
H7B H 0.010112 -0.215259 0.745432 0.063 Uiso 1 1 calc R U . . .
C8 C -0.0346(7) -0.2080(6) 0.6440(4) 0.0481(17) Uani 1 1 d . . . . .
H8A H -0.070765 -0.120297 0.642415 0.058 Uiso 1 1 calc R U . . .
H8B H -0.115922 -0.264708 0.646591 0.058 Uiso 1 1 calc R U . . .
C9 C 0.0213(7) -0.2343(5) 0.5782(3) 0.0379(13) Uani 1 1 d . . . . .
H9A H 0.054821 -0.322856 0.578873 0.045 Uiso 1 1 calc R U . . .
H9B H -0.058177 -0.227118 0.541637 0.045 Uiso 1 1 calc R U . . .
C10 C 0.1389(6) -0.1499(5) 0.5618(3) 0.0273(11) Uani 1 1 d . . . . .
H10A H 0.151957 -0.164603 0.514578 0.033 Uiso 1 1 calc R U . . .
H10B H 0.226931 -0.176254 0.589786 0.033 Uiso 1 1 calc R U . . .
C11 C 0.1191(5) -0.0072(4) 0.5717(2) 0.0208(9) Uani 1 1 d . . . . .
H11A H 0.146833 0.037781 0.532461 0.025 Uiso 1 1 calc R U . . .
H11B H 0.017709 0.009600 0.572881 0.025 Uiso 1 1 calc R U . . .
C12 C 0.3459(4) 0.4903(4) 0.6082(2) 0.0156(8) Uani 1 1 d . . . . .
C13 C 0.3412(4) 0.5441(4) 0.5452(2) 0.0173(9) Uani 1 1 d . . . . .
C14 C 0.4186(5) 0.6519(5) 0.5392(2) 0.0223(10) Uani 1 1 d . . . . .
H14 H 0.417803 0.688823 0.496218 0.027 Uiso 1 1 calc R U . . .
C15 C 0.4987(5) 0.7091(4) 0.5942(3) 0.0248(10) Uani 1 1 d . . . . .
C16 C 0.5005(5) 0.6510(5) 0.6562(3) 0.0245(10) Uani 1 1 d . . . . .
H16 H 0.555628 0.687445 0.694000 0.029 Uiso 1 1 calc R U . . .
C17 C 0.4245(5) 0.5416(4) 0.6647(2) 0.0196(9) Uani 1 1 d . . . . .
C18 C 0.2534(5) 0.4885(5) 0.4847(2) 0.0282(11) Uani 1 1 d . . . . .
H18A H 0.153464 0.504500 0.487262 0.042 Uiso 1 1 calc R U . . .
H18B H 0.269877 0.397163 0.483386 0.042 Uiso 1 1 calc R U . . .
H18C H 0.279929 0.527614 0.444174 0.042 Uiso 1 1 calc R U . . .
C19 C 0.5760(7) 0.8300(6) 0.5859(4) 0.0452(16) Uani 1 1 d . . . . .
H19A H 0.508407 0.896002 0.569367 0.068 Uiso 1 1 calc R U . . .
H19B H 0.642941 0.817244 0.553703 0.068 Uiso 1 1 calc R U . . .
H19C H 0.627154 0.855678 0.629044 0.068 Uiso 1 1 calc R U . . .
C20 C 0.4263(6) 0.4821(6) 0.7325(2) 0.0319(12) Uani 1 1 d . . . . .
H20A H 0.329390 0.471671 0.742255 0.048 Uiso 1 1 calc R U . . .
H20B H 0.478447 0.536587 0.766445 0.048 Uiso 1 1 calc R U . . .
H20C H 0.472268 0.399304 0.732908 0.048 Uiso 1 1 calc R U . . .
Au1 Au 0.50989(2) 0.20436(2) 0.62194(2) 0.01447(6) Uani 1 1 d . . . . .
Cl1 Cl 0.73646(11) 0.13783(12) 0.62127(7) 0.0280(3) Uani 1 1 d . . . . .
N1 N 0.1991(4) 0.1868(3) 0.62862(19) 0.0160(7) Uani 1 1 d . . . . .
N2 N 0.2619(4) 0.3791(4) 0.61599(17) 0.0149(7) 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 C2 1.344(7) . ?
C1 N1 1.383(6) . ?
C1 H1 0.9500 . ?
C2 N2 1.382(5) . ?
C2 H2 0.9500 . ?
C3 N1 1.338(5) . ?
C3 N2 1.356(6) . ?
C3 Au1 1.988(4) . ?
C4 N1 1.474(6) . ?
C4 C11 1.525(6) . ?
C4 C5 1.528(6) . ?
C4 H4 1.0000 . ?
C5 C6 1.557(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.537(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.503(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.520(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.508(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.539(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.388(6) . ?
C12 C17 1.390(6) . ?
C12 N2 1.446(6) . ?
C13 C14 1.374(6) . ?
C13 C18 1.507(6) . ?
C14 C15 1.400(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(8) . ?
C15 C19 1.498(7) . ?
C16 C17 1.390(7) . ?
C16 H16 0.9500 . ?
C17 C20 1.504(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Au1 Cl1 2.2820(12) . ?

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
C2 C1 N1 106.6(4) . . ?
C2 C1 H1 126.7 . . ?
N1 C1 H1 126.7 . . ?
C1 C2 N2 107.1(4) . . ?
C1 C2 H2 126.5 . . ?
N2 C2 H2 126.5 . . ?
N1 C3 N2 105.7(4) . . ?
N1 C3 Au1 127.9(3) . . ?
N2 C3 Au1 126.4(3) . . ?
N1 C4 C11 108.0(3) . . ?
N1 C4 C5 109.5(4) . . ?
C11 C4 C5 117.8(4) . . ?
N1 C4 H4 107.0 . . ?
C11 C4 H4 107.0 . . ?
C5 C4 H4 107.0 . . ?
C4 C5 C6 113.2(5) . . ?
C4 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.8 . . ?
C7 C6 C5 116.3(6) . . ?
C7 C6 H6A 108.2 . . ?
C5 C6 H6A 108.2 . . ?
C7 C6 H6B 108.2 . . ?
C5 C6 H6B 108.2 . . ?
H6A C6 H6B 107.4 . . ?
C8 C7 C6 117.9(5) . . ?
C8 C7 H7A 107.8 . . ?
C6 C7 H7A 107.8 . . ?
C8 C7 H7B 107.8 . . ?
C6 C7 H7B 107.8 . . ?
H7A C7 H7B 107.2 . . ?
C7 C8 C9 117.9(6) . . ?
C7 C8 H8A 107.8 . . ?
C9 C8 H8A 107.8 . . ?
C7 C8 H8B 107.8 . . ?
C9 C8 H8B 107.8 . . ?
H8A C8 H8B 107.2 . . ?
C10 C9 C8 116.3(5) . . ?
C10 C9 H9A 108.2 . . ?
C8 C9 H9A 108.2 . . ?
C10 C9 H9B 108.2 . . ?
C8 C9 H9B 108.2 . . ?
H9A C9 H9B 107.4 . . ?
C9 C10 C11 116.4(5) . . ?
C9 C10 H10A 108.2 . . ?
C11 C10 H10A 108.2 . . ?
C9 C10 H10B 108.2 . . ?
C11 C10 H10B 108.2 . . ?
H10A C10 H10B 107.3 . . ?
C4 C11 C10 115.1(4) . . ?
C4 C11 H11A 108.5 . . ?
C10 C11 H11A 108.5 . . ?
C4 C11 H11B 108.5 . . ?
C10 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C13 C12 C17 122.6(4) . . ?
C13 C12 N2 118.8(4) . . ?
C17 C12 N2 118.5(4) . . ?
C14 C13 C12 118.0(4) . . ?
C14 C13 C18 120.1(4) . . ?
C12 C13 C18 121.9(4) . . ?
C13 C14 C15 122.2(5) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C16 C15 C14 117.5(4) . . ?
C16 C15 C19 122.0(5) . . ?
C14 C15 C19 120.4(5) . . ?
C17 C16 C15 122.3(4) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C12 C17 C16 117.3(4) . . ?
C12 C17 C20 121.5(4) . . ?
C16 C17 C20 121.2(4) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C3 Au1 Cl1 178.95(12) . . ?
C3 N1 C1 110.7(4) . . ?
C3 N1 C4 124.6(4) . . ?
C1 N1 C4 124.6(4) . . ?
C3 N2 C2 109.9(4) . . ?
C3 N2 C12 125.5(3) . . ?
C2 N2 C12 124.6(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 0.6(5) . . . . ?
N1 C4 C5 C6 -167.3(4) . . . . ?
C11 C4 C5 C6 68.9(6) . . . . ?
C4 C5 C6 C7 -100.1(6) . . . . ?
C5 C6 C7 C8 41.9(9) . . . . ?
C6 C7 C8 C9 66.0(9) . . . . ?
C7 C8 C9 C10 -62.5(7) . . . . ?
C8 C9 C10 C11 -46.5(7) . . . . ?
N1 C4 C11 C10 166.7(4) . . . . ?
C5 C4 C11 C10 -68.7(6) . . . . ?
C9 C10 C11 C4 102.7(5) . . . . ?
C17 C12 C13 C14 0.5(7) . . . . ?
N2 C12 C13 C14 178.1(4) . . . . ?
C17 C12 C13 C18 -178.9(4) . . . . ?
N2 C12 C13 C18 -1.2(6) . . . . ?
C12 C13 C14 C15 -1.2(7) . . . . ?
C18 C13 C14 C15 178.2(4) . . . . ?
C13 C14 C15 C16 1.5(7) . . . . ?
C13 C14 C15 C19 -177.1(5) . . . . ?
C14 C15 C16 C17 -1.2(7) . . . . ?
C19 C15 C16 C17 177.4(5) . . . . ?
C13 C12 C17 C16 -0.2(7) . . . . ?
N2 C12 C17 C16 -177.8(4) . . . . ?
C13 C12 C17 C20 179.3(4) . . . . ?
N2 C12 C17 C20 1.6(7) . . . . ?
C15 C16 C17 C12 0.5(7) . . . . ?
C15 C16 C17 C20 -178.9(5) . . . . ?
N2 C3 N1 C1 -0.1(5) . . . . ?
Au1 C3 N1 C1 -179.1(3) . . . . ?
N2 C3 N1 C4 177.8(4) . . . . ?
Au1 C3 N1 C4 -1.2(6) . . . . ?
C2 C1 N1 C3 -0.3(5) . . . . ?
C2 C1 N1 C4 -178.2(4) . . . . ?
C11 C4 N1 C3 -113.0(4) . . . . ?
C5 C4 N1 C3 117.5(5) . . . . ?
C11 C4 N1 C1 64.6(5) . . . . ?
C5 C4 N1 C1 -64.8(5) . . . . ?
N1 C3 N2 C2 0.5(5) . . . . ?
Au1 C3 N2 C2 179.5(3) . . . . ?
N1 C3 N2 C12 179.8(4) . . . . ?
Au1 C3 N2 C12 -1.1(6) . . . . ?
C1 C2 N2 C3 -0.7(5) . . . . ?
C1 C2 N2 C12 180.0(4) . . . . ?
C13 C12 N2 C3 103.3(5) . . . . ?
C17 C12 N2 C3 -79.0(5) . . . . ?
C13 C12 N2 C2 -77.5(6) . . . . ?
C17 C12 N2 C2 100.2(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 Cl1 0.95 2.57 3.509(5) 172.3 1_455 yes

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR SR400X3                                                #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_FK480_2
_database_code_depnum_ccdc_archive 'CCDC 1938686'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2019-07-05 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 01 juillet 2019                                          #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C31 H34 B F5 N2'
_chemical_formula_sum            'C31 H34 B F5 N2'
_chemical_formula_weight         540.41
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            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'


_diffrn_orient_matrix_UB_11      0.0929090
_diffrn_orient_matrix_UB_21      -0.0109511
_diffrn_orient_matrix_UB_31      -0.0531951
_diffrn_orient_matrix_UB_12      0.0071128
_diffrn_orient_matrix_UB_22      -0.0461196
_diffrn_orient_matrix_UB_32      0.0219174
_diffrn_orient_matrix_UB_13      -0.0236333
_diffrn_orient_matrix_UB_23      -0.0294633
_diffrn_orient_matrix_UB_33      -0.0543284

_cell_length_a                   9.3875(17)
_cell_length_b                   19.402(3)
_cell_length_c                   15.257(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.302(10)
_cell_angle_gamma                90
_cell_volume                     2749.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    8874
_cell_measurement_theta_min      2.4035
_cell_measurement_theta_max      27.5613
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.670
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1136
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.099
_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  0.506
_exptl_absorpt_correction_T_max  0.988

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

_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
_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_reflns_av_r_equivalents  0.0909
_diffrn_reflns_av_uneti/neti     0.0819
_diffrn_reflns_number            21188
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.431
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.972
_reflns_number_total             6168
_reflns_number_gt                4164
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

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

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            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)+(0.1857P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6168
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0893
_refine_ls_wR_factor_ref         0.2646
_refine_ls_wR_factor_gt          0.2275
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.107

