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

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

data_exp_5438
_database_code_depnum_ccdc_archive 'CCDC 2075062'
loop_
_audit_author_name
_audit_author_address
'Shuai Guo'
;Capital Normal University
China
;
_audit_update_record             
;
2021-04-02 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_audit_creation_date             2018-04-26
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C25 H32 Cl N3 O Ru'
_chemical_formula_sum            'C25 H32 Cl N3 O Ru'
_chemical_formula_weight         527.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.68636(12)
_cell_length_b                   17.1382(3)
_cell_length_c                   18.5598(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.9650(17)
_cell_angle_gamma                90.00
_cell_volume                     2400.25(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6710
_cell_measurement_temperature    108.85(10)
_cell_measurement_theta_max      29.5820
_cell_measurement_theta_min      3.5890
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13603
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.97
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      108.85(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9975
_diffrn_measured_fraction_theta_max 0.8441
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -46.00  -12.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210  -57.0000   60.0000 34

#__ type_ start__ end____ width___ exp.time_
  2 omega  -44.00  -18.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210  -57.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega   -2.00   24.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210  -99.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega   16.00   60.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7335   37.0000  -90.0000 44

#__ type_ start__ end____ width___ exp.time_
  5 omega    3.00   85.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7335   37.0000  -30.0000 82

#__ type_ start__ end____ width___ exp.time_
  6 omega    4.00   64.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7335   57.0000   60.0000 60

#__ type_ start__ end____ width___ exp.time_
  7 omega  -60.00  -35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210  117.0000   -2.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0239224000
_diffrn_orient_matrix_UB_12      0.0283635000
_diffrn_orient_matrix_UB_13      -0.0279599000
_diffrn_orient_matrix_UB_21      -0.0048043000
_diffrn_orient_matrix_UB_22      -0.0295512000
_diffrn_orient_matrix_UB_23      -0.0270745000
_diffrn_orient_matrix_UB_31      -0.0907531000
_diffrn_orient_matrix_UB_32      -0.0059135000
_diffrn_orient_matrix_UB_33      0.0011305000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4270
_reflns_number_total             4711
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4711
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0229
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0229P)²+1.1275P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0561
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.027163(17) 0.209625(9) 0.216054(8) 0.01361(6) Uani 1 1 d . . .
Cl1 Cl 0.08648(6) 0.27026(3) 0.10603(3) 0.02003(11) Uani 1 1 d . . .
O1 O 0.39687(17) -0.14551(8) 0.11586(8) 0.0257(3) Uani 1 1 d . . .
N1 N -0.17757(18) 0.09511(9) 0.11977(8) 0.0135(3) Uani 1 1 d . . .
N3 N -0.43093(18) 0.12941(9) 0.07188(8) 0.0156(3) Uani 1 1 d . . .
N2 N -0.31982(18) 0.06952(9) 0.07259(8) 0.0156(3) Uani 1 1 d . . .
C9 C -0.1916(2) 0.16718(11) 0.14893(10) 0.0143(4) Uani 1 1 d . . .
C4 C 0.3279(2) 0.00229(11) 0.16975(10) 0.0181(4) Uani 1 1 d . . .
H4 H 0.4430 -0.0167 0.1824 0.022 Uiso 1 1 calc R . .
C1 C -0.0083(2) 0.05796(11) 0.13516(10) 0.0137(4) Uani 1 1 d . . .
C5 C 0.1998(2) -0.04207(11) 0.12305(10) 0.0157(4) Uani 1 1 d . . .
C8 C 0.1126(2) -0.16254(12) 0.04163(10) 0.0204(4) Uani 1 1 d . . .
H8A H 0.0606 -0.1284 0.0024 0.031 Uiso 1 1 calc R . .
H8B H 0.0220 -0.1815 0.0663 0.031 Uiso 1 1 calc R . .
H8C H 0.1680 -0.2058 0.0220 0.031 Uiso 1 1 calc R . .
C15 C -0.6064(2) 0.12409(12) 0.02427(11) 0.0204(4) Uani 1 1 d . . .
H15A H -0.6021 0.1470 -0.0225 0.031 Uiso 1 1 calc R . .
H15B H -0.6915 0.1515 0.0466 0.031 Uiso 1 1 calc R . .
H15C H -0.6405 0.0703 0.0177 0.031 Uiso 1 1 calc R . .
C6 C 0.0270(2) -0.01231(11) 0.10544(10) 0.0146(4) Uani 1 1 d . . .
H6 H -0.0616 -0.0395 0.0744 0.017 Uiso 1 1 calc R . .
C3 C 0.2872(2) 0.07353(11) 0.19735(10) 0.0187(4) Uani 1 1 d . . .
H3 H 0.3764 0.1015 0.2273 0.022 Uiso 1 1 calc R . .
C7 C 0.2491(2) -0.11854(11) 0.09520(10) 0.0181(4) Uani 1 1 d . . .
C18 C -0.0084(2) 0.17677(12) 0.32676(10) 0.0182(4) Uani 1 1 d . . .
C2 C 0.1152(2) 0.10506(11) 0.18154(10) 0.0154(4) Uani 1 1 d . . .
C17 C -0.1244(2) 0.23924(12) 0.29942(10) 0.0186(4) Uani 1 1 d . . .
H17 H -0.2459 0.2324 0.2955 0.022 Uiso 1 1 calc R . .
C10 C -0.3617(2) 0.18969(11) 0.11604(10) 0.0147(4) Uani 1 1 d . . .
C11 C -0.4507(2) 0.26632(11) 0.11974(11) 0.0194(4) Uani 1 1 d . . .
H11A H -0.3942 0.2936 0.1638 0.023 Uiso 1 1 calc R . .
H11B H -0.5737 0.2576 0.1230 0.023 Uiso 1 1 calc R . .
C16 C -0.0604(3) 0.31141(12) 0.27807(10) 0.0207(4) Uani 1 1 d . . .