#------------------------------------------------------------------------------#
#               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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
F1 F 0.0474(2) 0.25671(9) 0.23247(11) 0.0393(5) Uani 1 1 d . . . . .
N1 N 0.3481(2) 0.30233(11) 0.07997(15) 0.0252(5) Uani 1 1 d . . . . .
N2 N 0.1378(2) 0.25507(10) 0.07212(14) 0.0207(5) Uani 1 1 d . . . . .
C1 C 0.2758(3) 0.24982(13) 0.10832(18) 0.0245(6) Uani 1 1 d . . . . .
H1 H 0.315527 0.214564 0.147650 0.029 Uiso 1 1 calc R U . . .
C2 C 0.2525(3) 0.34203(14) 0.02352(19) 0.0281(6) Uani 1 1 d . . . . .
H2 H 0.275164 0.382622 -0.006446 0.034 Uiso 1 1 calc R U . . .
C3 C 0.1221(3) 0.31279(13) 0.01878(18) 0.0251(6) Uani 1 1 d . . . . .
H3 H 0.035355 0.328801 -0.014898 0.030 Uiso 1 1 calc R U . . .
C4 C 0.5063(3) 0.31344(14) 0.1057(2) 0.0308(7) Uani 1 1 d . . . . .
H4 H 0.536867 0.282455 0.157364 0.037 Uiso 1 1 calc R U . . .
C5 C 0.5311(4) 0.38707(16) 0.1399(2) 0.0366(7) Uani 1 1 d . . . . .
H5A H 0.485816 0.392472 0.194184 0.044 Uiso 1 1 calc R U . . .
H5B H 0.482503 0.419311 0.094851 0.044 Uiso 1 1 calc R U . . .
C6 C 0.6908(4) 0.40710(18) 0.1608(2) 0.0434(8) Uani 1 1 d . . . . .
H6 H 0.705803 0.431262 0.218594 0.052 Uiso 1 1 calc R U . . .
H11 H 0.748741 0.364305 0.167557 0.052 Uiso 1 1 calc R U . . .
C7 C 0.7478(4) 0.45241(18) 0.0930(3) 0.0487(9) Uani 1 1 d . . . . .
H7A H 0.845822 0.467517 0.118378 0.058 Uiso 1 1 calc R U . . .
H7B H 0.686763 0.494195 0.084952 0.058 Uiso 1 1 calc R U . . .
C8 C 0.7557(4) 0.4224(2) 0.0022(3) 0.0595(11) Uani 1 1 d . . . . .
H8A H 0.815526 0.380197 0.009917 0.071 Uiso 1 1 calc R U . . .
H8B H 0.806286 0.455881 -0.031352 0.071 Uiso 1 1 calc R U . . .
C9 C 0.6114(5) 0.4040(3) -0.0542(3) 0.0645(12) Uani 1 1 d . . . . .
H9A H 0.534612 0.431416 -0.032651 0.077 Uiso 1 1 calc R U . . .
H9B H 0.615841 0.418160 -0.116041 0.077 Uiso 1 1 calc R U . . .
C10 C 0.5680(4) 0.3276(2) -0.0544(2) 0.0545(11) Uani 1 1 d . . . . .
H10A H 0.465142 0.324308 -0.079950 0.065 Uiso 1 1 calc R U . . .
H10B H 0.623633 0.302798 -0.094943 0.065 Uiso 1 1 calc R U . . .
C11 C 0.5879(3) 0.28988(16) 0.0326(3) 0.0446(9) Uani 1 1 d . . . . .
H11A H 0.691735 0.291227 0.056339 0.054 Uiso 1 1 calc R U . . .
H11B H 0.562617 0.240978 0.020080 0.054 Uiso 1 1 calc R U . . .
C12 C 0.0261(3) 0.20861(12) 0.09020(17) 0.0208(5) Uani 1 1 d . . . . .
C13 C -0.0159(3) 0.21001(13) 0.17343(18) 0.0254(6) Uani 1 1 d . . . . .
C14 C -0.1179(3) 0.16640(14) 0.19838(18) 0.0260(6) Uani 1 1 d . . . . .
H14 H -0.145537 0.169582 0.255741 0.031 Uiso 1 1 calc R U . . .
C15 C -0.1802(3) 0.11734(13) 0.13794(17) 0.0226(5) Uani 1 1 d . . . . .
C16 C -0.1393(3) 0.11599(12) 0.05346(16) 0.0190(5) Uani 1 1 d . . . . .
H16 H -0.183153 0.083139 0.011906 0.023 Uiso 1 1 calc R U . . .
C17 C -0.2884(3) 0.06774(15) 0.16437(19) 0.0304(6) Uani 1 1 d . . . . .
H17A H -0.263432 0.056336 0.227290 0.046 Uiso 1 1 calc R U . . .
H17B H -0.288411 0.025619 0.128919 0.046 Uiso 1 1 calc R U . . .
H17C H -0.384303 0.088772 0.154220 0.046 Uiso 1 1 calc R U . . .
C18 C -0.0365(3) 0.16084(12) 0.02735(16) 0.0190(5) Uani 1 1 d . . . . .
C19 C 0.0105(3) 0.15840(12) -0.06397(15) 0.0173(5) Uani 1 1 d . . . . .
H19 H 0.000349 0.206277 -0.088328 0.021 Uiso 1 1 calc R U . . .
C20 C -0.0858(3) 0.11221(12) -0.12910(16) 0.0180(5) Uani 1 1 d . . . . .
C21 C -0.2087(3) 0.13948(12) -0.17774(17) 0.0226(6) Uani 1 1 d . . . . .
H21 H -0.231585 0.186712 -0.171033 0.027 Uiso 1 1 calc R U . . .
C22 C -0.2991(3) 0.09854(14) -0.23625(18) 0.0271(6) Uani 1 1 d . . . . .
H22 H -0.383003 0.117932 -0.269327 0.033 Uiso 1 1 calc R U . . .
C23 C -0.2671(3) 0.02908(14) -0.24667(18) 0.0272(6) Uani 1 1 d . . . . .
H23 H -0.329541 0.000901 -0.286096 0.033 Uiso 1 1 calc R U . . .
C24 C -0.1438(3) 0.00170(13) -0.19911(17) 0.0263(6) Uani 1 1 d . . . . .
H24 H -0.120752 -0.045470 -0.206113 0.032 Uiso 1 1 calc R U . . .
C25 C -0.0534(3) 0.04293(12) -0.14106(17) 0.0224(5) Uani 1 1 d . . . . .
H25 H 0.031664 0.023733 -0.109041 0.027 Uiso 1 1 calc R U . . .
C26 C 0.1695(3) 0.13939(12) -0.05783(16) 0.0195(5) Uani 1 1 d . . . . .
C27 C 0.2335(3) 0.09242(12) 0.00464(17) 0.0229(6) Uani 1 1 d . . . . .
H27 H 0.177988 0.072061 0.045142 0.028 Uiso 1 1 calc R U . . .
C28 C 0.3766(3) 0.07511(14) 0.0084(2) 0.0291(6) Uani 1 1 d . . . . .
H28 H 0.419162 0.043259 0.051763 0.035 Uiso 1 1 calc R U . . .
C29 C 0.4586(3) 0.10389(14) -0.0506(2) 0.0315(7) Uani 1 1 d . . . . .
H29 H 0.556830 0.091313 -0.048580 0.038 Uiso 1 1 calc R U . . .
C30 C 0.3965(3) 0.15102(15) -0.1123(2) 0.0319(7) Uani 1 1 d . . . . .
H30 H 0.452857 0.171478 -0.152251 0.038 Uiso 1 1 calc R U . . .
C31 C 0.2523(3) 0.16884(13) -0.11649(18) 0.0249(6) Uani 1 1 d . . . . .
H31 H 0.210328 0.201132 -0.159431 0.030 Uiso 1 1 calc R U . . .
F2 F 0.5558(3) 0.19857(10) 0.27541(15) 0.0566(6) Uani 1 1 d . . . . .
F3 F 0.3716(3) 0.12805(10) 0.22760(13) 0.0583(7) Uani 1 1 d . . . . .
F4 F 0.3744(2) 0.18842(9) 0.35609(14) 0.0444(5) Uani 1 1 d . . . . .
F5 F 0.5256(2) 0.09877(9) 0.34935(12) 0.0444(5) Uani 1 1 d . . . . .
B1 B 0.4570(4) 0.15300(16) 0.3025(2) 0.0316(7) 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
F1 C13 1.353(3) . ?
N1 C1 1.330(3) . ?
N1 C2 1.385(4) . ?
N1 C4 1.496(3) . ?
N2 C1 1.337(3) . ?
N2 C3 1.380(3) . ?
N2 C12 1.440(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.342(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C11 1.512(5) . ?
C4 C5 1.527(4) . ?
C4 H4 1.0000 . ?
C5 C6 1.537(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.513(5) . ?
C6 H6 0.9900 . ?
C6 H11 0.9900 . ?
C7 C8 1.514(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.539(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.537(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.504(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.383(4) . ?
C12 C18 1.401(3) . ?
C13 C14 1.373(4) . ?
C14 C15 1.394(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(4) . ?
C15 C17 1.497(4) . ?
C16 C18 1.399(3) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.522(3) . ?
C19 C26 1.527(3) . ?
C19 C20 1.532(3) . ?
C19 H19 1.0000 . ?
C20 C21 1.384(3) . ?
C20 C25 1.396(3) . ?
C21 C22 1.388(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.390(4) . ?
C26 C27 1.391(4) . ?
C27 C28 1.378(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
F2 B1 1.387(4) . ?
F3 B1 1.385(4) . ?
F4 B1 1.388(4) . ?
F5 B1 1.378(4) . ?

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 N1 C2 108.3(2) . . ?
C1 N1 C4 124.0(2) . . ?
C2 N1 C4 127.8(2) . . ?
C1 N2 C3 108.7(2) . . ?
C1 N2 C12 124.2(2) . . ?
C3 N2 C12 127.0(2) . . ?
N1 C1 N2 108.5(2) . . ?
N1 C1 H1 125.8 . . ?
N2 C1 H1 125.8 . . ?
C3 C2 N1 107.6(2) . . ?
C3 C2 H2 126.2 . . ?
N1 C2 H2 126.2 . . ?
C2 C3 N2 107.0(2) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
N1 C4 C11 110.6(2) . . ?
N1 C4 C5 108.7(2) . . ?
C11 C4 C5 117.8(2) . . ?
N1 C4 H4 106.3 . . ?
C11 C4 H4 106.3 . . ?
C5 C4 H4 106.3 . . ?
C4 C5 C6 113.8(3) . . ?
C4 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
C6 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C7 C6 C5 115.8(3) . . ?
C7 C6 H6 108.3 . . ?
C5 C6 H6 108.3 . . ?
C7 C6 H11 108.3 . . ?
C5 C6 H11 108.3 . . ?
H6 C6 H11 107.4 . . ?
C6 C7 C8 118.1(3) . . ?
C6 C7 H7A 107.8 . . ?
C8 C7 H7A 107.8 . . ?
C6 C7 H7B 107.8 . . ?
C8 C7 H7B 107.8 . . ?
H7A C7 H7B 107.1 . . ?
C7 C8 C9 116.4(3) . . ?
C7 C8 H8A 108.2 . . ?
C9 C8 H8A 108.2 . . ?
C7 C8 H8B 108.2 . . ?
C9 C8 H8B 108.2 . . ?
H8A C8 H8B 107.3 . . ?
C10 C9 C8 115.9(4) . . ?
C10 C9 H9A 108.3 . . ?
C8 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
C8 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C11 C10 C9 117.9(3) . . ?
C11 C10 H10A 107.8 . . ?
C9 C10 H10A 107.8 . . ?
C11 C10 H10B 107.8 . . ?
C9 C10 H10B 107.8 . . ?
H10A C10 H10B 107.2 . . ?
C10 C11 C4 119.5(3) . . ?
C10 C11 H11A 107.4 . . ?
C4 C11 H11A 107.4 . . ?
C10 C11 H11B 107.4 . . ?
C4 C11 H11B 107.4 . . ?
H11A C11 H11B 107.0 . . ?
C13 C12 C18 119.7(2) . . ?
C13 C12 N2 118.4(2) . . ?
C18 C12 N2 121.9(2) . . ?
F1 C13 C14 119.0(2) . . ?
F1 C13 C12 118.0(2) . . ?
C14 C13 C12 123.0(2) . . ?
C13 C14 C15 118.7(2) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C14 C15 C16 118.6(2) . . ?
C14 C15 C17 119.8(2) . . ?
C16 C15 C17 121.6(2) . . ?
C15 C16 C18 122.9(2) . . ?
C15 C16 H16 118.5 . . ?
C18 C16 H16 118.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 C12 117.1(2) . . ?
C16 C18 C19 123.0(2) . . ?
C12 C18 C19 119.9(2) . . ?
C18 C19 C26 111.19(19) . . ?
C18 C19 C20 113.0(2) . . ?
C26 C19 C20 112.22(19) . . ?
C18 C19 H19 106.7 . . ?
C26 C19 H19 106.7 . . ?
C20 C19 H19 106.7 . . ?
C21 C20 C25 118.6(2) . . ?
C21 C20 C19 119.5(2) . . ?
C25 C20 C19 121.9(2) . . ?
C20 C21 C22 120.7(2) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C23 120.3(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 119.3(2) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 120.2(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 120.9(2) . . ?
C24 C25 H25 119.5 . . ?
C20 C25 H25 119.5 . . ?
C31 C26 C27 118.9(2) . . ?
C31 C26 C19 119.6(2) . . ?
C27 C26 C19 121.5(2) . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 120.3(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 119.4(3) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 120.6(3) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C26 120.0(2) . . ?
C30 C31 H31 120.0 . . ?
C26 C31 H31 120.0 . . ?
F5 B1 F3 109.4(2) . . ?
F5 B1 F2 111.0(3) . . ?
F3 B1 F2 108.0(3) . . ?
F5 B1 F4 109.4(3) . . ?
F3 B1 F4 110.7(3) . . ?
F2 B1 F4 108.3(2) . . ?

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
C2 N1 C1 N2 -0.3(3) . . . . ?
C4 N1 C1 N2 -179.4(2) . . . . ?
C3 N2 C1 N1 0.2(3) . . . . ?
C12 N2 C1 N1 -177.6(2) . . . . ?
C1 N1 C2 C3 0.3(3) . . . . ?
C4 N1 C2 C3 179.3(3) . . . . ?
N1 C2 C3 N2 -0.2(3) . . . . ?
C1 N2 C3 C2 0.0(3) . . . . ?
C12 N2 C3 C2 177.7(2) . . . . ?
C1 N1 C4 C11 101.0(3) . . . . ?
C2 N1 C4 C11 -77.9(3) . . . . ?
C1 N1 C4 C5 -128.2(3) . . . . ?
C2 N1 C4 C5 52.9(4) . . . . ?
N1 C4 C5 C6 -174.9(3) . . . . ?
C11 C4 C5 C6 -48.1(4) . . . . ?
C4 C5 C6 C7 103.0(4) . . . . ?
C5 C6 C7 C8 -66.5(5) . . . . ?
C6 C7 C8 C9 65.1(5) . . . . ?
C7 C8 C9 C10 -99.3(5) . . . . ?
C8 C9 C10 C11 43.9(5) . . . . ?
C9 C10 C11 C4 62.0(4) . . . . ?
N1 C4 C11 C10 66.3(3) . . . . ?
C5 C4 C11 C10 -59.6(4) . . . . ?
C1 N2 C12 C13 69.2(3) . . . . ?
C3 N2 C12 C13 -108.1(3) . . . . ?
C1 N2 C12 C18 -108.4(3) . . . . ?
C3 N2 C12 C18 74.3(3) . . . . ?
C18 C12 C13 F1 179.8(2) . . . . ?
N2 C12 C13 F1 2.1(4) . . . . ?
C18 C12 C13 C14 -0.2(4) . . . . ?
N2 C12 C13 C14 -177.8(2) . . . . ?
F1 C13 C14 C15 -178.5(2) . . . . ?
C12 C13 C14 C15 1.4(4) . . . . ?
C13 C14 C15 C16 -1.9(4) . . . . ?
C13 C14 C15 C17 178.1(3) . . . . ?
C14 C15 C16 C18 1.2(4) . . . . ?
C17 C15 C16 C18 -178.8(2) . . . . ?
C15 C16 C18 C12 0.0(3) . . . . ?
C15 C16 C18 C19 178.7(2) . . . . ?
C13 C12 C18 C16 -0.5(4) . . . . ?
N2 C12 C18 C16 177.0(2) . . . . ?
C13 C12 C18 C19 -179.2(2) . . . . ?
N2 C12 C18 C19 -1.7(3) . . . . ?
C16 C18 C19 C26 -116.0(2) . . . . ?
C12 C18 C19 C26 62.6(3) . . . . ?
C16 C18 C19 C20 11.2(3) . . . . ?
C12 C18 C19 C20 -170.2(2) . . . . ?
C18 C19 C20 C21 87.0(3) . . . . ?
C26 C19 C20 C21 -146.4(2) . . . . ?
C18 C19 C20 C25 -93.0(3) . . . . ?
C26 C19 C20 C25 33.7(3) . . . . ?
C25 C20 C21 C22 0.9(4) . . . . ?
C19 C20 C21 C22 -179.0(2) . . . . ?
C20 C21 C22 C23 0.1(4) . . . . ?
C21 C22 C23 C24 -0.8(4) . . . . ?
C22 C23 C24 C25 0.5(4) . . . . ?
C23 C24 C25 C20 0.6(4) . . . . ?
C21 C20 C25 C24 -1.3(4) . . . . ?
C19 C20 C25 C24 178.7(2) . . . . ?
C18 C19 C26 C31 -144.6(2) . . . . ?
C20 C19 C26 C31 87.8(3) . . . . ?
C18 C19 C26 C27 36.2(3) . . . . ?
C20 C19 C26 C27 -91.4(3) . . . . ?
C31 C26 C27 C28 -0.1(4) . . . . ?
C19 C26 C27 C28 179.1(2) . . . . ?
C26 C27 C28 C29 -0.5(4) . . . . ?
C27 C28 C29 C30 1.1(4) . . . . ?
C28 C29 C30 C31 -1.0(4) . . . . ?
C29 C30 C31 C26 0.4(4) . . . . ?
C27 C26 C31 C30 0.2(4) . . . . ?
C19 C26 C31 C30 -179.0(2) . . . . ?