H16 H -0.1387 0.3523 0.2635 0.025 Uiso 1 1 calc R . .
C21 C 0.1229(3) 0.32121(12) 0.27897(11) 0.0255(5) Uani 1 1 d . . .
C23 C -0.0695(3) 0.10072(12) 0.35503(11) 0.0238(4) Uani 1 1 d . . .
H23 H 0.0012 0.0587 0.3393 0.029 Uiso 1 1 calc R . .
C20 C 0.2411(3) 0.25987(13) 0.30559(11) 0.0247(5) Uani 1 1 d . . .
H20 H 0.3624 0.2665 0.3087 0.030 Uiso 1 1 calc R . .
C19 C 0.1750(2) 0.18908(12) 0.32724(10) 0.0223(4) Uani 1 1 d . . .
H19 H 0.2541 0.1486 0.3425 0.027 Uiso 1 1 calc R . .
C12 C -0.4429(3) 0.31738(13) 0.05283(12) 0.0330(5) Uani 1 1 d . . .
H12A H -0.3224 0.3175 0.0441 0.040 Uiso 1 1 calc R . .
H12B H -0.5181 0.2945 0.0101 0.040 Uiso 1 1 calc R . .
C24 C -0.2642(3) 0.08253(14) 0.32538(13) 0.0335(5) Uani 1 1 d . . .
H24A H -0.3371 0.1204 0.3435 0.050 Uiso 1 1 calc R . .
H24B H -0.2916 0.0314 0.3412 0.050 Uiso 1 1 calc R . .
H24C H -0.2865 0.0843 0.2727 0.050 Uiso 1 1 calc R . .
C13 C -0.5013(3) 0.40149(13) 0.06096(14) 0.0371(6) Uani 1 1 d . . .
H13A H -0.5161 0.4271 0.0136 0.045 Uiso 1 1 calc R . .
H13B H -0.6154 0.4013 0.0760 0.045 Uiso 1 1 calc R . .
C22 C 0.1903(3) 0.39519(13) 0.25114(13) 0.0371(6) Uani 1 1 d . . .
H22A H 0.2927 0.3840 0.2303 0.056 Uiso 1 1 calc R . .
H22B H 0.2217 0.4313 0.2910 0.056 Uiso 1 1 calc R . .
H22C H 0.0995 0.4176 0.2142 0.056 Uiso 1 1 calc R . .
C25 C -0.0326(4) 0.10157(15) 0.43906(13) 0.0437(6) Uani 1 1 d . . .
H25A H 0.0910 0.1114 0.4569 0.065 Uiso 1 1 calc R . .
H25B H -0.0641 0.0520 0.4569 0.065 Uiso 1 1 calc R . .
H25C H -0.1016 0.1419 0.4560 0.065 Uiso 1 1 calc R . .
C14 C -0.3712(3) 0.44772(14) 0.11612(15) 0.0439(7) Uani 1 1 d . . .
H14A H -0.3714 0.4282 0.1646 0.066 Uiso 1 1 calc R . .
H14B H -0.4052 0.5017 0.1136 0.066 Uiso 1 1 calc R . .
H14C H -0.2546 0.4426 0.1052 0.066 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4108(5) . ?
Ru1 C9 2.0278(17) . ?
Ru1 C18 2.1970(19) . ?
Ru1 C2 2.0602(19) . ?
Ru1 C17 2.1669(19) . ?
Ru1 C16 2.262(2) . ?
Ru1 C21 2.2882(19) . ?
Ru1 C20 2.2731(18) . ?
Ru1 C19 2.1867(18) . ?
O1 C7 1.219(2) . ?
N1 N2 1.3380(19) . ?
N1 C9 1.361(2) . ?
N1 C1 1.427(2) . ?
N3 N2 1.334(2) . ?
N3 C15 1.468(2) . ?
N3 C10 1.362(2) . ?
C9 C10 1.388(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.405(2) . ?
C4 C3 1.383(3) . ?
C1 C6 1.373(3) . ?
C1 C2 1.408(2) . ?
C5 C6 1.402(2) . ?
C5 C7 1.484(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C7 1.504(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C6 H6 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.407(2) . ?
C18 C17 1.424(3) . ?
C18 C23 1.513(3) . ?
C18 C19 1.424(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.415(3) . ?
C10 C11 1.488(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.530(3) . ?
C16 H16 0.9300 . ?
C16 C21 1.416(3) . ?
C21 C20 1.415(3) . ?
C21 C22 1.498(3) . ?
C23 H23 0.9800 . ?
C23 C24 1.525(3) . ?
C23 C25 1.531(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.403(3) . ?
C19 H19 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.525(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.512(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

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
C9 Ru1 Cl1 84.41(5) . . ?
C9 Ru1 C18 104.27(7) . . ?
C9 Ru1 C2 77.28(7) . . ?
C9 Ru1 C17 91.55(7) . . ?
C9 Ru1 C16 107.28(7) . . ?
C9 Ru1 C21 139.64(7) . . ?
C9 Ru1 C20 170.08(7) . . ?
C9 Ru1 C19 138.02(8) . . ?
C18 Ru1 Cl1 168.47(5) . . ?
C18 Ru1 C16 67.65(7) . . ?
C18 Ru1 C21 79.76(7) . . ?
C18 Ru1 C20 67.34(7) . . ?
C2 Ru1 Cl1 89.16(5) . . ?
C2 Ru1 C18 100.05(7) . . ?
C2 Ru1 C17 132.75(7) . . ?
C2 Ru1 C16 167.48(7) . . ?
C2 Ru1 C21 142.46(7) . . ?
C2 Ru1 C20 108.80(7) . . ?
C2 Ru1 C19 90.63(7) . . ?
C17 Ru1 Cl1 135.88(5) . . ?
C17 Ru1 C18 38.08(7) . . ?
C17 Ru1 C16 37.19(7) . . ?
C17 Ru1 C21 66.69(7) . . ?
C17 Ru1 C20 78.56(7) . . ?
C17 Ru1 C19 67.50(7) . . ?
C16 Ru1 Cl1 102.78(5) . . ?
C16 Ru1 C21 36.27(7) . . ?
C16 Ru1 C20 65.15(7) . . ?
C21 Ru1 Cl1 88.72(6) . . ?
C20 Ru1 Cl1 103.23(6) . . ?
C20 Ru1 C21 36.15(8) . . ?
C19 Ru1 Cl1 136.11(5) . . ?
C19 Ru1 C18 37.90(7) . . ?
C19 Ru1 C16 78.20(7) . . ?
C19 Ru1 C21 66.05(8) . . ?
C19 Ru1 C20 36.61(8) . . ?
N2 N1 C9 116.16(14) . . ?
N2 N1 C1 125.80(15) . . ?
C9 N1 C1 117.60(14) . . ?
N2 N3 C15 118.13(15) . . ?
N2 N3 C10 113.68(13) . . ?
C10 N3 C15 128.18(15) . . ?
N3 N2 N1 101.32(13) . . ?
N1 C9 Ru1 116.79(12) . . ?
N1 C9 C10 102.51(15) . . ?
C10 C9 Ru1 140.53(14) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.65(16) . . ?
C6 C1 N1 123.60(15) . . ?
C6 C1 C2 125.89(16) . . ?
C2 C1 N1 110.46(16) . . ?
C4 C5 C7 119.80(16) . . ?
C6 C5 C4 117.95(17) . . ?
C6 C5 C7 122.24(16) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 C6 C5 118.47(16) . . ?
C1 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C4 C3 H3 118.9 . . ?
C4 C3 C2 122.13(16) . . ?
C2 C3 H3 118.9 . . ?
O1 C7 C5 120.65(17) . . ?
O1 C7 C8 120.61(18) . . ?
C5 C7 C8 118.74(15) . . ?
C17 C18 Ru1 69.81(11) . . ?
C17 C18 C23 123.82(17) . . ?
C23 C18 Ru1 130.34(13) . . ?
C19 C18 Ru1 70.66(11) . . ?
C19 C18 C17 116.31(18) . . ?
C19 C18 C23 119.87(17) . . ?
C1 C2 Ru1 117.75(12) . . ?
C3 C2 Ru1 128.35(13) . . ?
C3 C2 C1 113.90(17) . . ?
Ru1 C17 H17 125.6 . . ?
C18 C17 Ru1 72.11(11) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 Ru1 75.05(11) . . ?
C16 C17 C18 121.97(17) . . ?
C16 C17 H17 119.0 . . ?
N3 C10 C9 106.32(16) . . ?
N3 C10 C11 124.52(15) . . ?
C9 C10 C11 128.87(16) . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C10 C11 C12 112.21(17) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
Ru1 C16 H16 132.2 . . ?
C17 C16 Ru1 67.76(11) . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C21 119.90(19) . . ?
C21 C16 Ru1 72.88(12) . . ?
C21 C16 H16 120.1 . . ?
C16 C21 Ru1 70.85(11) . . ?
C16 C21 C22 120.3(2) . . ?
C20 C21 Ru1 71.34(11) . . ?
C20 C21 C16 119.14(19) . . ?
C20 C21 C22 120.54(19) . . ?
C22 C21 Ru1 129.06(15) . . ?
C18 C23 H23 107.7 . . ?
C18 C23 C24 113.52(17) . . ?
C18 C23 C25 109.60(17) . . ?
C24 C23 H23 107.7 . . ?
C24 C23 C25 110.39(19) . . ?
C25 C23 H23 107.7 . . ?
Ru1 C20 H20 132.0 . . ?
C21 C20 Ru1 72.50(11) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 Ru1 68.34(10) . . ?
C19 C20 C21 119.93(18) . . ?
C19 C20 H20 120.0 . . ?
Ru1 C19 H19 126.9 . . ?
C18 C19 Ru1 71.44(10) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 Ru1 75.04(11) . . ?
C20 C19 C18 122.57(18) . . ?
C20 C19 H19 118.7 . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 C11 113.7(2) . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C12 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 C12 113.16(19) . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
Ru1 C9 C10 N3 175.25(17) . . . . ?
Ru1 C9 C10 C11 1.3(4) . . . . ?
Ru1 C18 C17 C16 -58.59(16) . . . . ?
Ru1 C18 C23 C24 -68.6(2) . . . . ?
Ru1 C18 C23 C25 167.49(16) . . . . ?
Ru1 C18 C19 C20 57.49(17) . . . . ?
Ru1 C17 C16 C21 -52.99(16) . . . . ?
Ru1 C16 C21 C20 -54.46(17) . . . . ?
Ru1 C16 C21 C22 124.73(19) . . . . ?
Ru1 C21 C20 C19 -51.10(17) . . . . ?
Ru1 C20 C19 C18 -55.84(17) . . . . ?
Cl1 Ru1 C9 N1 93.62(13) . . . . ?
Cl1 Ru1 C9 C10 -80.6(2) . . . . ?
Cl1 Ru1 C18 C17 64.3(3) . . . . ?
Cl1 Ru1 C18 C23 -177.92(15) . . . . ?
Cl1 Ru1 C18 C19 -64.7(3) . . . . ?
Cl1 Ru1 C2 C1 -86.78(14) . . . . ?
Cl1 Ru1 C2 C3 92.17(17) . . . . ?
Cl1 Ru1 C17 C18 -165.01(8) . . . . ?
Cl1 Ru1 C17 C16 -33.55(13) . . . . ?
Cl1 Ru1 C16 C17 156.76(10) . . . . ?
Cl1 Ru1 C16 C21 -69.65(12) . . . . ?
Cl1 Ru1 C21 C16 113.85(11) . . . . ?