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

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


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

data_FK446
_database_code_depnum_ccdc_archive 'CCDC 1938684'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2019-07-05 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C56 H64 Cl2 N4 Ru'
_chemical_formula_sum            'C56 H64 Cl2 N4 Ru'
_chemical_formula_weight         965.08
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.709(2)
_cell_length_b                   35.361(4)
_cell_length_c                   16.4229(17)
_cell_angle_alpha                90
_cell_angle_beta                 104.021(4)
_cell_angle_gamma                90
_cell_volume                     11105(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9340
_cell_measurement_theta_min      2.5201
_cell_measurement_theta_max      27.4846
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4048
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.415
_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  0.791
_exptl_absorpt_correction_T_max  0.936

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

_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
_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_reflns_av_r_equivalents  0.0372
_diffrn_reflns_av_uneti/neti     0.0368
_diffrn_reflns_number            97591
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.149
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_reflns_number_total             25363
_reflns_number_gt                21968
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

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

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            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)+(0.0855P)²+56.9186P] 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         25363
_refine_ls_number_parameters     1016
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0745
_refine_ls_wR_factor_ref         0.1981
_refine_ls_wR_factor_gt          0.1900
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         2.850
_refine_diff_density_min         -1.597
_refine_diff_density_rms         0.125

#------------------------------------------------------------------------------#
#               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'
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 0.09222(2) 0.60361(2) 0.36433(2) 0.01975(9) Uani 1 1 d . . . . .
Cl1 Cl -0.00661(6) 0.56654(4) 0.37766(8) 0.0397(3) Uani 1 1 d . . . . .
Cl2 Cl 0.19551(6) 0.64192(3) 0.40129(8) 0.0370(3) Uani 1 1 d . . . . .
C1 C 0.0361(2) 0.64900(13) 0.3981(3) 0.0293(9) Uani 1 1 d . . . . .
N2 N -0.0030(2) 0.67729(12) 0.3533(2) 0.0401(10) Uani 1 1 d . . . . .
C3 C -0.0183(3) 0.68472(13) 0.2638(3) 0.0362(11) Uani 1 1 d . . . . .
C4 C 0.0248(3) 0.70880(14) 0.2335(4) 0.0461(13) Uani 1 1 d . . . . .
C5 C 0.0059(4) 0.71714(16) 0.1476(4) 0.0544(16) Uani 1 1 d . . . . .
H5 H 0.034907 0.733408 0.124779 0.065 Uiso 1 1 calc R U . . .
C6 C -0.0534(4) 0.70254(16) 0.0954(3) 0.0493(15) Uani 1 1 d . . . . .
C7 C -0.0957(3) 0.67948(16) 0.1290(4) 0.0481(13) Uani 1 1 d . . . . .
H7 H -0.137115 0.669573 0.093090 0.058 Uiso 1 1 calc R U . . .
C8 C -0.0798(3) 0.67011(15) 0.2142(3) 0.0411(12) Uani 1 1 d . . . . .
C9 C 0.0900(4) 0.72522(18) 0.2902(5) 0.0672(19) Uani 1 1 d . . . . .
H9A H 0.113600 0.741536 0.257396 0.101 Uiso 1 1 calc R U . . .
H9B H 0.077305 0.740107 0.334593 0.101 Uiso 1 1 calc R U . . .
H9C H 0.121506 0.704666 0.315450 0.101 Uiso 1 1 calc R U . . .
C10 C -0.0718(5) 0.7110(2) 0.0023(4) 0.071(2) Uani 1 1 d . . . . .
H10A H -0.115592 0.698210 -0.024580 0.106 Uiso 1 1 calc R U . . .
H10B H -0.077370 0.738338 -0.006416 0.106 Uiso 1 1 calc R U . . .
H10C H -0.034240 0.701884 -0.022389 0.106 Uiso 1 1 calc R U . . .
C11 C -0.1272(3) 0.6449(2) 0.2500(4) 0.0578(16) Uani 1 1 d . . . . .
H11A H -0.167698 0.637579 0.205277 0.087 Uiso 1 1 calc R U . . .
H11B H -0.101475 0.622219 0.274092 0.087 Uiso 1 1 calc R U . . .
H11C H -0.143089 0.658592 0.293842 0.087 Uiso 1 1 calc R U . . .
C12 C -0.0339(4) 0.69927(19) 0.4046(3) 0.0559(17) Uani 1 1 d . . . . .
H12 H -0.063333 0.720592 0.387934 0.067 Uiso 1 1 calc R U . . .
C13 C -0.0143(3) 0.68473(19) 0.4814(3) 0.0557(17) Uani 1 1 d . . . . .
H13 H -0.027437 0.693618 0.530017 0.067 Uiso 1 1 calc R U . . .
N14 N 0.0287(2) 0.65417(13) 0.4772(2) 0.0387(10) Uani 1 1 d . . . . .
C15 C 0.0587(3) 0.62898(17) 0.5490(3) 0.0417(12) Uani 1 1 d . . . . .
H15 H 0.078311 0.606931 0.524217 0.050 Uiso 1 1 calc R U . . .
C16 C -0.0014(3) 0.61275(19) 0.5827(3) 0.0478(14) Uani 1 1 d . . . . .
H16A H -0.031705 0.597356 0.537961 0.057 Uiso 1 1 calc R U . . .
H16B H -0.030002 0.634044 0.595074 0.057 Uiso 1 1 calc R U . . .
C17 C 0.0210(3) 0.58813(19) 0.6623(3) 0.0479(13) Uani 1 1 d . . . . .
H17A H -0.008969 0.565286 0.654710 0.057 Uiso 1 1 calc R U . . .
H17B H 0.069661 0.579639 0.667310 0.057 Uiso 1 1 calc R U . . .
C18 C 0.0172(4) 0.6070(2) 0.7443(4) 0.0562(16) Uani 1 1 d . . . . .
H18A H -0.031459 0.615814 0.738670 0.067 Uiso 1 1 calc R U . . .
H18B H 0.026855 0.587575 0.789003 0.067 Uiso 1 1 calc R U . . .
C19 C 0.0647(5) 0.6395(3) 0.7731(4) 0.087(3) Uani 1 1 d . . . . .
H19A H 0.060077 0.647061 0.829542 0.104 Uiso 1 1 calc R U . . .
H19B H 0.113385 0.630788 0.779094 0.104 Uiso 1 1 calc R U . . .
C20 C 0.0538(5) 0.6736(2) 0.7190(6) 0.082(2) Uani 1 1 d . . . . .
H20A H 0.056245 0.696069 0.755487 0.098 Uiso 1 1 calc R U . . .
H20B H 0.005868 0.672491 0.682403 0.098 Uiso 1 1 calc R U . . .
C21 C 0.1060(4) 0.67947(19) 0.6622(5) 0.0628(17) Uani 1 1 d . . . . .
H21A H 0.088525 0.700742 0.623563 0.075 Uiso 1 1 calc R U . . .
H21B H 0.151461 0.687384 0.698599 0.075 Uiso 1 1 calc R U . . .
C22 C 0.1192(3) 0.64613(18) 0.6097(4) 0.0476(13) Uani 1 1 d . . . . .
H22A H 0.153389 0.654316 0.577984 0.057 Uiso 1 1 calc R U . . .
H22B H 0.141858 0.625979 0.648795 0.057 Uiso 1 1 calc R U . . .
C31 C 0.1603(2) 0.55643(11) 0.3730(2) 0.0199(7) Uani 1 1 d . . . . .
N32 N 0.18465(18) 0.54007(10) 0.3119(2) 0.0233(7) Uani 1 1 d . . . . .
C33 C 0.1603(2) 0.54365(12) 0.2224(2) 0.0250(8) Uani 1 1 d . . . . .
C34 C 0.1025(2) 0.52258(14) 0.1814(3) 0.0328(10) Uani 1 1 d . . . . .
C35 C 0.0839(3) 0.52338(16) 0.0940(3) 0.0406(11) Uani 1 1 d . . . . .
H35 H 0.043929 0.509672 0.064827 0.049 Uiso 1 1 calc R U . . .
C36 C 0.1226(3) 0.54380(17) 0.0484(3) 0.0439(12) Uani 1 1 d . . . . .
C37 C 0.1803(3) 0.56366(16) 0.0915(3) 0.0398(11) Uani 1 1 d . . . . .
H37 H 0.207222 0.577379 0.060669 0.048 Uiso 1 1 calc R U . . .
C38 C 0.2005(2) 0.56425(14) 0.1788(3) 0.0310(9) Uani 1 1 d . . . . .
C39 C 0.0609(3) 0.49940(16) 0.2298(3) 0.0435(12) Uani 1 1 d . . . . .
H39A H 0.081453 0.502225 0.290148 0.065 Uiso 1 1 calc R U . . .
H39B H 0.012392 0.508261 0.216582 0.065 Uiso 1 1 calc R U . . .
H39C H 0.062113 0.472709 0.214171 0.065 Uiso 1 1 calc R U . . .
C40 C 0.1011(4) 0.5437(3) -0.0461(3) 0.073(2) Uani 1 1 d . . . . .
H40A H 0.059133 0.528115 -0.065014 0.109 Uiso 1 1 calc R U . . .
H40B H 0.091106 0.569640 -0.066477 0.109 Uiso 1 1 calc R U . . .
H40C H 0.139117 0.533291 -0.068180 0.109 Uiso 1 1 calc R U . . .
C41 C 0.2624(3) 0.58636(17) 0.2248(3) 0.0424(12) Uani 1 1 d . . . . .
H41A H 0.268142 0.583242 0.285359 0.064 Uiso 1 1 calc R U . . .
H41B H 0.304446 0.577190 0.209087 0.064 Uiso 1 1 calc R U . . .
H41C H 0.255420 0.613177 0.210093 0.064 Uiso 1 1 calc R U . . .
C42 C 0.2373(3) 0.51042(14) 0.3410(3) 0.0325(10) Uani 1 1 d . . . . .
H42A H 0.281205 0.515989 0.324125 0.039 Uiso 1 1 calc R U . . .
H42B H 0.219678 0.485305 0.318829 0.039 Uiso 1 1 calc R U . . .
C43 C 0.2480(2) 0.51220(12) 0.4353(3) 0.0255(8) Uani 1 1 d . . . . .
H43A H 0.239083 0.487345 0.458404 0.031 Uiso 1 1 calc R U . . .
H43B H 0.296050 0.520529 0.462875 0.031 Uiso 1 1 calc R U . . .
N44 N 0.19566(17) 0.54052(9) 0.4459(2) 0.0217(6) Uani 1 1 d . . . . .
C45 C 0.1808(2) 0.54105(11) 0.5270(2) 0.0222(8) Uani 1 1 d . . . . .
C46 C 0.1324(2) 0.51457(12) 0.5431(3) 0.0252(8) Uani 1 1 d . . . . .
C47 C 0.1269(3) 0.50995(13) 0.6258(3) 0.0327(10) Uani 1 1 d . . . . .
H47 H 0.094521 0.492106 0.637555 0.039 Uiso 1 1 calc R U . . .
C48 C 0.1676(3) 0.53082(14) 0.6909(3) 0.0329(10) Uani 1 1 d . . . . .
C49 C 0.2147(2) 0.55712(13) 0.6734(3) 0.0280(9) Uani 1 1 d . . . . .
H49 H 0.241883 0.571940 0.717757 0.034 Uiso 1 1 calc R U . . .
C50 C 0.2229(2) 0.56215(12) 0.5918(3) 0.0249(8) Uani 1 1 d . . . . .
C51 C 0.0908(2) 0.48945(13) 0.4755(3) 0.0317(9) Uani 1 1 d . . . . .
H51A H 0.100389 0.496216 0.421546 0.048 Uiso 1 1 calc R U . . .
H51B H 0.103977 0.463019 0.488688 0.048 Uiso 1 1 calc R U . . .
H51C H 0.040825 0.492703 0.472260 0.048 Uiso 1 1 calc R U . . .
C52 C 0.1600(3) 0.52521(19) 0.7799(3) 0.0512(15) Uani 1 1 d . . . . .
H52A H 0.192449 0.542066 0.817892 0.077 Uiso 1 1 calc R U . . .
H52B H 0.111954 0.531052 0.782281 0.077 Uiso 1 1 calc R U . . .
H52C H 0.170793 0.498890 0.796847 0.077 Uiso 1 1 calc R U . . .
C53 C 0.2788(2) 0.58848(14) 0.5766(3) 0.0323(9) Uani 1 1 d . . . . .
H53A H 0.277568 0.588809 0.516601 0.048 Uiso 1 1 calc R U . . .
H53B H 0.270302 0.614053 0.594922 0.048 Uiso 1 1 calc R U . . .
H53C H 0.324722 0.579689 0.608384 0.048 Uiso 1 1 calc R U . . .
C61 C 0.0638(3) 0.60946(15) 0.2487(3) 0.0471(14) Uani 1 1 d D . . . .
C62 C 0.0858(3) 0.62836(14) 0.1819(2) 0.0706(8) Uani 1 1 d G . . . .
C63 C 0.1443(2) 0.65102(14) 0.1875(2) 0.0706(8) Uani 1 1 d G . . . .
H63 H 0.175284 0.655738 0.240562 0.085 Uiso 1 1 calc R U . . .
C64 C 0.1576(2) 0.66677(13) 0.1154(3) 0.0706(8) Uani 1 1 d G . . . .
H64 H 0.197665 0.682256 0.119154 0.085 Uiso 1 1 calc R U . . .
C65 C 0.1123(3) 0.65987(14) 0.0377(2) 0.0706(8) Uani 1 1 d G . . . .
H65 H 0.121431 0.670633 -0.011622 0.085 Uiso 1 1 calc R U . . .
C66 C 0.0538(2) 0.63721(14) 0.0321(2) 0.0706(8) Uani 1 1 d G . . . .
H66 H 0.022814 0.632492 -0.020992 0.085 Uiso 1 1 calc R U . . .
C67 C 0.0405(2) 0.62146(13) 0.1042(3) 0.0706(8) Uani 1 1 d G . . . .
C68 C -0.0182(4) 0.5972(2) 0.1165(4) 0.0683(19) Uani 1 1 d D . . . .
C69 C -0.0052(4) 0.59000(19) 0.1973(4) 0.071(2) Uani 1 1 d D . . . .
H69 H -0.034351 0.574651 0.222054 0.085 Uiso 1 1 calc R U . . .
C70 C -0.0785(4) 0.5831(3) 0.0538(5) 0.163(3) Uani 1 1 d G . . . .
C71 C -0.1376(5) 0.5714(3) 0.0790(4) 0.163(3) Uani 1 1 d G . . . .
H71 H -0.138374 0.572445 0.136533 0.195 Uiso 1 1 calc R U . . .
C72 C -0.1956(4) 0.5580(3) 0.0199(5) 0.163(3) Uani 1 1 d G . . . .
H72 H -0.235981 0.550033 0.037042 0.195 Uiso 1 1 calc R U . . .
C73 C -0.1945(4) 0.5564(3) -0.0644(5) 0.163(3) Uani 1 1 d G . . . .
H73 H -0.234078 0.547337 -0.104753 0.195 Uiso 1 1 calc R U . . .
C74 C -0.1353(5) 0.5681(3) -0.0895(4) 0.163(3) Uani 1 1 d G . . . .
H74 H -0.134568 0.567051 -0.147058 0.195 Uiso 1 1 calc R U . . .
C75 C -0.0774(4) 0.5815(3) -0.0304(5) 0.163(3) Uani 1 1 d G . . . .
H75 H -0.036960 0.589463 -0.047568 0.195 Uiso 1 1 calc R U . . .
Ru2 Ru 0.60677(2) 0.62320(2) 0.47860(2) 0.01843(8) Uani 1 1 d . . . . .
Cl11 Cl 0.62056(5) 0.56318(3) 0.55009(7) 0.0303(2) Uani 1 1 d . . . . .
Cl12 Cl 0.58938(6) 0.66857(3) 0.36702(7) 0.0317(2) Uani 1 1 d . . . . .
C101 C 0.7016(2) 0.60994(11) 0.4475(3) 0.0216(7) Uani 1 1 d . . . . .
N102 N 0.76868(18) 0.62246(10) 0.4754(2) 0.0257(7) Uani 1 1 d . . . . .
C103 C 0.7955(2) 0.64853(12) 0.5431(3) 0.0266(8) Uani 1 1 d . . . . .
C104 C 0.8178(2) 0.63413(13) 0.6247(3) 0.0303(9) Uani 1 1 d . . . . .
C105 C 0.8460(2) 0.65935(14) 0.6890(3) 0.0338(10) Uani 1 1 d . . . . .
H105 H 0.860434 0.650247 0.744989 0.041 Uiso 1 1 calc R U . . .
C106 C 0.8536(2) 0.69758(13) 0.6733(3) 0.0351(10) Uani 1 1 d . . . . .