Cl1 Ru1 C21 C20 -114.75(12) . . . . ?
Cl1 Ru1 C21 C22 -0.1(2) . . . . ?
Cl1 Ru1 C20 C21 68.86(12) . . . . ?
Cl1 Ru1 C20 C19 -157.66(11) . . . . ?
Cl1 Ru1 C19 C18 164.90(9) . . . . ?
Cl1 Ru1 C19 C20 32.25(16) . . . . ?
N1 C9 C10 N3 0.5(2) . . . . ?
N1 C9 C10 C11 -173.42(19) . . . . ?
N1 C1 C6 C5 178.27(16) . . . . ?
N1 C1 C2 Ru1 1.1(2) . . . . ?
N1 C1 C2 C3 -178.01(16) . . . . ?
N3 C10 C11 C12 -75.0(2) . . . . ?
N2 N1 C9 Ru1 -176.63(12) . . . . ?
N2 N1 C9 C10 -0.4(2) . . . . ?
N2 N1 C1 C6 -3.5(3) . . . . ?
N2 N1 C1 C2 173.79(16) . . . . ?
N2 N3 C10 C9 -0.5(2) . . . . ?
N2 N3 C10 C11 173.73(17) . . . . ?
C9 Ru1 C18 C17 -73.77(12) . . . . ?
C9 Ru1 C18 C23 43.99(18) . . . . ?
C9 Ru1 C18 C19 157.21(12) . . . . ?
C9 Ru1 C2 C1 -2.32(14) . . . . ?
C9 Ru1 C2 C3 176.62(19) . . . . ?
C9 Ru1 C17 C18 111.43(11) . . . . ?
C9 Ru1 C17 C16 -117.12(11) . . . . ?
C9 Ru1 C16 C17 68.72(12) . . . . ?
C9 Ru1 C16 C21 -157.70(12) . . . . ?
C9 Ru1 C21 C16 34.03(18) . . . . ?
C9 Ru1 C21 C20 165.44(12) . . . . ?
C9 Ru1 C21 C22 -79.9(2) . . . . ?
C9 Ru1 C20 C21 -70.9(5) . . . . ?
C9 Ru1 C20 C19 62.6(5) . . . . ?
C9 Ru1 C19 C18 -34.14(17) . . . . ?
C9 Ru1 C19 C20 -166.78(12) . . . . ?
C9 N1 N2 N3 0.1(2) . . . . ?
C9 N1 C1 C6 -175.63(17) . . . . ?
C9 N1 C1 C2 1.7(2) . . . . ?
C9 C10 C11 C12 97.9(2) . . . . ?
C4 C5 C6 C1 -0.6(3) . . . . ?
C4 C5 C7 O1 4.4(3) . . . . ?
C4 C5 C7 C8 -176.23(17) . . . . ?
C4 C3 C2 Ru1 -179.51(15) . . . . ?
C4 C3 C2 C1 -0.5(3) . . . . ?
C1 N1 N2 N3 -172.14(16) . . . . ?
C1 N1 C9 Ru1 -3.8(2) . . . . ?
C1 N1 C9 C10 172.50(15) . . . . ?
C5 C4 C3 C2 1.2(3) . . . . ?
C15 N3 N2 N1 179.12(16) . . . . ?
C15 N3 C10 C9 -179.20(18) . . . . ?
C15 N3 C10 C11 -4.9(3) . . . . ?
C6 C1 C2 Ru1 178.34(15) . . . . ?
C6 C1 C2 C3 -0.8(3) . . . . ?
C6 C5 C7 O1 -174.47(18) . . . . ?
C6 C5 C7 C8 4.9(3) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C3 C4 C5 C7 -179.50(18) . . . . ?
C7 C5 C6 C1 178.27(17) . . . . ?
C18 Ru1 C9 N1 -94.08(14) . . . . ?
C18 Ru1 C9 C10 91.7(2) . . . . ?
C18 Ru1 C2 C1 100.19(15) . . . . ?
C18 Ru1 C2 C3 -80.86(18) . . . . ?
C18 Ru1 C17 C16 131.46(16) . . . . ?
C18 Ru1 C16 C17 -29.98(11) . . . . ?
C18 Ru1 C16 C21 103.60(13) . . . . ?
C18 Ru1 C21 C16 -66.00(12) . . . . ?
C18 Ru1 C21 C20 65.41(13) . . . . ?
C18 Ru1 C21 C22 -180.0(2) . . . . ?
C18 Ru1 C20 C21 -104.16(14) . . . . ?
C18 Ru1 C20 C19 29.32(12) . . . . ?
C18 Ru1 C19 C20 -132.64(18) . . . . ?
C18 C17 C16 Ru1 57.21(16) . . . . ?
C18 C17 C16 C21 4.2(3) . . . . ?
C2 Ru1 C9 N1 3.22(13) . . . . ?
C2 Ru1 C9 C10 -171.0(2) . . . . ?
C2 Ru1 C18 C17 -153.08(11) . . . . ?
C2 Ru1 C18 C23 -35.32(18) . . . . ?
C2 Ru1 C18 C19 77.91(12) . . . . ?
C2 Ru1 C17 C18 37.38(14) . . . . ?
C2 Ru1 C17 C16 168.84(10) . . . . ?
C2 Ru1 C16 C17 -41.0(4) . . . . ?
C2 Ru1 C16 C21 92.6(3) . . . . ?
C2 Ru1 C21 C16 -159.19(12) . . . . ?
C2 Ru1 C21 C20 -27.79(19) . . . . ?
C2 Ru1 C21 C22 86.8(2) . . . . ?
C2 Ru1 C20 C21 162.54(12) . . . . ?
C2 Ru1 C20 C19 -63.99(13) . . . . ?
C2 Ru1 C19 C18 -105.66(12) . . . . ?
C2 Ru1 C19 C20 121.70(13) . . . . ?