C107 C 0.8330(2) 0.71046(13) 0.5913(3) 0.0345(10) Uani 1 1 d . . . . .
H107 H 0.839473 0.736392 0.580061 0.041 Uiso 1 1 calc R U . . .
C108 C 0.8032(2) 0.68647(13) 0.5249(3) 0.0296(9) Uani 1 1 d . . . . .
C109 C 0.8117(3) 0.59257(13) 0.6423(3) 0.0355(10) Uani 1 1 d . . . . .
H10D H 0.790798 0.579311 0.589837 0.053 Uiso 1 1 calc R U . . .
H10E H 0.858327 0.582192 0.666696 0.053 Uiso 1 1 calc R U . . .
H10F H 0.782115 0.589204 0.681862 0.053 Uiso 1 1 calc R U . . .
C110 C 0.8830(3) 0.72450(16) 0.7449(4) 0.0498(14) Uani 1 1 d . . . . .
H11D H 0.894526 0.710445 0.797868 0.075 Uiso 1 1 calc R U . . .
H11E H 0.925270 0.736536 0.735686 0.075 Uiso 1 1 calc R U . . .
H11F H 0.848078 0.743939 0.747350 0.075 Uiso 1 1 calc R U . . .
C111 C 0.7788(3) 0.70129(14) 0.4367(3) 0.0368(10) Uani 1 1 d . . . . .
H11G H 0.788551 0.728460 0.436146 0.055 Uiso 1 1 calc R U . . .
H11H H 0.803673 0.688092 0.400160 0.055 Uiso 1 1 calc R U . . .
H11I H 0.728447 0.696984 0.416458 0.055 Uiso 1 1 calc R U . . .
C112 C 0.8133(2) 0.60513(15) 0.4326(3) 0.0367(11) Uani 1 1 d . . . . .
H112 H 0.862117 0.609313 0.440883 0.044 Uiso 1 1 calc R U . . .
C113 C 0.7734(2) 0.58132(15) 0.3773(3) 0.0371(11) Uani 1 1 d . . . . .
H113 H 0.788753 0.565220 0.339033 0.045 Uiso 1 1 calc R U . . .
N114 N 0.70575(18) 0.58473(10) 0.3868(2) 0.0268(7) Uani 1 1 d . . . . .
C115 C 0.6456(2) 0.56360(13) 0.3354(3) 0.0298(9) Uani 1 1 d . . . . .
H115 H 0.603958 0.570909 0.356692 0.036 Uiso 1 1 calc R U . . .
C116 C 0.6294(4) 0.5754(2) 0.2435(4) 0.0637(7) Uani 1 1 d . . . . .
H11J H 0.634586 0.603221 0.240947 0.076 Uiso 1 1 calc R U . . .
H11K H 0.579924 0.569280 0.217428 0.076 Uiso 1 1 calc R U . . .
C117 C 0.6768(4) 0.5564(2) 0.1893(4) 0.0637(7) Uani 1 1 d . . . . .
H11L H 0.698709 0.576685 0.162884 0.076 Uiso 1 1 calc R U . . .
H11M H 0.714855 0.542220 0.227543 0.076 Uiso 1 1 calc R U . . .
C118 C 0.6383(4) 0.5296(2) 0.1206(4) 0.0637(7) Uani 1 1 d . . . . .
H11N H 0.609549 0.544923 0.074599 0.076 Uiso 1 1 calc R U . . .
H11O H 0.673494 0.516020 0.097683 0.076 Uiso 1 1 calc R U . . .
C119 C 0.5941(4) 0.5022(2) 0.1451(4) 0.0637(7) Uani 1 1 d . . . . .
H11P H 0.581234 0.484534 0.097106 0.076 Uiso 1 1 calc R U . . .
H11Q H 0.550745 0.516076 0.146456 0.076 Uiso 1 1 calc R U . . .
C120 C 0.6090(4) 0.4776(2) 0.2218(4) 0.0637(7) Uani 1 1 d . . . . .
H12A H 0.658118 0.468938 0.232079 0.076 Uiso 1 1 calc R U . . .
H12B H 0.578938 0.454903 0.209011 0.076 Uiso 1 1 calc R U . . .
C122 C 0.6569(4) 0.52143(19) 0.3529(5) 0.0637(7) Uani 1 1 d . . . . .
H12C H 0.661470 0.517125 0.413550 0.076 Uiso 1 1 calc R U . . .
H12D H 0.701880 0.514163 0.340546 0.076 Uiso 1 1 calc R U . . .
C121 C 0.5987(4) 0.4945(2) 0.3027(4) 0.0637(7) Uani 1 1 d . . . . .
H12E H 0.593280 0.473435 0.340289 0.076 Uiso 1 1 calc R U . . .
H12F H 0.554113 0.508726 0.289403 0.076 Uiso 1 1 calc R U . . .
C131 C 0.4986(2) 0.63004(11) 0.4702(2) 0.0209(7) Uani 1 1 d . . . . .
N132 N 0.44787(17) 0.61620(10) 0.4059(2) 0.0250(7) Uani 1 1 d . . . . .
C133 C 0.4496(2) 0.58456(13) 0.3515(3) 0.0273(9) Uani 1 1 d . . . . .
C134 C 0.4446(2) 0.59043(15) 0.2658(3) 0.0351(10) Uani 1 1 d . . . . .
C135 C 0.4321(3) 0.55897(18) 0.2124(3) 0.0443(13) Uani 1 1 d . . . . .
H135 H 0.429662 0.562409 0.154371 0.053 Uiso 1 1 calc R U . . .
C136 C 0.4230(3) 0.52284(17) 0.2417(4) 0.0453(13) Uani 1 1 d . . . . .
C137 C 0.4282(2) 0.51774(15) 0.3266(3) 0.0384(11) Uani 1 1 d . . . . .
H137 H 0.423037 0.493089 0.347265 0.046 Uiso 1 1 calc R U . . .
C138 C 0.4410(2) 0.54815(13) 0.3823(3) 0.0304(9) Uani 1 1 d . . . . .
C139 C 0.4470(3) 0.62942(17) 0.2299(3) 0.0446(12) Uani 1 1 d . . . . .
H13A H 0.456211 0.648024 0.275467 0.067 Uiso 1 1 calc R U . . .
H13B H 0.484229 0.630571 0.199833 0.067 Uiso 1 1 calc R U . . .
H13C H 0.401958 0.635049 0.190957 0.067 Uiso 1 1 calc R U . . .
C140 C 0.4052(4) 0.4895(2) 0.1813(5) 0.073(2) Uani 1 1 d . . . . .
H14A H 0.403677 0.498114 0.124138 0.109 Uiso 1 1 calc R U . . .
H14B H 0.441036 0.469906 0.197566 0.109 Uiso 1 1 calc R U . . .
H14C H 0.359548 0.479219 0.183420 0.109 Uiso 1 1 calc R U . . .
C141 C 0.4414(2) 0.54176(13) 0.4730(3) 0.0337(10) Uani 1 1 d . . . . .
H14D H 0.431693 0.515072 0.481647 0.051 Uiso 1 1 calc R U . . .
H14E H 0.405505 0.557555 0.488126 0.051 Uiso 1 1 calc R U . . .
H14F H 0.487436 0.548473 0.508385 0.051 Uiso 1 1 calc R U . . .
C142 C 0.3773(2) 0.63076(15) 0.4038(3) 0.0347(10) Uani 1 1 d . . . . .
H14G H 0.344698 0.609907 0.407762 0.042 Uiso 1 1 calc R U . . .
H14H H 0.358184 0.645374 0.351935 0.042 Uiso 1 1 calc R U . . .
C143 C 0.3898(2) 0.65587(14) 0.4804(3) 0.0354(10) Uani 1 1 d . . . . .
H14I H 0.374578 0.682146 0.465080 0.043 Uiso 1 1 calc R U . . .
H14J H 0.364925 0.646241 0.521829 0.043 Uiso 1 1 calc R U . . .
N144 N 0.46641(18) 0.65370(10) 0.5135(2) 0.0272(7) Uani 1 1 d . . . . .
C145 C 0.4926(2) 0.67142(12) 0.5935(3) 0.0263(8) Uani 1 1 d . . . . .
C146 C 0.5020(2) 0.64979(13) 0.6666(3) 0.0316(9) Uani 1 1 d . . . . .
C147 C 0.5198(3) 0.66801(14) 0.7437(3) 0.0386(11) Uani 1 1 d . . . . .
H147 H 0.527279 0.653390 0.793592 0.046 Uiso 1 1 calc R U . . .
C148 C 0.5271(3) 0.70723(15) 0.7498(3) 0.0415(12) Uani 1 1 d . . . . .
C149 C 0.5158(3) 0.72810(14) 0.6761(3) 0.0390(11) Uani 1 1 d . . . . .
H149 H 0.519925 0.754851 0.679441 0.047 Uiso 1 1 calc R U . . .
C150 C 0.4987(2) 0.71092(13) 0.5969(3) 0.0309(9) Uani 1 1 d . . . . .
C151 C 0.4925(3) 0.60741(13) 0.6624(3) 0.0371(10) Uani 1 1 d . . . . .
H15A H 0.480115 0.599337 0.603522 0.056 Uiso 1 1 calc R U . . .
H15B H 0.536156 0.595104 0.691613 0.056 Uiso 1 1 calc R U . . .
H15C H 0.455022 0.600282 0.689166 0.056 Uiso 1 1 calc R U . . .
C152 C 0.5479(4) 0.72611(19) 0.8344(4) 0.0641(19) Uani 1 1 d . . . . .
H15D H 0.553358 0.706944 0.878586 0.096 Uiso 1 1 calc R U . . .
H15E H 0.592236 0.739510 0.839593 0.096 Uiso 1 1 calc R U . . .
H15F H 0.511539 0.744166 0.839936 0.096 Uiso 1 1 calc R U . . .
C153 C 0.4868(3) 0.73455(14) 0.5186(3) 0.0406(11) Uani 1 1 d . . . . .
H15G H 0.475410 0.718040 0.469241 0.061 Uiso 1 1 calc R U . . .
H15H H 0.448041 0.752096 0.516988 0.061 Uiso 1 1 calc R U . . .
H15I H 0.529342 0.748924 0.518544 0.061 Uiso 1 1 calc R U . . .
C161 C 0.6400(2) 0.65721(13) 0.5644(3) 0.0315(9) Uani 1 1 d . . . . .
C162 C 0.6652(3) 0.65372(16) 0.6565(3) 0.0405(11) Uani 1 1 d . . . . .
C163 C 0.6737(3) 0.62331(18) 0.7077(4) 0.0526(14) Uani 1 1 d . . . . .
H163 H 0.660574 0.598749 0.686169 0.063 Uiso 1 1 calc R U . . .
C164 C 0.7036(4) 0.6292(2) 0.7969(5) 0.0686(19) Uani 1 1 d . . . . .
H164 H 0.709904 0.608266 0.834095 0.082 Uiso 1 1 calc R U . . .
C165 C 0.7221(4) 0.6636(2) 0.8269(4) 0.072(2) Uani 1 1 d . . . . .
H165 H 0.741403 0.666619 0.885398 0.086 Uiso 1 1 calc R U . . .
C166 C 0.7138(4) 0.6960(2) 0.7738(4) 0.0614(17) Uani 1 1 d . . . . .
H166 H 0.728479 0.720330 0.795708 0.074 Uiso 1 1 calc R U . . .
C167 C 0.6838(3) 0.69083(16) 0.6900(3) 0.0398(11) Uani 1 1 d . . . . .
C168 C 0.6707(3) 0.71766(15) 0.6189(4) 0.0438(12) Uani 1 1 d . . . . .
C169 C 0.6463(3) 0.69869(15) 0.5481(4) 0.0397(11) Uani 1 1 d . . . . .
H169 H 0.634227 0.709935 0.493985 0.048 Uiso 1 1 calc R U . . .
C170 C 0.6794(3) 0.75922(15) 0.6249(4) 0.0444(13) Uani 1 1 d . . . . .
C171 C 0.6723(3) 0.77979(18) 0.6936(4) 0.0542(15) Uani 1 1 d . . . . .
H171 H 0.663966 0.766839 0.740907 0.065 Uiso 1 1 calc R U . . .
C172 C 0.6771(4) 0.81919(19) 0.6955(5) 0.068(2) Uani 1 1 d . . . . .
H172 H 0.671434 0.832958 0.743030 0.082 Uiso 1 1 calc R U . . .
C173 C 0.6903(5) 0.8378(2) 0.6270(5) 0.075(2) Uani 1 1 d . . . . .
H173 H 0.694563 0.864577 0.627986 0.090 Uiso 1 1 calc R U . . .
C174 C 0.6973(4) 0.81803(19) 0.5577(5) 0.068(2) Uani 1 1 d . . . . .
H174 H 0.705540 0.831191 0.510556 0.082 Uiso 1 1 calc R U . . .
C175 C 0.6925(3) 0.77907(17) 0.5561(4) 0.0540(15) Uani 1 1 d . . . . .
H175 H 0.698187 0.765559 0.508169 0.065 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 C61 1.857(5) . ?
Ru1 C1 2.099(4) . ?
Ru1 C31 2.125(4) . ?
Ru1 Cl2 2.3979(11) . ?
Ru1 Cl1 2.4013(11) . ?
C1 N14 1.355(6) . ?
C1 N2 1.364(6) . ?
N2 C12 1.391(6) . ?
N2 C3 1.450(6) . ?
C3 C4 1.379(8) . ?
C3 C8 1.387(8) . ?
C4 C5 1.400(8) . ?
C4 C9 1.508(10) . ?
C5 C6 1.371(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.374(9) . ?
C6 C10 1.513(7) . ?
C7 C8 1.398(7) . ?
C7 H7 0.9500 . ?
C8 C11 1.508(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.330(8) . ?
C12 H12 0.9500 . ?
C13 N14 1.386(6) . ?
C13 H13 0.9500 . ?
N14 C15 1.481(6) . ?
C15 C22 1.487(8) . ?
C15 C16 1.536(8) . ?
C15 H15 1.0000 . ?
C16 C17 1.543(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.522(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.486(11) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.480(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.562(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.519(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C31 N32 1.343(5) . ?
C31 N44 1.353(5) . ?
N32 C33 1.436(5) . ?
N32 C42 1.471(5) . ?
C33 C34 1.392(6) . ?
C33 C38 1.395(6) . ?
C34 C35 1.392(6) . ?
C34 C39 1.513(7) . ?
C35 C36 1.393(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(8) . ?
C36 C40 1.506(7) . ?
C37 C38 1.392(6) . ?
C37 H37 0.9500 . ?
C38 C41 1.491(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.513(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 N44 1.478(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
N44 C45 1.433(5) . ?
C45 C50 1.396(6) . ?
C45 C46 1.406(6) . ?
C46 C47 1.399(6) . ?
C46 C51 1.501(6) . ?
C47 C48 1.384(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.393(7) . ?
C48 C52 1.517(6) . ?
C49 C50 1.399(6) . ?
C49 H49 0.9500 . ?
C50 C53 1.508(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C61 C62 1.438(6) . ?
C61 C69 1.574(7) . ?
C62 C63 1.3900 . ?
C62 C67 1.3900 . ?
C63 C64 1.3900 . ?
C63 H63 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 C67 1.3900 . ?
C66 H66 0.9500 . ?
C67 C68 1.492(9) . ?
C68 C69 1.314(7) . ?
C68 C70 1.460(9) . ?
C69 H69 0.9500 . ?
C70 C71 1.3900 . ?
C70 C75 1.3900 . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 C74 1.3900 . ?
C73 H73 0.9500 . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
Ru2 C161 1.848(4) . ?
Ru2 C101 2.106(4) . ?
Ru2 C131 2.117(4) . ?
Ru2 Cl12 2.3968(11) . ?
Ru2 Cl11 2.4087(10) . ?
C101 N114 1.355(5) . ?
C101 N102 1.365(5) . ?
N102 C112 1.394(5) . ?
N102 C103 1.442(5) . ?
C103 C108 1.391(6) . ?
C103 C104 1.401(6) . ?
C104 C105 1.392(6) . ?
C104 C109 1.508(6) . ?
C105 C106 1.391(7) . ?
C105 H105 0.9500 . ?
C106 C107 1.386(7) . ?
C106 C110 1.514(7) . ?
C107 C108 1.395(6) . ?
C107 H107 0.9500 . ?
C108 C111 1.505(7) . ?
C109 H10D 0.9800 . ?
C109 H10E 0.9800 . ?
C109 H10F 0.9800 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C111 H11I 0.9800 . ?
C112 C113 1.344(7) . ?
C112 H112 0.9500 . ?
C113 N114 1.385(5) . ?
C113 H113 0.9500 . ?
N114 C115 1.480(5) . ?
C115 C116 1.524(8) . ?
C115 C122 1.524(8) . ?
C115 H115 1.0000 . ?
C116 C117 1.587(10) . ?
C116 H11J 0.9900 . ?
C116 H11K 0.9900 . ?
C117 C118 1.528(9) . ?
C117 H11L 0.9900 . ?
C117 H11M 0.9900 . ?
C118 C119 1.421(10) . ?
C118 H11N 0.9900 . ?
C118 H11O 0.9900 . ?
C119 C120 1.502(10) . ?
C119 H11P 0.9900 . ?
C119 H11Q 0.9900 . ?
C120 C121 1.515(9) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C122 C121 1.562(9) . ?
C122 H12C 0.9900 . ?
C122 H12D 0.9900 . ?
C121 H12E 0.9900 . ?
C121 H12F 0.9900 . ?
C131 N144 1.351(5) . ?
C131 N132 1.357(5) . ?
N132 C133 1.437(5) . ?
N132 C142 1.476(5) . ?
C133 C134 1.403(6) . ?
C133 C138 1.408(7) . ?
C134 C135 1.401(7) . ?
C134 C139 1.504(8) . ?
C135 C136 1.392(9) . ?
C135 H135 0.9500 . ?
C136 C137 1.385(8) . ?
C136 C140 1.524(8) . ?
C137 C138 1.394(6) . ?
C137 H137 0.9500 . ?
C138 C141 1.505(7) . ?
C139 H13A 0.9800 . ?
C139 H13B 0.9800 . ?
C139 H13C 0.9800 . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C141 H14F 0.9800 . ?
C142 C143 1.510(7) . ?
C142 H14G 0.9900 . ?
C142 H14H 0.9900 . ?
C143 N144 1.478(6) . ?
C143 H14I 0.9900 . ?
C143 H14J 0.9900 . ?
N144 C145 1.435(5) . ?
C145 C146 1.398(6) . ?
C145 C150 1.402(6) . ?
C146 C147 1.387(6) . ?
C146 C151 1.510(6) . ?
C147 C148 1.395(7) . ?
C147 H147 0.9500 . ?
C148 C149 1.390(8) . ?
C148 C152 1.505(7) . ?
C149 C150 1.400(7) . ?
C149 H149 0.9500 . ?
C150 C153 1.504(7) . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?
C152 H15D 0.9800 . ?
C152 H15E 0.9800 . ?
C152 H15F 0.9800 . ?
C153 H15G 0.9800 . ?
C153 H15H 0.9800 . ?
C153 H15I 0.9800 . ?
C161 C162 1.478(7) . ?
C161 C169 1.501(7) . ?
C162 C163 1.350(8) . ?
C162 C167 1.436(7) . ?
C163 C164 1.454(9) . ?
C163 H163 0.9500 . ?
C164 C165 1.328(11) . ?
C164 H164 0.9500 . ?
C165 C166 1.425(11) . ?
C165 H165 0.9500 . ?
C166 C167 1.373(8) . ?
C166 H166 0.9500 . ?
C167 C168 1.478(8) . ?
C168 C169 1.328(7) . ?
C168 C170 1.480(7) . ?
C169 H169 0.9500 . ?
C170 C171 1.377(8) . ?
C170 C175 1.407(9) . ?
C171 C172 1.397(9) . ?
C171 H171 0.9500 . ?
C172 C173 1.380(11) . ?
C172 H172 0.9500 . ?
C173 C174 1.372(9) . ?
C173 H173 0.9500 . ?
C174 C175 1.381(9) . ?
C174 H174 0.9500 . ?
C175 H175 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C61 Ru1 C1 97.87(19) . . ?
C61 Ru1 C31 100.68(18) . . ?
C1 Ru1 C31 161.43(16) . . ?
C61 Ru1 Cl2 102.9(2) . . ?
C1 Ru1 Cl2 88.32(13) . . ?
C31 Ru1 Cl2 86.71(10) . . ?
C61 Ru1 Cl1 95.9(2) . . ?
C1 Ru1 Cl1 84.40(13) . . ?
C31 Ru1 Cl1 94.51(10) . . ?
Cl2 Ru1 Cl1 160.56(5) . . ?
N14 C1 N2 103.9(4) . . ?
N14 C1 Ru1 122.8(3) . . ?
N2 C1 Ru1 133.1(3) . . ?
C1 N2 C12 110.9(4) . . ?
C1 N2 C3 129.1(4) . . ?
C12 N2 C3 119.9(4) . . ?
C4 C3 C8 123.0(5) . . ?
C4 C3 N2 118.9(5) . . ?
C8 C3 N2 117.7(5) . . ?
C3 C4 C5 117.2(6) . . ?
C3 C4 C9 121.4(5) . . ?
C5 C4 C9 121.4(6) . . ?
C6 C5 C4 122.0(6) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C7 118.7(5) . . ?
C5 C6 C10 121.1(6) . . ?
C7 C6 C10 120.2(7) . . ?
C6 C7 C8 122.1(6) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C3 C8 C7 116.9(5) . . ?
C3 C8 C11 121.8(5) . . ?
C7 C8 C11 121.4(6) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N2 106.8(5) . . ?
C13 C12 H12 126.6 . . ?
N2 C12 H12 126.6 . . ?
C12 C13 N14 107.1(5) . . ?
C12 C13 H13 126.4 . . ?
N14 C13 H13 126.4 . . ?
C1 N14 C13 111.2(4) . . ?
C1 N14 C15 124.6(4) . . ?
C13 N14 C15 124.1(4) . . ?
N14 C15 C22 112.9(5) . . ?
N14 C15 C16 108.6(4) . . ?
C22 C15 C16 118.3(5) . . ?
N14 C15 H15 105.3 . . ?
C22 C15 H15 105.3 . . ?
C16 C15 H15 105.3 . . ?
C15 C16 C17 115.4(4) . . ?
C15 C16 H16A 108.4 . . ?
C17 C16 H16A 108.4 . . ?
C15 C16 H16B 108.4 . . ?
C17 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
C18 C17 C16 115.9(5) . . ?
C18 C17 H17A 108.3 . . ?
C16 C17 H17A 108.3 . . ?
C18 C17 H17B 108.3 . . ?
C16 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
C19 C18 C17 117.3(6) . . ?
C19 C18 H18A 108.0 . . ?
C17 C18 H18A 108.0 . . ?
C19 C18 H18B 108.0 . . ?
C17 C18 H18B 108.0 . . ?
H18A C18 H18B 107.2 . . ?
C20 C19 C18 116.7(7) . . ?
C20 C19 H19A 108.1 . . ?
C18 C19 H19A 108.1 . . ?
C20 C19 H19B 108.1 . . ?
C18 C19 H19B 108.1 . . ?
H19A C19 H19B 107.3 . . ?
C19 C20 C21 116.5(8) . . ?
C19 C20 H20A 108.2 . . ?
C21 C20 H20A 108.2 . . ?
C19 C20 H20B 108.2 . . ?
C21 C20 H20B 108.2 . . ?
H20A C20 H20B 107.3 . . ?
C22 C21 C20 117.6(6) . . ?
C22 C21 H21A 107.9 . . ?
C20 C21 H21A 107.9 . . ?
C22 C21 H21B 107.9 . . ?
C20 C21 H21B 107.9 . . ?
H21A C21 H21B 107.2 . . ?
C15 C22 C21 118.5(5) . . ?
C15 C22 H22A 107.7 . . ?
C21 C22 H22A 107.7 . . ?
C15 C22 H22B 107.7 . . ?
C21 C22 H22B 107.7 . . ?
H22A C22 H22B 107.1 . . ?
N32 C31 N44 106.4(3) . . ?
N32 C31 Ru1 128.5(3) . . ?
N44 C31 Ru1 124.5(3) . . ?
C31 N32 C33 129.4(3) . . ?
C31 N32 C42 114.6(3) . . ?
C33 N32 C42 115.4(3) . . ?
C34 C33 C38 122.1(4) . . ?
C34 C33 N32 118.7(4) . . ?
C38 C33 N32 118.7(4) . . ?
C35 C34 C33 117.9(4) . . ?
C35 C34 C39 120.8(4) . . ?
C33 C34 C39 121.3(4) . . ?
C34 C35 C36 121.6(5) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C37 C36 C35 118.6(4) . . ?
C37 C36 C40 121.4(6) . . ?
C35 C36 C40 119.9(5) . . ?
C36 C37 C38 122.1(5) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 H37 119.0 . . ?
C37 C38 C33 117.7(4) . . ?
C37 C38 C41 121.6(4) . . ?
C33 C38 C41 120.7(4) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N32 C42 C43 102.4(3) . . ?
N32 C42 H42A 111.3 . . ?
C43 C42 H42A 111.3 . . ?
N32 C42 H42B 111.3 . . ?
C43 C42 H42B 111.3 . . ?
H42A C42 H42B 109.2 . . ?
N44 C43 C42 102.7(3) . . ?
N44 C43 H43A 111.2 . . ?
C42 C43 H43A 111.2 . . ?
N44 C43 H43B 111.2 . . ?
C42 C43 H43B 111.2 . . ?
H43A C43 H43B 109.1 . . ?
C31 N44 C45 129.9(3) . . ?
C31 N44 C43 113.7(3) . . ?
C45 N44 C43 115.1(3) . . ?
C50 C45 C46 121.2(4) . . ?
C50 C45 N44 119.9(4) . . ?
C46 C45 N44 117.8(4) . . ?
C47 C46 C45 118.4(4) . . ?
C47 C46 C51 119.4(4) . . ?
C45 C46 C51 122.0(4) . . ?
C48 C47 C46 121.4(4) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C47 C48 C49 119.2(4) . . ?
C47 C48 C52 120.0(5) . . ?
C49 C48 C52 120.8(5) . . ?
C48 C49 C50 121.3(4) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 H49 119.3 . . ?
C49 C50 C45 118.5(4) . . ?
C49 C50 C53 119.7(4) . . ?
C45 C50 C53 121.8(4) . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C62 C61 C69 100.1(4) . . ?
C62 C61 Ru1 139.4(5) . . ?
C69 C61 Ru1 120.5(4) . . ?
C63 C62 C67 120.0 . . ?
C63 C62 C61 128.1(4) . . ?
C67 C62 C61 111.9(4) . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 C62 120.0 . . ?
C66 C67 C68 131.1(4) . . ?
C62 C67 C68 108.8(4) . . ?
C69 C68 C70 124.8(8) . . ?
C69 C68 C67 106.3(6) . . ?
C70 C68 C67 128.8(6) . . ?
C68 C69 C61 112.8(6) . . ?
C68 C69 H69 123.6 . . ?
C61 C69 H69 123.6 . . ?
C71 C70 C75 120.0 . . ?
C71 C70 C68 119.4(7) . . ?
C75 C70 C68 120.6(7) . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 C73 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 C70 120.0 . . ?
C74 C75 H75 120.0 . . ?
C70 C75 H75 120.0 . . ?
C161 Ru2 C101 99.12(17) . . ?
C161 Ru2 C131 98.09(17) . . ?
C101 Ru2 C131 161.53(15) . . ?
C161 Ru2 Cl12 96.09(16) . . ?
C101 Ru2 Cl12 86.24(11) . . ?
C131 Ru2 Cl12 85.34(11) . . ?
C161 Ru2 Cl11 102.97(16) . . ?
C101 Ru2 Cl11 85.42(11) . . ?
C131 Ru2 Cl11 97.19(11) . . ?
Cl12 Ru2 Cl11 160.18(4) . . ?
N114 C101 N102 103.5(3) . . ?
N114 C101 Ru2 122.8(3) . . ?
N102 C101 Ru2 133.7(3) . . ?
C101 N102 C112 111.5(4) . . ?
C101 N102 C103 127.7(3) . . ?
C112 N102 C103 120.7(4) . . ?
C108 C103 C104 122.1(4) . . ?
C108 C103 N102 119.3(4) . . ?
C104 C103 N102 118.4(4) . . ?
C105 C104 C103 117.9(4) . . ?
C105 C104 C109 120.9(4) . . ?
C103 C104 C109 121.1(4) . . ?
C106 C105 C104 121.6(5) . . ?
C106 C105 H105 119.2 . . ?
C104 C105 H105 119.2 . . ?
C107 C106 C105 118.7(4) . . ?
C107 C106 C110 120.9(5) . . ?
C105 C106 C110 120.4(5) . . ?
C106 C107 C108 121.9(4) . . ?
C106 C107 H107 119.0 . . ?
C108 C107 H107 119.0 . . ?
C103 C108 C107 117.8(4) . . ?
C103 C108 C111 121.1(4) . . ?
C107 C108 C111 121.1(4) . . ?
C104 C109 H10D 109.5 . . ?
C104 C109 H10E 109.5 . . ?
H10D C109 H10E 109.5 . . ?
C104 C109 H10F 109.5 . . ?
H10D C109 H10F 109.5 . . ?
H10E C109 H10F 109.5 . . ?
C106 C110 H11D 109.5 . . ?
C106 C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
C106 C110 H11F 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C108 C111 H11G 109.5 . . ?
C108 C111 H11H 109.5 . . ?
H11G C111 H11H 109.5 . . ?
C108 C111 H11I 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
C113 C112 N102 106.2(4) . . ?
C113 C112 H112 126.9 . . ?
N102 C112 H112 126.9 . . ?
C112 C113 N114 106.9(4) . . ?
C112 C113 H113 126.5 . . ?
N114 C113 H113 126.5 . . ?
C101 N114 C113 111.8(4) . . ?
C101 N114 C115 124.6(3) . . ?
C113 N114 C115 123.6(4) . . ?
N114 C115 C116 111.8(4) . . ?
N114 C115 C122 109.0(4) . . ?
C116 C115 C122 116.1(5) . . ?
N114 C115 H115 106.4 . . ?
C116 C115 H115 106.4 . . ?
C122 C115 H115 106.4 . . ?
C115 C116 C117 115.4(6) . . ?
C115 C116 H11J 108.4 . . ?
C117 C116 H11J 108.4 . . ?
C115 C116 H11K 108.4 . . ?
C117 C116 H11K 108.4 . . ?
H11J C116 H11K 107.5 . . ?
C118 C117 C116 115.0(6) . . ?
C118 C117 H11L 108.5 . . ?
C116 C117 H11L 108.5 . . ?
C118 C117 H11M 108.5 . . ?
C116 C117 H11M 108.5 . . ?
H11L C117 H11M 107.5 . . ?
C119 C118 C117 116.3(6) . . ?
C119 C118 H11N 108.2 . . ?
C117 C118 H11N 108.2 . . ?
C119 C118 H11O 108.2 . . ?
C117 C118 H11O 108.2 . . ?
H11N C118 H11O 107.4 . . ?
C118 C119 C120 128.5(7) . . ?
C118 C119 H11P 105.2 . . ?
C120 C119 H11P 105.2 . . ?
C118 C119 H11Q 105.2 . . ?
C120 C119 H11Q 105.2 . . ?
H11P C119 H11Q 105.9 . . ?
C119 C120 C121 117.8(6) . . ?
C119 C120 H12A 107.8 . . ?
C121 C120 H12A 107.8 . . ?
C119 C120 H12B 107.9 . . ?
C121 C120 H12B 107.8 . . ?
H12A C120 H12B 107.2 . . ?
C115 C122 C121 116.2(6) . . ?
C115 C122 H12C 108.2 . . ?
C121 C122 H12C 108.2 . . ?
C115 C122 H12D 108.2 . . ?
C121 C122 H12D 108.2 . . ?
H12C C122 H12D 107.4 . . ?
C120 C121 C122 117.8(7) . . ?
C120 C121 H12E 107.9 . . ?
C122 C121 H12E 107.9 . . ?
C120 C121 H12F 107.9 . . ?
C122 C121 H12F 107.9 . . ?
H12E C121 H12F 107.2 . . ?
N144 C131 N132 106.3(3) . . ?
N144 C131 Ru2 129.1(3) . . ?
N132 C131 Ru2 123.3(3) . . ?
C131 N132 C133 129.8(3) . . ?
C131 N132 C142 113.9(3) . . ?
C133 N132 C142 114.9(3) . . ?
C134 C133 C138 120.7(4) . . ?
C134 C133 N132 120.2(4) . . ?
C138 C133 N132 117.7(4) . . ?
C135 C134 C133 118.0(5) . . ?
C135 C134 C139 120.0(5) . . ?
C133 C134 C139 121.9(4) . . ?
C136 C135 C134 122.0(5) . . ?
C136 C135 H135 119.0 . . ?
C134 C135 H135 119.0 . . ?
C137 C136 C135 118.9(5) . . ?
C137 C136 C140 120.2(6) . . ?
C135 C136 C140 120.8(6) . . ?
C136 C137 C138 121.2(5) . . ?
C136 C137 H137 119.4 . . ?
C138 C137 H137 119.4 . . ?
C137 C138 C133 119.2(5) . . ?
C137 C138 C141 119.4(4) . . ?
C133 C138 C141 121.3(4) . . ?
C134 C139 H13A 109.5 . . ?
C134 C139 H13B 109.5 . . ?
H13A C139 H13B 109.5 . . ?
C134 C139 H13C 109.5 . . ?
H13A C139 H13C 109.5 . . ?
H13B C139 H13C 109.5 . . ?
C136 C140 H14A 109.5 . . ?
C136 C140 H14B 109.5 . . ?
H14A C140 H14B 109.5 . . ?
C136 C140 H14C 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C138 C141 H14D 109.5 . . ?
C138 C141 H14E 109.5 . . ?
H14D C141 H14E 109.5 . . ?
C138 C141 H14F 109.5 . . ?
H14D C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
N132 C142 C143 102.9(3) . . ?
N132 C142 H14G 111.2 . . ?
C143 C142 H14G 111.2 . . ?
N132 C142 H14H 111.2 . . ?
C143 C142 H14H 111.2 . . ?
H14G C142 H14H 109.1 . . ?
N144 C143 C142 102.8(3) . . ?
N144 C143 H14I 111.2 . . ?
C142 C143 H14I 111.2 . . ?
N144 C143 H14J 111.2 . . ?
C142 C143 H14J 111.2 . . ?
H14I C143 H14J 109.1 . . ?
C131 N144 C145 129.9(4) . . ?
C131 N144 C143 114.0(4) . . ?
C145 N144 C143 115.0(3) . . ?
C146 C145 C150 121.2(4) . . ?
C146 C145 N144 119.4(4) . . ?
C150 C145 N144 118.7(4) . . ?
C147 C146 C145 118.8(4) . . ?
C147 C146 C151 120.3(4) . . ?
C145 C146 C151 120.9(4) . . ?
C146 C147 C148 121.8(5) . . ?
C146 C147 H147 119.1 . . ?
C148 C147 H147 119.1 . . ?
C149 C148 C147 118.2(4) . . ?
C149 C148 C152 121.3(5) . . ?
C147 C148 C152 120.5(5) . . ?
C148 C149 C150 122.1(5) . . ?
C148 C149 H149 119.0 . . ?
C150 C149 H149 119.0 . . ?
C149 C150 C145 118.0(4) . . ?
C149 C150 C153 120.4(4) . . ?
C145 C150 C153 121.7(4) . . ?
C146 C151 H15A 109.5 . . ?
C146 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
C146 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C148 C152 H15D 109.5 . . ?
C148 C152 H15E 109.5 . . ?
H15D C152 H15E 109.5 . . ?
C148 C152 H15F 109.5 . . ?
H15D C152 H15F 109.5 . . ?
H15E C152 H15F 109.5 . . ?
C150 C153 H15G 109.5 . . ?
C150 C153 H15H 109.5 . . ?
H15G C153 H15H 109.5 . . ?