C2 C1 C6 C5 1.4(3) . . . . ?
C17 Ru1 C9 N1 -130.41(14) . . . . ?
C17 Ru1 C9 C10 55.3(2) . . . . ?
C17 Ru1 C18 C23 117.8(2) . . . . ?
C17 Ru1 C18 C19 -129.01(17) . . . . ?
C17 Ru1 C2 C1 77.84(17) . . . . ?
C17 Ru1 C2 C3 -103.21(18) . . . . ?
C17 Ru1 C16 C21 133.59(17) . . . . ?
C17 Ru1 C21 C16 -28.48(12) . . . . ?
C17 Ru1 C21 C20 102.93(14) . . . . ?
C17 Ru1 C21 C22 -142.4(2) . . . . ?
C17 Ru1 C20 C21 -65.96(13) . . . . ?
C17 Ru1 C20 C19 67.52(13) . . . . ?
C17 Ru1 C19 C18 31.24(11) . . . . ?
C17 Ru1 C19 C20 -101.40(13) . . . . ?
C17 C18 C23 C24 22.8(3) . . . . ?
C17 C18 C23 C25 -101.1(2) . . . . ?
C17 C18 C19 Ru1 -54.44(15) . . . . ?
C17 C18 C19 C20 3.0(3) . . . . ?
C17 C16 C21 Ru1 50.66(16) . . . . ?
C17 C16 C21 C20 -3.8(3) . . . . ?
C17 C16 C21 C22 175.39(18) . . . . ?
C10 N3 N2 N1 0.3(2) . . . . ?
C10 C11 C12 C13 -169.19(17) . . . . ?
C11 C12 C13 C14 70.2(3) . . . . ?
C16 Ru1 C9 N1 -164.71(13) . . . . ?
C16 Ru1 C9 C10 21.0(2) . . . . ?
C16 Ru1 C18 C17 29.33(11) . . . . ?
C16 Ru1 C18 C23 147.09(19) . . . . ?
C16 Ru1 C18 C19 -99.68(13) . . . . ?
C16 Ru1 C2 C1 110.5(3) . . . . ?
C16 Ru1 C2 C3 -70.5(4) . . . . ?
C16 Ru1 C17 C18 -131.46(16) . . . . ?
C16 Ru1 C21 C20 131.40(19) . . . . ?
C16 Ru1 C21 C22 -114.0(2) . . . . ?
C16 Ru1 C20 C21 -29.27(12) . . . . ?
C16 Ru1 C20 C19 104.20(14) . . . . ?
C16 Ru1 C19 C18 68.66(12) . . . . ?
C16 Ru1 C19 C20 -63.99(13) . . . . ?
C16 C21 C20 Ru1 54.22(16) . . . . ?
C16 C21 C20 C19 3.1(3) . . . . ?
C21 Ru1 C9 N1 175.01(12) . . . . ?
C21 Ru1 C9 C10 0.7(3) . . . . ?
C21 Ru1 C18 C17 65.08(11) . . . . ?
C21 Ru1 C18 C23 -177.16(18) . . . . ?
C21 Ru1 C18 C19 -63.93(12) . . . . ?
C21 Ru1 C2 C1 -173.58(13) . . . . ?
C21 Ru1 C2 C3 5.4(2) . . . . ?
C21 Ru1 C17 C18 -103.65(12) . . . . ?
C21 Ru1 C17 C16 27.81(11) . . . . ?
C21 Ru1 C16 C17 -133.59(17) . . . . ?
C21 Ru1 C20 C19 133.48(19) . . . . ?
C21 Ru1 C19 C18 104.71(13) . . . . ?
C21 Ru1 C19 C20 -27.93(12) . . . . ?
C21 C20 C19 Ru1 52.99(17) . . . . ?
C21 C20 C19 C18 -2.8(3) . . . . ?
C23 C18 C17 Ru1 -125.72(18) . . . . ?
C23 C18 C17 C16 175.69(18) . . . . ?
C23 C18 C19 Ru1 126.12(17) . . . . ?
C23 C18 C19 C20 -176.39(18) . . . . ?
C20 Ru1 C9 N1 -125.6(4) . . . . ?
C20 Ru1 C9 C10 60.2(5) . . . . ?
C20 Ru1 C18 C17 100.62(12) . . . . ?
C20 Ru1 C18 C23 -141.61(19) . . . . ?
C20 Ru1 C18 C19 -28.39(12) . . . . ?
C20 Ru1 C2 C1 169.53(14) . . . . ?
C20 Ru1 C2 C3 -11.5(2) . . . . ?
C20 Ru1 C17 C18 -67.73(11) . . . . ?
C20 Ru1 C17 C16 63.73(11) . . . . ?
C20 Ru1 C16 C17 -104.40(12) . . . . ?
C20 Ru1 C16 C21 29.19(12) . . . . ?
C20 Ru1 C21 C16 -131.40(19) . . . . ?
C20 Ru1 C21 C22 114.6(2) . . . . ?
C20 Ru1 C19 C18 132.64(18) . . . . ?
C19 Ru1 C9 N1 -73.25(18) . . . . ?
C19 Ru1 C9 C10 112.5(2) . . . . ?
C19 Ru1 C18 C17 129.01(17) . . . . ?
C19 Ru1 C18 C23 -113.2(2) . . . . ?
C19 Ru1 C2 C1 137.11(15) . . . . ?
C19 Ru1 C2 C3 -43.95(18) . . . . ?
C19 Ru1 C17 C18 -31.11(11) . . . . ?
C19 Ru1 C17 C16 100.35(12) . . . . ?
C19 Ru1 C16 C17 -68.20(11) . . . . ?
C19 Ru1 C16 C21 65.39(12) . . . . ?
C19 Ru1 C21 C16 -103.13(13) . . . . ?
C19 Ru1 C21 C20 28.27(12) . . . . ?