C150 C153 H15I 109.5 . . ?
H15G C153 H15I 109.5 . . ?
H15H C153 H15I 109.5 . . ?
C162 C161 C169 104.0(4) . . ?
C162 C161 Ru2 134.0(4) . . ?
C169 C161 Ru2 121.9(4) . . ?
C163 C162 C167 120.5(5) . . ?
C163 C162 C161 131.6(5) . . ?
C167 C162 C161 107.9(5) . . ?
C162 C163 C164 118.1(6) . . ?
C162 C163 H163 120.9 . . ?
C164 C163 H163 120.9 . . ?
C165 C164 C163 120.9(7) . . ?
C165 C164 H164 119.6 . . ?
C163 C164 H164 119.6 . . ?
C164 C165 C166 121.9(6) . . ?
C164 C165 H165 119.1 . . ?
C166 C165 H165 119.1 . . ?
C167 C166 C165 117.6(6) . . ?
C167 C166 H166 121.2 . . ?
C165 C166 H166 121.2 . . ?
C166 C167 C162 120.9(6) . . ?
C166 C167 C168 131.1(6) . . ?
C162 C167 C168 107.7(4) . . ?
C169 C168 C167 108.9(5) . . ?
C169 C168 C170 124.8(6) . . ?
C167 C168 C170 126.2(5) . . ?
C168 C169 C161 111.4(5) . . ?
C168 C169 H169 124.3 . . ?
C161 C169 H169 124.3 . . ?
C171 C170 C175 118.0(5) . . ?
C171 C170 C168 123.1(6) . . ?
C175 C170 C168 118.9(5) . . ?
C170 C171 C172 121.7(6) . . ?
C170 C171 H171 119.2 . . ?
C172 C171 H171 119.2 . . ?
C173 C172 C171 118.9(6) . . ?
C173 C172 H172 120.5 . . ?
C171 C172 H172 120.5 . . ?
C174 C173 C172 120.6(7) . . ?
C174 C173 H173 119.7 . . ?
C172 C173 H173 119.7 . . ?
C173 C174 C175 120.3(7) . . ?
C173 C174 H174 119.9 . . ?
C175 C174 H174 119.9 . . ?
C174 C175 C170 120.5(6) . . ?
C174 C175 H175 119.7 . . ?
C170 C175 H175 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N14 C1 N2 C12 -0.2(6) . . . . ?
Ru1 C1 N2 C12 175.9(5) . . . . ?
N14 C1 N2 C3 -175.9(5) . . . . ?
Ru1 C1 N2 C3 0.1(9) . . . . ?
C1 N2 C3 C4 -92.2(7) . . . . ?
C12 N2 C3 C4 92.4(7) . . . . ?
C1 N2 C3 C8 94.2(7) . . . . ?
C12 N2 C3 C8 -81.2(7) . . . . ?
C8 C3 C4 C5 -2.8(7) . . . . ?
N2 C3 C4 C5 -176.1(4) . . . . ?
C8 C3 C4 C9 177.7(5) . . . . ?
N2 C3 C4 C9 4.4(7) . . . . ?
C3 C4 C5 C6 0.8(8) . . . . ?
C9 C4 C5 C6 -179.7(6) . . . . ?
C4 C5 C6 C7 0.9(8) . . . . ?
C4 C5 C6 C10 -178.1(5) . . . . ?
C5 C6 C7 C8 -0.8(8) . . . . ?
C10 C6 C7 C8 178.3(5) . . . . ?
C4 C3 C8 C7 2.9(7) . . . . ?
N2 C3 C8 C7 176.3(4) . . . . ?
C4 C3 C8 C11 -177.8(5) . . . . ?
N2 C3 C8 C11 -4.5(7) . . . . ?
C6 C7 C8 C3 -1.1(8) . . . . ?
C6 C7 C8 C11 179.7(5) . . . . ?
C1 N2 C12 C13 -0.1(8) . . . . ?
C3 N2 C12 C13 176.0(6) . . . . ?
N2 C12 C13 N14 0.4(8) . . . . ?
N2 C1 N14 C13 0.5(6) . . . . ?
Ru1 C1 N14 C13 -176.1(4) . . . . ?
N2 C1 N14 C15 176.6(5) . . . . ?
Ru1 C1 N14 C15 0.0(7) . . . . ?
C12 C13 N14 C1 -0.6(8) . . . . ?
C12 C13 N14 C15 -176.7(6) . . . . ?
C1 N14 C15 C22 107.1(6) . . . . ?
C13 N14 C15 C22 -77.3(7) . . . . ?
C1 N14 C15 C16 -119.7(6) . . . . ?
C13 N14 C15 C16 55.9(8) . . . . ?
N14 C15 C16 C17 -175.6(5) . . . . ?
C22 C15 C16 C17 -45.2(8) . . . . ?
C15 C16 C17 C18 102.5(6) . . . . ?
C16 C17 C18 C19 -64.9(8) . . . . ?
C17 C18 C19 C20 63.9(10) . . . . ?
C18 C19 C20 C21 -102.2(10) . . . . ?
C19 C20 C21 C22 49.2(11) . . . . ?
N14 C15 C22 C21 68.9(7) . . . . ?
C16 C15 C22 C21 -59.4(7) . . . . ?
C20 C21 C22 C15 58.1(9) . . . . ?
N44 C31 N32 C33 172.9(4) . . . . ?
Ru1 C31 N32 C33 -15.8(6) . . . . ?
N44 C31 N32 C42 2.2(5) . . . . ?
Ru1 C31 N32 C42 173.5(3) . . . . ?
C31 N32 C33 C34 -80.6(6) . . . . ?
C42 N32 C33 C34 90.0(5) . . . . ?
C31 N32 C33 C38 107.5(5) . . . . ?
C42 N32 C33 C38 -81.9(5) . . . . ?
C38 C33 C34 C35 -1.9(7) . . . . ?
N32 C33 C34 C35 -173.5(4) . . . . ?
C38 C33 C34 C39 178.0(5) . . . . ?
N32 C33 C34 C39 6.3(7) . . . . ?
C33 C34 C35 C36 1.5(8) . . . . ?
C39 C34 C35 C36 -178.4(5) . . . . ?
C34 C35 C36 C37 -0.2(8) . . . . ?
C34 C35 C36 C40 179.5(6) . . . . ?
C35 C36 C37 C38 -0.8(8) . . . . ?
C40 C36 C37 C38 179.5(6) . . . . ?
C36 C37 C38 C33 0.4(8) . . . . ?
C36 C37 C38 C41 -179.0(5) . . . . ?
C34 C33 C38 C37 1.0(7) . . . . ?
N32 C33 C38 C37 172.6(4) . . . . ?
C34 C33 C38 C41 -179.6(5) . . . . ?
N32 C33 C38 C41 -8.0(7) . . . . ?
C31 N32 C42 C43 -4.4(5) . . . . ?
C33 N32 C42 C43 -176.4(4) . . . . ?
N32 C42 C43 N44 4.4(4) . . . . ?
N32 C31 N44 C45 -164.7(4) . . . . ?
Ru1 C31 N44 C45 23.6(6) . . . . ?
N32 C31 N44 C43 1.1(4) . . . . ?
Ru1 C31 N44 C43 -170.6(3) . . . . ?
C42 C43 N44 C31 -3.7(5) . . . . ?
C42 C43 N44 C45 164.3(4) . . . . ?
C31 N44 C45 C50 -108.9(5) . . . . ?
C43 N44 C45 C50 85.4(5) . . . . ?
C31 N44 C45 C46 83.0(5) . . . . ?
C43 N44 C45 C46 -82.7(5) . . . . ?
C50 C45 C46 C47 0.4(6) . . . . ?
N44 C45 C46 C47 168.4(4) . . . . ?
C50 C45 C46 C51 -175.1(4) . . . . ?
N44 C45 C46 C51 -7.1(6) . . . . ?
C45 C46 C47 C48 0.2(7) . . . . ?
C51 C46 C47 C48 175.8(4) . . . . ?
C46 C47 C48 C49 0.4(7) . . . . ?
C46 C47 C48 C52 179.7(4) . . . . ?
C47 C48 C49 C50 -1.6(7) . . . . ?
C52 C48 C49 C50 179.1(4) . . . . ?
C48 C49 C50 C45 2.2(6) . . . . ?
C48 C49 C50 C53 -174.8(4) . . . . ?
C46 C45 C50 C49 -1.6(6) . . . . ?
N44 C45 C50 C49 -169.3(4) . . . . ?
C46 C45 C50 C53 175.3(4) . . . . ?
N44 C45 C50 C53 7.6(6) . . . . ?
C1 Ru1 C61 C62 91.5(6) . . . . ?
C31 Ru1 C61 C62 -87.6(6) . . . . ?
Cl2 Ru1 C61 C62 1.5(6) . . . . ?
Cl1 Ru1 C61 C62 176.7(6) . . . . ?
C1 Ru1 C61 C69 -87.6(4) . . . . ?
C31 Ru1 C61 C69 93.3(4) . . . . ?
Cl2 Ru1 C61 C69 -177.7(4) . . . . ?
Cl1 Ru1 C61 C69 -2.5(4) . . . . ?
C69 C61 C62 C63 179.5(4) . . . . ?
Ru1 C61 C62 C63 0.3(8) . . . . ?
C69 C61 C62 C67 -1.1(5) . . . . ?
Ru1 C61 C62 C67 179.7(4) . . . . ?
C67 C62 C63 C64 0.0 . . . . ?
C61 C62 C63 C64 179.4(5) . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 C62 0.0 . . . . ?
C65 C66 C67 C68 178.5(6) . . . . ?
C63 C62 C67 C66 0.0 . . . . ?
C61 C62 C67 C66 -179.5(4) . . . . ?
C63 C62 C67 C68 -178.8(5) . . . . ?
C61 C62 C67 C68 1.8(5) . . . . ?
C66 C67 C68 C69 179.7(5) . . . . ?
C62 C67 C68 C69 -1.7(7) . . . . ?
C66 C67 C68 C70 0.7(12) . . . . ?
C62 C67 C68 C70 179.2(8) . . . . ?
C70 C68 C69 C61 -179.9(8) . . . . ?
C67 C68 C69 C61 1.1(8) . . . . ?
C62 C61 C69 C68 -0.1(7) . . . . ?
Ru1 C61 C69 C68 179.4(5) . . . . ?
C69 C68 C70 C71 21.4(12) . . . . ?
C67 C68 C70 C71 -159.7(7) . . . . ?
C69 C68 C70 C75 -159.1(7) . . . . ?
C67 C68 C70 C75 19.8(12) . . . . ?
C75 C70 C71 C72 0.0 . . . . ?
C68 C70 C71 C72 179.5(10) . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C70 0.0 . . . . ?
C71 C70 C75 C74 0.0 . . . . ?
C68 C70 C75 C74 -179.5(10) . . . . ?
N114 C101 N102 C112 -0.1(5) . . . . ?
Ru2 C101 N102 C112 -178.6(4) . . . . ?
N114 C101 N102 C103 -176.8(4) . . . . ?
Ru2 C101 N102 C103 4.7(7) . . . . ?
C101 N102 C103 C108 -97.4(5) . . . . ?
C112 N102 C103 C108 86.2(5) . . . . ?
C101 N102 C103 C104 87.2(5) . . . . ?
C112 N102 C103 C104 -89.2(5) . . . . ?
C108 C103 C104 C105 2.4(6) . . . . ?
N102 C103 C104 C105 177.6(4) . . . . ?
C108 C103 C104 C109 -177.4(4) . . . . ?
N102 C103 C104 C109 -2.1(6) . . . . ?
C103 C104 C105 C106 -1.4(7) . . . . ?
C109 C104 C105 C106 178.3(4) . . . . ?
C104 C105 C106 C107 -0.7(7) . . . . ?
C104 C105 C106 C110 178.6(5) . . . . ?
C105 C106 C107 C108 2.0(7) . . . . ?
C110 C106 C107 C108 -177.3(5) . . . . ?
C104 C103 C108 C107 -1.2(6) . . . . ?
N102 C103 C108 C107 -176.4(4) . . . . ?
C104 C103 C108 C111 -180.0(4) . . . . ?
N102 C103 C108 C111 4.8(6) . . . . ?
C106 C107 C108 C103 -1.1(7) . . . . ?
C106 C107 C108 C111 177.8(4) . . . . ?
C101 N102 C112 C113 -0.2(6) . . . . ?
C103 N102 C112 C113 176.7(4) . . . . ?
N102 C112 C113 N114 0.5(6) . . . . ?
N102 C101 N114 C113 0.4(5) . . . . ?
Ru2 C101 N114 C113 179.1(3) . . . . ?
N102 C101 N114 C115 -178.8(4) . . . . ?
Ru2 C101 N114 C115 0.0(6) . . . . ?
C112 C113 N114 C101 -0.6(6) . . . . ?
C112 C113 N114 C115 178.6(4) . . . . ?
C101 N114 C115 C116 113.3(5) . . . . ?
C113 N114 C115 C116 -65.8(6) . . . . ?
C101 N114 C115 C122 -116.9(5) . . . . ?
C113 N114 C115 C122 64.0(6) . . . . ?
N114 C115 C116 C117 81.4(6) . . . . ?
C122 C115 C116 C117 -44.6(8) . . . . ?
C115 C116 C117 C118 113.5(7) . . . . ?
C116 C117 C118 C119 -48.3(9) . . . . ?
C117 C118 C119 C120 -45.0(11) . . . . ?
C118 C119 C120 C121 82.5(10) . . . . ?
N114 C115 C122 C121 -179.0(5) . . . . ?
C116 C115 C122 C121 -51.6(8) . . . . ?
C119 C120 C121 C122 -78.3(9) . . . . ?
C115 C122 C121 C120 94.4(8) . . . . ?
N144 C131 N132 C133 -165.5(4) . . . . ?
Ru2 C131 N132 C133 26.2(6) . . . . ?
N144 C131 N132 C142 0.1(5) . . . . ?
Ru2 C131 N132 C142 -168.2(3) . . . . ?
C131 N132 C133 C134 -113.5(5) . . . . ?
C142 N132 C133 C134 81.0(5) . . . . ?
C131 N132 C133 C138 80.1(5) . . . . ?
C142 N132 C133 C138 -85.4(5) . . . . ?
C138 C133 C134 C135 -1.1(6) . . . . ?
N132 C133 C134 C135 -167.1(4) . . . . ?
C138 C133 C134 C139 174.2(4) . . . . ?
N132 C133 C134 C139 8.2(6) . . . . ?
C133 C134 C135 C136 1.5(7) . . . . ?
C139 C134 C135 C136 -173.9(5) . . . . ?
C134 C135 C136 C137 -1.5(8) . . . . ?
C134 C135 C136 C140 176.4(5) . . . . ?
C135 C136 C137 C138 1.2(7) . . . . ?
C140 C136 C137 C138 -176.7(5) . . . . ?
C136 C137 C138 C133 -0.9(7) . . . . ?
C136 C137 C138 C141 175.9(4) . . . . ?
C134 C133 C138 C137 0.8(6) . . . . ?
N132 C133 C138 C137 167.1(4) . . . . ?
C134 C133 C138 C141 -176.0(4) . . . . ?
N132 C133 C138 C141 -9.6(6) . . . . ?
C131 N132 C142 C143 -1.9(5) . . . . ?
C133 N132 C142 C143 166.0(4) . . . . ?
N132 C142 C143 N144 2.7(5) . . . . ?
N132 C131 N144 C145 169.5(4) . . . . ?
Ru2 C131 N144 C145 -23.2(6) . . . . ?
N132 C131 N144 C143 1.9(5) . . . . ?
Ru2 C131 N144 C143 169.3(3) . . . . ?
C142 C143 N144 C131 -3.0(5) . . . . ?
C142 C143 N144 C145 -172.5(4) . . . . ?
C131 N144 C145 C146 -74.0(6) . . . . ?
C143 N144 C145 C146 93.4(5) . . . . ?
C131 N144 C145 C150 115.0(5) . . . . ?
C143 N144 C145 C150 -77.6(5) . . . . ?
C150 C145 C146 C147 -2.0(7) . . . . ?
N144 C145 C146 C147 -172.8(4) . . . . ?
C150 C145 C146 C151 177.4(4) . . . . ?
N144 C145 C146 C151 6.7(6) . . . . ?
C145 C146 C147 C148 1.4(8) . . . . ?
C151 C146 C147 C148 -178.1(5) . . . . ?
C146 C147 C148 C149 0.1(8) . . . . ?
C146 C147 C148 C152 -178.7(5) . . . . ?
C147 C148 C149 C150 -0.9(8) . . . . ?
C152 C148 C149 C150 177.9(5) . . . . ?
C148 C149 C150 C145 0.3(7) . . . . ?
C148 C149 C150 C153 179.9(5) . . . . ?
C146 C145 C150 C149 1.2(7) . . . . ?
N144 C145 C150 C149 172.1(4) . . . . ?
C146 C145 C150 C153 -178.4(4) . . . . ?
N144 C145 C150 C153 -7.5(6) . . . . ?
C101 Ru2 C161 C162 -91.8(5) . . . . ?
C131 Ru2 C161 C162 94.9(5) . . . . ?
Cl12 Ru2 C161 C162 -178.9(4) . . . . ?
Cl11 Ru2 C161 C162 -4.4(5) . . . . ?
C101 Ru2 C161 C169 88.3(4) . . . . ?
C131 Ru2 C161 C169 -85.0(4) . . . . ?
Cl12 Ru2 C161 C169 1.1(4) . . . . ?
Cl11 Ru2 C161 C169 175.6(3) . . . . ?
C169 C161 C162 C163 -177.8(6) . . . . ?
Ru2 C161 C162 C163 2.2(9) . . . . ?
C169 C161 C162 C167 0.5(5) . . . . ?
Ru2 C161 C162 C167 -179.5(4) . . . . ?
C167 C162 C163 C164 -1.4(9) . . . . ?
C161 C162 C163 C164 176.8(6) . . . . ?
C162 C163 C164 C165 -0.2(11) . . . . ?
C163 C164 C165 C166 -0.1(13) . . . . ?
C164 C165 C166 C167 1.9(12) . . . . ?
C165 C166 C167 C162 -3.5(9) . . . . ?
C165 C166 C167 C168 -177.0(6) . . . . ?
C163 C162 C167 C166 3.3(8) . . . . ?
C161 C162 C167 C166 -175.2(5) . . . . ?
C163 C162 C167 C168 178.2(5) . . . . ?
C161 C162 C167 C168 -0.3(5) . . . . ?
C166 C167 C168 C169 174.2(6) . . . . ?
C162 C167 C168 C169 0.0(6) . . . . ?
C166 C167 C168 C170 -9.0(9) . . . . ?
C162 C167 C168 C170 176.8(5) . . . . ?
C167 C168 C169 C161 0.3(6) . . . . ?
C170 C168 C169 C161 -176.6(5) . . . . ?
C162 C161 C169 C168 -0.5(6) . . . . ?
Ru2 C161 C169 C168 179.5(4) . . . . ?
C169 C168 C170 C171 148.3(6) . . . . ?
C167 C168 C170 C171 -28.0(9) . . . . ?
C169 C168 C170 C175 -29.0(8) . . . . ?
C167 C168 C170 C175 154.7(6) . . . . ?
C175 C170 C171 C172 0.8(10) . . . . ?
C168 C170 C171 C172 -176.5(6) . . . . ?
C170 C171 C172 C173 -1.0(12) . . . . ?
C171 C172 C173 C174 1.2(13) . . . . ?
C172 C173 C174 C175 -1.2(14) . . . . ?
C173 C174 C175 C170 1.0(12) . . . . ?
C171 C170 C175 C174 -0.8(10) . . . . ?
C168 C170 C175 C174 176.7(7) . . . . ?