C19 Ru1 C21 C22 142.9(2) . . . . ?
C19 Ru1 C20 C21 -133.48(19) . . . . ?
C19 C18 C17 Ru1 54.87(15) . . . . ?
C19 C18 C17 C16 -3.7(3) . . . . ?
C19 C18 C23 C24 -157.80(18) . . . . ?
C19 C18 C23 C25 78.3(2) . . . . ?
C22 C21 C20 Ru1 -124.96(19) . . . . ?
C22 C21 C20 C19 -176.06(19) . . . . ?
####################################################################### 
# 
# 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_zb-zx-2
_database_code_depnum_ccdc_archive 'CCDC 2075065'
loop_
_audit_author_name
_audit_author_address
'Shuai Guo'
;Capital Normal University
China
;
_audit_update_record             
;
2021-04-02 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_audit_creation_date             2019-09-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H48 Cl N3 Ru'
_chemical_formula_sum            'C41 H48 Cl N3 Ru'
_chemical_formula_weight         719.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         c1h1n1Cl1Ru1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7938(2)
_cell_length_b                   13.4269(2)
_cell_length_c                   14.9677(2)
_cell_angle_alpha                66.9240(10)
_cell_angle_beta                 77.554(2)
_cell_angle_gamma                79.5920(10)
_cell_volume                     1758.05(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17561
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.4440
_cell_measurement_theta_min      3.5860
_shelx_estimated_absorpt_T_max   0.659
_shelx_estimated_absorpt_T_min   0.549
_exptl_absorpt_coefficient_mu    4.548
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22078
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.685
_diffrn_reflns_theta_min         3.251
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  18.00   0.50    0.05    --   47.70 -73.00   9.00   64
  2  ω     30.00  61.00   0.50    0.05    --   47.70 -73.00   9.00   62
  3  ω     21.00  95.00   0.50    0.05    --   47.70-125.00  30.00  148
  4  ω     85.00 116.00   0.50    0.05    --  104.75-125.00 -30.00   62
  5  ω     69.00  95.00   0.50    0.05    --   47.70-125.00-180.00   52
  6  ω     83.00 108.00   0.50    0.05    --  104.75 -94.00-180.00   50
  7  ω     32.00  73.00   0.50    0.05    --  104.75-125.00 -30.00   82
  8  ω     32.00  75.00   0.50    0.05    --  104.75 -73.00   9.00   86
  9  ω     32.00 109.00   0.50    0.05    --  104.75 -94.00 -30.00  154
 10  ω     32.00 108.00   0.50    0.05    --  104.75 -94.00-150.00  152
 11  ω     18.00  53.00   0.50    0.05    --   47.70-125.00-180.00   70
 12  ω     92.00 172.00   0.50    0.05    --  104.75  30.00-120.00  160
 13  ω    106.00 178.00   0.50    0.05    --  104.75  30.00-150.00  144
 14  ω     94.00 131.00   0.50    0.05    --  104.75  45.00 -60.00   74
 15  ω    104.00 167.00   0.50    0.05    --  104.75  45.00  90.00  126
 16  ω    121.00 147.00   0.50    0.05    --  104.75  73.00 139.00   52
 17  ω     93.00 178.00   0.50    0.05    --  104.75  30.00 150.00  170
 18  ω     88.00 114.00   0.50    0.05    --   47.70  73.00 139.00   52
 19  ω     87.00 114.00   0.50    0.05    --  104.75  73.00 139.00   54
 20  ω     27.00  82.00   0.50    0.05    --   47.70  73.00 139.00  110
 21  ω     33.00 108.00   0.50    0.05    --  104.75 -94.00 120.00  150
 22  ω    -69.00  15.00   0.50    0.05    --  -47.70  73.00 139.00  168
 23  ω    -73.00 -41.00   0.50    0.05    -- -102.00  61.00 -30.00   64
 24  ω    -55.00 -30.00   0.50    0.05    -- -102.00  45.00 -60.00   50
 25  ω   -111.00 -27.00   0.50    0.05    --  -47.70 -73.00   9.00  168
 26  ω   -112.00 -82.00   0.50    0.05    --  -47.70-125.00 120.00   60
 27  ω   -118.00 -71.00   0.50    0.05    --  -47.70-125.00  90.00   94
 28  ω   -156.00 -92.00   0.50    0.05    -- -102.00 -73.00   9.00  128
 29  ω   -103.00 -31.00   0.50    0.05    -- -102.00  45.00 120.00  144
 30  ω    -98.00 -68.00   0.50    0.05    -- -102.00  73.00 139.00   60
 31  ω   -115.00 -29.00   0.50    0.05    -- -102.00  77.00  90.00  172
 32  ω   -117.00 -31.00   0.50    0.05    -- -102.00 125.00 120.00  172
 33  ω   -116.00 -82.00   0.50    0.05    -- -102.00  61.00 -30.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1564241000
_diffrn_orient_matrix_UB_12      0.0191222000
_diffrn_orient_matrix_UB_13      -0.0245948000
_diffrn_orient_matrix_UB_21      -0.0312412000
_diffrn_orient_matrix_UB_22      0.1037283000
_diffrn_orient_matrix_UB_23      -0.0889249000
_diffrn_orient_matrix_UB_31      -0.0283735000
_diffrn_orient_matrix_UB_32      0.0678919000
_diffrn_orient_matrix_UB_33      0.0658223000
_diffrn_oxdiff_digest_frames     
;
01ee305079addfb3fc9e6f21f5b08d1078000649699
;
_diffrn_oxdiff_digest_hkl        
;
01e47a0bc207b82be526901055fce13787f90f
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6684
_reflns_number_total             7036
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         7036
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+1.5168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0768
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C39A, C39B, C40A, C40B, C41A, C41B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C39A \\sim C39B \\sim C40A \\sim C40B \\sim C41A \\sim C41B: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C39A) \\sim Ueq, Uanis(C39B) \\sim Ueq, Uanis(C40A) \\sim Ueq,
Uanis(C40B) \\sim Ueq, Uanis(C41A) \\sim Ueq, Uanis(C41B) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(C39A)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40A)=Sof(H40A)=Sof(H40B)=
 Sof(H40C)=Sof(C41A)=Sof(H41A)=Sof(H41B)=Sof(H41C)=1-FVAR(1)
 Sof(C39B)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C40B)=Sof(H40D)=Sof(H40E)=
 Sof(H40F)=Sof(C41B)=Sof(H41D)=Sof(H41E)=Sof(H41F)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C8(H8)
5.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C20(H20), C21(H21), C22(H22), C23(H23),
 C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C34(H34), C36(H36),
  C37(H37)
5.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C39A(H39A,H39B,H39C), C39B(H39D,H39E,H39F), C40A(H40A,
 H40B,H40C), C40B(H40D,H40E,H40F), C41A(H41A,H41B,H41C), C41B(H41D,H41E,H41F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6677(2) 1.01577(16) 0.28454(16) 0.0164(4) Uani 1 1 d . . . . .