#------------------------------------------------------------------------------#
#                                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_SR456F1
_database_code_depnum_ccdc_archive 'CCDC 1937863'
loop_
_audit_author_name
_audit_author_address
'Vincent Dorcet'
;ISCR University of Rennes CNRS
France
;
_audit_update_record             
;
2019-07-02 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 27 juin 2019                                             #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H40 Cl2 N2 O Ru'
_chemical_formula_sum            'C30 H40 Cl2 N2 O Ru'
_chemical_formula_weight         616.61
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
_space_group_IT_number           60
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.8611(19)
_cell_length_b                   14.803(2)
_cell_length_c                   33.715(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5919.6(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8826
_cell_measurement_theta_min      2.2817
_cell_measurement_theta_max      27.4752
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2560
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.735
_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  0.773
_exptl_absorpt_correction_T_max  0.936

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

_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_reflns_av_r_equivalents  0.0352
_diffrn_reflns_av_uneti/neti     0.0227
_diffrn_reflns_number            51163
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.965
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             6766
_reflns_number_gt                6113
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

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

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017_1 (Sheldrick, 2017)'
_computing_molecular_graphics    
'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            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)+(0.0231P)²+16.3708P] 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         6766
_refine_ls_number_parameters     330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0903
_refine_ls_wR_factor_gt          0.0879
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.143
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.086