C2 C 0.5284(2) 1.02852(15) 0.33107(16) 0.0161(4) Uani 1 1 d . . . . .
H2 H 0.5104 1.0553 0.3816 0.019 Uiso 1 1 calc R . . . .
C3 C 0.4132(2) 1.00153(16) 0.30295(15) 0.0153(4) Uani 1 1 d . . . . .
H3 H 0.3219 1.0147 0.3331 0.018 Uiso 1 1 calc R . . . .
C4 C 0.4357(2) 0.95590(16) 0.23116(15) 0.0149(4) Uani 1 1 d . . . . .
C5 C 0.5787(2) 0.93674(16) 0.18667(14) 0.0156(4) Uani 1 1 d . . . . .
H5 H 0.5970 0.9038 0.1404 0.019 Uiso 1 1 calc R . . . .
C6 C 0.6920(2) 0.96695(16) 0.21183(15) 0.0174(4) Uani 1 1 d . . . . .
H6 H 0.7832 0.9551 0.1810 0.021 Uiso 1 1 calc R . . . .
C7 C 0.7870(2) 1.04708(19) 0.31281(19) 0.0248(5) Uani 1 1 d . . . . .
H7A H 0.8175 1.1135 0.2627 0.037 Uiso 1 1 calc GR . . . .
H7B H 0.8637 0.9903 0.3195 0.037 Uiso 1 1 calc GR . . . .
H7C H 0.7562 1.0575 0.3742 0.037 Uiso 1 1 calc GR . . . .
C8 C 0.3178(2) 0.92099(18) 0.20234(17) 0.0208(4) Uani 1 1 d . . . . .
H8 H 0.3548 0.8545 0.1890 0.025 Uiso 1 1 calc R . . . .
C9 C 0.1900(3) 0.8950(2) 0.2824(2) 0.0320(6) Uani 1 1 d . . . . .
H9A H 0.2191 0.8442 0.3428 0.048 Uiso 1 1 calc GR . . . .
H9B H 0.1255 0.8637 0.2635 0.048 Uiso 1 1 calc GR . . . .
H9C H 0.1445 0.9607 0.2916 0.048 Uiso 1 1 calc GR . . . .
C10 C 0.2786(3) 1.0085(2) 0.1067(2) 0.0367(6) Uani 1 1 d . . . . .
H10A H 0.2409 1.0747 0.1176 0.055 Uiso 1 1 calc GR . . . .
H10B H 0.2092 0.9845 0.0853 0.055 Uiso 1 1 calc GR . . . .
H10C H 0.3608 1.0213 0.0571 0.055 Uiso 1 1 calc GR . . . .
C11 C 0.6209(2) 0.64445(15) 0.29682(14) 0.0109(4) Uani 1 1 d . . . . .
C12 C 0.5580(2) 0.55034(16) 0.32460(14) 0.0121(4) Uani 1 1 d . . . . .
C13 C 0.6024(2) 0.45201(17) 0.29778(15) 0.0162(4) Uani 1 1 d . . . . .
H13A H 0.6065 0.3883 0.3578 0.019 Uiso 1 1 calc R . . . .
H13B H 0.6966 0.4575 0.2603 0.019 Uiso 1 1 calc R . . . .
C14 C 0.5063(3) 0.4349(2) 0.23795(19) 0.0266(5) Uani 1 1 d . . . . .
H14A H 0.4969 0.4999 0.1796 0.032 Uiso 1 1 calc R . . . .
H14B H 0.4136 0.4234 0.2769 0.032 Uiso 1 1 calc R . . . .
C15 C 0.5644(3) 0.3371(2) 0.2073(2) 0.0325(6) Uani 1 1 d . . . . .
H15A H 0.5810 0.2736 0.2655 0.039 Uiso 1 1 calc R . . . .
H15B H 0.4943 0.3224 0.1784 0.039 Uiso 1 1 calc R . . . .
C16 C 0.6995(4) 0.3545(3) 0.1345(3) 0.0563(10) Uani 1 1 d . . . . .
H16A H 0.6837 0.4169 0.0764 0.085 Uiso 1 1 calc GR . . . .
H16B H 0.7300 0.2913 0.1173 0.085 Uiso 1 1 calc GR . . . .
H16C H 0.7705 0.3664 0.1634 0.085 Uiso 1 1 calc GR . . . .
C17 C 0.3398(2) 0.48431(16) 0.44593(15) 0.0155(4) Uani 1 1 d . . . . .
H17A H 0.2636 0.5003 0.4098 0.023 Uiso 1 1 calc GR . . . .
H17B H 0.3045 0.4906 0.5087 0.023 Uiso 1 1 calc GR . . . .
H17C H 0.3830 0.4115 0.4555 0.023 Uiso 1 1 calc GR . . . .