#------------------------------------------------------------------------------#
#               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 0.53518(2) 0.60136(2) 0.38674(2) 0.01400(7) Uani 1 1 d . . . . .
Cl1 Cl 0.39767(6) 0.70634(4) 0.36635(2) 0.02049(14) Uani 1 1 d . . . . .
Cl2 Cl 0.64399(6) 0.52904(4) 0.43585(2) 0.01684(13) Uani 1 1 d . . . . .
N1 N 0.6642(2) 0.76162(16) 0.40919(7) 0.0185(5) Uani 1 1 d . . . . .
N2 N 0.7376(2) 0.71293(17) 0.35506(7) 0.0219(5) Uani 1 1 d . . . . .
O1 O 0.40149(16) 0.49452(13) 0.39459(5) 0.0173(4) Uani 1 1 d . . . . .
C1 C 0.5576(2) 0.53397(18) 0.34185(8) 0.0173(5) Uani 1 1 d . . . . .
H1 H 0.612658 0.551316 0.322873 0.021 Uiso 1 1 calc R U . . .
C2 C 0.4895(2) 0.45347(18) 0.33578(8) 0.0161(5) Uani 1 1 d . . . . .
C3 C 0.5029(3) 0.3957(2) 0.30337(8) 0.0215(6) Uani 1 1 d . . . . .
H3 H 0.556692 0.409657 0.283409 0.026 Uiso 1 1 calc R U . . .
C4 C 0.4381(3) 0.3179(2) 0.30017(9) 0.0275(7) Uani 1 1 d . . . . .
H4 H 0.447578 0.278814 0.278083 0.033 Uiso 1 1 calc R U . . .
C5 C 0.3596(3) 0.2975(2) 0.32918(9) 0.0282(7) Uani 1 1 d . . . . .
H5 H 0.316452 0.243630 0.326949 0.034 Uiso 1 1 calc R U . . .
C6 C 0.3425(3) 0.3542(2) 0.36153(8) 0.0225(6) Uani 1 1 d . . . . .
H6 H 0.288027 0.339971 0.381222 0.027 Uiso 1 1 calc R U . . .
C7 C 0.4075(2) 0.43223(18) 0.36429(7) 0.0153(5) Uani 1 1 d . . . . .
C8 C 0.3039(2) 0.4934(2) 0.42131(8) 0.0193(6) Uani 1 1 d . . . . .
H8 H 0.291194 0.430150 0.430733 0.023 Uiso 1 1 calc R U . . .
C9 C 0.1995(3) 0.5256(2) 0.39944(9) 0.0263(6) Uani 1 1 d . . . . .
H9A H 0.212639 0.586521 0.389031 0.039 Uiso 1 1 calc R U . . .
H9B H 0.135327 0.526733 0.417740 0.039 Uiso 1 1 calc R U . . .
H9C H 0.183159 0.484381 0.377439 0.039 Uiso 1 1 calc R U . . .
C10 C 0.3357(3) 0.5518(2) 0.45634(9) 0.0261(6) Uani 1 1 d . . . . .
H10A H 0.408009 0.531430 0.467178 0.039 Uiso 1 1 calc R U . . .
H10B H 0.277343 0.547063 0.476812 0.039 Uiso 1 1 calc R U . . .
H10C H 0.342308 0.614826 0.447733 0.039 Uiso 1 1 calc R U . . .
C11 C 0.6536(2) 0.69538(18) 0.38149(8) 0.0171(5) Uani 1 1 d . . . . .
C12 C 0.7522(3) 0.8198(2) 0.39990(9) 0.0261(6) Uani 1 1 d . . . . .
H12 H 0.775492 0.871187 0.414677 0.031 Uiso 1 1 calc R U . . .
C13 C 0.7976(3) 0.7897(2) 0.36613(9) 0.0287(7) Uani 1 1 d . . . . .
H13 H 0.859314 0.815703 0.352273 0.034 Uiso 1 1 calc R U . . .
C14 C 0.5967(2) 0.76879(18) 0.44583(8) 0.0175(5) Uani 1 1 d . . . . .
H14 H 0.544980 0.715510 0.447054 0.021 Uiso 1 1 calc R U . . .
C15 C 0.6759(2) 0.7647(2) 0.48194(8) 0.0233(6) Uani 1 1 d . . . . .
H15A H 0.686392 0.826774 0.492185 0.028 Uiso 1 1 calc R U . . .
H15B H 0.750456 0.742666 0.472942 0.028 Uiso 1 1 calc R U . . .
C16 C 0.6357(3) 0.7042(2) 0.51636(9) 0.0273(7) Uani 1 1 d . . . . .
H16A H 0.647341 0.640484 0.508370 0.033 Uiso 1 1 calc R U . . .
H16B H 0.685506 0.715708 0.539375 0.033 Uiso 1 1 calc R U . . .
C17 C 0.5140(3) 0.7138(2) 0.53039(9) 0.0253(6) Uani 1 1 d . . . . .
H17A H 0.499439 0.667335 0.550875 0.030 Uiso 1 1 calc R U . . .
H17B H 0.463410 0.700995 0.507715 0.030 Uiso 1 1 calc R U . . .
C18 C 0.4827(3) 0.8060(2) 0.54748(9) 0.0247(6) Uani 1 1 d . . . . .
H18A H 0.535981 0.819950 0.569245 0.030 Uiso 1 1 calc R U . . .
H18B H 0.406585 0.801294 0.559355 0.030 Uiso 1 1 calc R U . . .
C19 C 0.4826(3) 0.8858(2) 0.51867(9) 0.0274(7) Uani 1 1 d . . . . .
H19A H 0.560944 0.908086 0.516100 0.033 Uiso 1 1 calc R U . . .
H19B H 0.437436 0.935094 0.530578 0.033 Uiso 1 1 calc R U . . .
C20 C 0.4366(3) 0.8673(2) 0.47675(9) 0.0252(6) Uani 1 1 d . . . . .
H20A H 0.389305 0.812277 0.477904 0.030 Uiso 1 1 calc R U . . .
H20B H 0.386726 0.918175 0.469250 0.030 Uiso 1 1 calc R U . . .
C21 C 0.5241(3) 0.85467(19) 0.44364(9) 0.0218(6) Uani 1 1 d . . . . .
H21A H 0.575133 0.907603 0.443820 0.026 Uiso 1 1 calc R U . . .
H21B H 0.484012 0.854736 0.417895 0.026 Uiso 1 1 calc R U . . .
C22 C 0.7597(3) 0.6643(2) 0.31894(8) 0.0232(6) Uani 1 1 d . . . . .
C23 C 0.8327(3) 0.5904(2) 0.31961(9) 0.0258(6) Uani 1 1 d . . . . .
C24 C 0.8488(3) 0.5442(3) 0.28414(10) 0.0361(8) Uani 1 1 d . . . . .
H24 H 0.898568 0.493902 0.283634 0.043 Uiso 1 1 calc R U . . .
C25 C 0.7939(3) 0.5695(3) 0.24936(10) 0.0417(9) Uani 1 1 d . . . . .
C26 C 0.7240(3) 0.6443(3) 0.24997(10) 0.0429(10) Uani 1 1 d . . . . .
H26 H 0.687535 0.662495 0.226182 0.051 Uiso 1 1 calc R U . . .
C27 C 0.7057(3) 0.6934(3) 0.28442(9) 0.0341(8) Uani 1 1 d . . . . .
C28 C 0.8899(3) 0.5613(3) 0.35731(10) 0.0369(8) Uani 1 1 d . . . . .
H28A H 0.935314 0.507224 0.352192 0.055 Uiso 1 1 calc R U . . .
H28B H 0.832894 0.547714 0.377466 0.055 Uiso 1 1 calc R U . . .
H28C H 0.938916 0.610029 0.366823 0.055 Uiso 1 1 calc R U . . .
C29 C 0.8110(4) 0.5161(4) 0.21136(12) 0.0711(16) Uani 1 1 d . . . . .
H29A H 0.880071 0.536542 0.198175 0.107 Uiso 1 1 calc R U . . .
H29B H 0.746442 0.525624 0.193700 0.107 Uiso 1 1 calc R U . . .
H29C H 0.817476 0.451697 0.217680 0.107 Uiso 1 1 calc R U . . .
C30 C 0.6288(4) 0.7746(3) 0.28498(13) 0.0576(12) Uani 1 1 d . . . . .
H30A H 0.603085 0.787660 0.257956 0.086 Uiso 1 1 calc R U . . .
H30B H 0.669792 0.826892 0.295448 0.086 Uiso 1 1 calc R U . . .
H30C H 0.563478 0.761972 0.301907 0.086 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(3) . ?
Ru1 C11 1.986(3) . ?
Ru1 O1 2.2552(19) . ?
Ru1 Cl1 2.3554(7) . ?
Ru1 Cl2 2.3564(7) . ?
N1 C11 1.360(3) . ?
N1 C12 1.389(4) . ?
N1 C14 1.476(3) . ?
N2 C11 1.361(4) . ?
N2 C13 1.392(4) . ?
N2 C22 1.439(4) . ?
O1 C7 1.378(3) . ?
O1 C8 1.466(3) . ?
C1 C2 1.454(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.397(4) . ?
C2 C7 1.403(4) . ?
C3 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(4) . ?
C6 H6 0.9500 . ?
C8 C10 1.511(4) . ?
C8 C9 1.518(4) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 C13 1.337(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C21 1.537(4) . ?
C14 C15 1.539(4) . ?
C14 H14 1.0000 . ?
C15 C16 1.541(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.526(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.527(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.529(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.539(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.536(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.395(5) . ?
C22 C27 1.397(4) . ?
C23 C24 1.391(4) . ?
C23 C28 1.504(5) . ?
C24 C25 1.393(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(6) . ?
C25 C29 1.519(5) . ?
C26 C27 1.387(5) . ?
C26 H26 0.9500 . ?
C27 C30 1.509(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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 C11 101.86(12) . . ?
C1 Ru1 O1 79.45(10) . . ?
C11 Ru1 O1 178.36(9) . . ?
C1 Ru1 Cl1 102.61(9) . . ?
C11 Ru1 Cl1 90.09(8) . . ?
O1 Ru1 Cl1 90.58(5) . . ?
C1 Ru1 Cl2 104.70(9) . . ?
C11 Ru1 Cl2 89.63(8) . . ?
O1 Ru1 Cl2 89.08(5) . . ?
Cl1 Ru1 Cl2 152.15(2) . . ?
C11 N1 C12 111.2(2) . . ?
C11 N1 C14 125.2(2) . . ?
C12 N1 C14 123.5(2) . . ?
C11 N2 C13 110.8(2) . . ?
C11 N2 C22 126.3(2) . . ?
C13 N2 C22 122.8(2) . . ?
C7 O1 C8 119.2(2) . . ?
C7 O1 Ru1 110.24(15) . . ?
C8 O1 Ru1 129.41(16) . . ?
C2 C1 Ru1 118.83(19) . . ?
C2 C1 H1 120.6 . . ?
Ru1 C1 H1 120.6 . . ?
C3 C2 C7 118.5(3) . . ?
C3 C2 C1 123.3(3) . . ?
C7 C2 C1 118.2(2) . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C7 118.2(3) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
O1 C7 C6 125.2(2) . . ?
O1 C7 C2 113.2(2) . . ?
C6 C7 C2 121.6(2) . . ?
O1 C8 C10 106.1(2) . . ?
O1 C8 C9 110.0(2) . . ?
C10 C8 C9 113.8(3) . . ?
O1 C8 H8 109.0 . . ?
C10 C8 H8 109.0 . . ?
C9 C8 H8 109.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 N2 104.1(2) . . ?
N1 C11 Ru1 120.6(2) . . ?
N2 C11 Ru1 135.2(2) . . ?
C13 C12 N1 106.7(3) . . ?
C13 C12 H12 126.6 . . ?
N1 C12 H12 126.6 . . ?
C12 C13 N2 107.1(3) . . ?
C12 C13 H13 126.4 . . ?
N2 C13 H13 126.4 . . ?
N1 C14 C21 108.9(2) . . ?
N1 C14 C15 109.1(2) . . ?
C21 C14 C15 114.4(2) . . ?
N1 C14 H14 108.1 . . ?
C21 C14 H14 108.1 . . ?
C15 C14 H14 108.1 . . ?
C14 C15 C16 115.5(3) . . ?
C14 C15 H15A 108.4 . . ?
C16 C15 H15A 108.4 . . ?
C14 C15 H15B 108.4 . . ?
C16 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
C17 C16 C15 118.1(3) . . ?
C17 C16 H16A 107.8 . . ?
C15 C16 H16A 107.8 . . ?
C17 C16 H16B 107.8 . . ?
C15 C16 H16B 107.8 . . ?
H16A C16 H16B 107.1 . . ?
C16 C17 C18 115.5(3) . . ?
C16 C17 H17A 108.4 . . ?
C18 C17 H17A 108.4 . . ?
C16 C17 H17B 108.4 . . ?
C18 C17 H17B 108.4 . . ?
H17A C17 H17B 107.5 . . ?
C17 C18 C19 116.8(2) . . ?
C17 C18 H18A 108.1 . . ?
C19 C18 H18A 108.1 . . ?
C17 C18 H18B 108.1 . . ?
C19 C18 H18B 108.1 . . ?
H18A C18 H18B 107.3 . . ?
C18 C19 C20 116.5(3) . . ?
C18 C19 H19A 108.2 . . ?
C20 C19 H19A 108.2 . . ?
C18 C19 H19B 108.2 . . ?
C20 C19 H19B 108.2 . . ?
H19A C19 H19B 107.3 . . ?
C21 C20 C19 116.7(3) . . ?
C21 C20 H20A 108.1 . . ?
C19 C20 H20A 108.1 . . ?
C21 C20 H20B 108.1 . . ?
C19 C20 H20B 108.1 . . ?
H20A C20 H20B 107.3 . . ?
C20 C21 C14 116.4(2) . . ?
C20 C21 H21A 108.2 . . ?
C14 C21 H21A 108.2 . . ?
C20 C21 H21B 108.2 . . ?
C14 C21 H21B 108.2 . . ?
H21A C21 H21B 107.3 . . ?
C23 C22 C27 122.7(3) . . ?
C23 C22 N2 119.4(3) . . ?
C27 C22 N2 117.9(3) . . ?
C24 C23 C22 117.2(3) . . ?
C24 C23 C28 121.6(3) . . ?
C22 C23 C28 121.2(3) . . ?
C23 C24 C25 121.8(4) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C26 C25 C24 118.9(3) . . ?
C26 C25 C29 120.6(4) . . ?
C24 C25 C29 120.5(4) . . ?
C25 C26 C27 121.7(3) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C22 117.6(4) . . ?
C26 C27 C30 121.5(3) . . ?
C22 C27 C30 120.8(3) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 Ru1 C1 C2 176.6(2) . . . . ?
O1 Ru1 C1 C2 -2.4(2) . . . . ?
Cl1 Ru1 C1 C2 -90.7(2) . . . . ?
Cl2 Ru1 C1 C2 83.8(2) . . . . ?
Ru1 C1 C2 C3 -177.5(2) . . . . ?
Ru1 C1 C2 C7 1.5(3) . . . . ?
C7 C2 C3 C4 -1.5(4) . . . . ?
C1 C2 C3 C4 177.4(3) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C4 C5 C6 C7 -0.6(5) . . . . ?
C8 O1 C7 C6 -15.6(4) . . . . ?
Ru1 O1 C7 C6 175.3(2) . . . . ?
C8 O1 C7 C2 165.9(2) . . . . ?
Ru1 O1 C7 C2 -3.2(3) . . . . ?
C5 C6 C7 O1 -179.3(3) . . . . ?
C5 C6 C7 C2 -1.0(4) . . . . ?
C3 C2 C7 O1 -179.5(2) . . . . ?
C1 C2 C7 O1 1.5(4) . . . . ?
C3 C2 C7 C6 2.0(4) . . . . ?
C1 C2 C7 C6 -177.0(3) . . . . ?
C7 O1 C8 C10 166.1(2) . . . . ?
Ru1 O1 C8 C10 -27.2(3) . . . . ?
C7 O1 C8 C9 -70.4(3) . . . . ?
Ru1 O1 C8 C9 96.3(3) . . . . ?
C12 N1 C11 N2 0.7(3) . . . . ?
C14 N1 C11 N2 -175.7(2) . . . . ?
C12 N1 C11 Ru1 179.8(2) . . . . ?
C14 N1 C11 Ru1 3.4(4) . . . . ?
C13 N2 C11 N1 -0.9(3) . . . . ?
C22 N2 C11 N1 -177.1(3) . . . . ?
C13 N2 C11 Ru1 -179.8(2) . . . . ?
C22 N2 C11 Ru1 4.0(5) . . . . ?
C11 N1 C12 C13 -0.3(4) . . . . ?
C14 N1 C12 C13 176.2(3) . . . . ?
N1 C12 C13 N2 -0.3(4) . . . . ?
C11 N2 C13 C12 0.7(4) . . . . ?
C22 N2 C13 C12 177.1(3) . . . . ?
C11 N1 C14 C21 -114.9(3) . . . . ?
C12 N1 C14 C21 69.1(3) . . . . ?
C11 N1 C14 C15 119.7(3) . . . . ?
C12 N1 C14 C15 -56.4(3) . . . . ?
N1 C14 C15 C16 -136.2(3) . . . . ?
C21 C14 C15 C16 101.7(3) . . . . ?
C14 C15 C16 C17 -47.4(4) . . . . ?
C15 C16 C17 C18 -62.9(4) . . . . ?
C16 C17 C18 C19 66.8(4) . . . . ?
C17 C18 C19 C20 39.1(4) . . . . ?
C18 C19 C20 C21 -102.0(3) . . . . ?
C19 C20 C21 C14 68.3(4) . . . . ?
N1 C14 C21 C20 172.3(2) . . . . ?
C15 C14 C21 C20 -65.3(3) . . . . ?
C11 N2 C22 C23 -90.2(4) . . . . ?
C13 N2 C22 C23 94.0(4) . . . . ?
C11 N2 C22 C27 89.4(4) . . . . ?
C13 N2 C22 C27 -86.3(4) . . . . ?
C27 C22 C23 C24 -1.4(5) . . . . ?
N2 C22 C23 C24 178.2(3) . . . . ?
C27 C22 C23 C28 179.6(3) . . . . ?
N2 C22 C23 C28 -0.8(4) . . . . ?
C22 C23 C24 C25 -0.6(5) . . . . ?
C28 C23 C24 C25 178.4(3) . . . . ?
C23 C24 C25 C26 1.8(5) . . . . ?
C23 C24 C25 C29 -178.4(3) . . . . ?
C24 C25 C26 C27 -1.2(5) . . . . ?
C29 C25 C26 C27 179.1(4) . . . . ?
C25 C26 C27 C22 -0.6(5) . . . . ?
C25 C26 C27 C30 -179.6(4) . . . . ?
C23 C22 C27 C26 2.0(5) . . . . ?
N2 C22 C27 C26 -177.6(3) . . . . ?
C23 C22 C27 C30 -179.0(3) . . . . ?
N2 C22 C27 C30 1.3(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C21 H21B Cl1 0.99 2.98 3.723(3) 132.5 . yes

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

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