C18 C 0.7490(2) 0.67533(16) 0.22385(14) 0.0121(4) Uani 1 1 d . . . . .
C19 C 0.7468(2) 0.66890(16) 0.12647(15) 0.0138(4) Uani 1 1 d . . . . .
C20 C 0.6259(2) 0.70983(18) 0.08282(15) 0.0175(4) Uani 1 1 d . . . . .
H20 H 0.5470 0.7386 0.1156 0.021 Uiso 1 1 calc R . . . .
C21 C 0.6216(2) 0.7082(2) -0.00906(17) 0.0235(5) Uani 1 1 d . . . . .
H21 H 0.5406 0.7366 -0.0374 0.028 Uiso 1 1 calc R . . . .
C22 C 0.7379(3) 0.6644(2) -0.05818(17) 0.0262(5) Uani 1 1 d . . . . .
H22 H 0.7357 0.6641 -0.1199 0.031 Uiso 1 1 calc R . . . .
C23 C 0.8575(2) 0.6209(2) -0.01451(17) 0.0232(5) Uani 1 1 d . . . . .
H23 H 0.9354 0.5906 -0.0469 0.028 Uiso 1 1 calc R . . . .
C24 C 0.8621(2) 0.62228(18) 0.07708(16) 0.0181(4) Uani 1 1 d . . . . .
H24 H 0.9425 0.5919 0.1059 0.022 Uiso 1 1 calc R . . . .
C25 C 0.8583(2) 0.70555(16) 0.24579(14) 0.0123(4) Uani 1 1 d . . . . .
C26 C 0.9824(2) 0.74409(17) 0.16669(15) 0.0141(4) Uani 1 1 d . . . . .
C27 C 0.9598(2) 0.83132(17) 0.08007(15) 0.0170(4) Uani 1 1 d . . . . .
H27 H 0.8693 0.8659 0.0735 0.020 Uiso 1 1 calc R . . . .
C28 C 1.0698(2) 0.86782(18) 0.00316(16) 0.0209(4) Uani 1 1 d . . . . .
H28 H 1.0521 0.9263 -0.0539 0.025 Uiso 1 1 calc R . . . .
C29 C 1.2048(2) 0.81765(19) 0.01133(17) 0.0214(5) Uani 1 1 d . . . . .
H29 H 1.2785 0.8423 -0.0397 0.026 Uiso 1 1 calc R . . . .
C30 C 1.2294(2) 0.7299(2) 0.09657(17) 0.0227(5) Uani 1 1 d . . . . .
H30 H 1.3199 0.6949 0.1023 0.027 Uiso 1 1 calc R . . . .
C31 C 1.1195(2) 0.69398(19) 0.17362(16) 0.0208(4) Uani 1 1 d . . . . .
H31 H 1.1377 0.6356 0.2306 0.025 Uiso 1 1 calc R . . . .
C32 C 0.8626(2) 0.70641(16) 0.34537(14) 0.0122(4) Uani 1 1 d . . . . .
C33 C 0.7681(2) 0.77279(15) 0.38966(14) 0.0114(4) Uani 1 1 d . . . . .
C34 C 0.8015(2) 0.77914(17) 0.47403(15) 0.0156(4) Uani 1 1 d . . . . .
H34 H 0.7428 0.8258 0.5017 0.019 Uiso 1 1 calc R . . . .
C35 C 0.9167(2) 0.72005(18) 0.51864(16) 0.0181(4) Uani 1 1 d . . . . .
C36 C 0.9994(2) 0.64650(18) 0.47904(16) 0.0184(4) Uani 1 1 d . . . . .
H36 H 1.0727 0.6011 0.5099 0.022 Uiso 1 1 calc R . . . .
C37 C 0.9732(2) 0.64069(18) 0.39446(15) 0.0174(4) Uani 1 1 d . . . . .
H37 H 1.0306 0.5917 0.3690 0.021 Uiso 1 1 calc R . . . .
C38 C 0.9544(2) 0.7316(2) 0.60826(18) 0.0267(5) Uani 1 1 d . . . . .
C39A C 0.8516(3) 0.8092(2) 0.6458(2) 0.0215(7) Uani 0.788(5) 1 d . U P A 1
H39A H 0.8488 0.8804 0.5951 0.032 Uiso 0.788(5) 1 calc GR . P A 1
H39B H 0.8805 0.8122 0.7019 0.032 Uiso 0.788(5) 1 calc GR . P A 1
H39C H 0.7598 0.7846 0.6644 0.032 Uiso 0.788(5) 1 calc GR . P A 1
C39B C 0.8295(11) 0.7375(10) 0.6785(8) 0.022(2) Uani 0.212(5) 1 d . U P A 2
H39D H 0.7580 0.7886 0.6450 0.033 Uiso 0.212(5) 1 calc GR . P A 2
H39E H 0.8512 0.7609 0.7263 0.033 Uiso 0.212(5) 1 calc GR . P A 2
H39F H 0.7962 0.6670 0.7111 0.033 Uiso 0.212(5) 1 calc GR . P A 2
C40A C 0.9551(3) 0.6157(2) 0.6965(2) 0.0213(7) Uani 0.788(5) 1 d . U P A 1
H40A H 0.8632 0.5915 0.7138 0.032 Uiso 0.788(5) 1 calc GR . P A 1
H40B H 0.9802 0.6220 0.7525 0.032 Uiso 0.788(5) 1 calc GR . P A 1
H40C H 1.0223 0.5639 0.6763 0.032 Uiso 0.788(5) 1 calc GR . P A 1
C40B C 1.0865(12) 0.6962(11) 0.6311(9) 0.027(3) Uani 0.212(5) 1 d . U P A 2
H40D H 1.1008 0.6182 0.6533 0.041 Uiso 0.212(5) 1 calc GR . P A 2
H40E H 1.0974 0.7191 0.6822 0.041 Uiso 0.212(5) 1 calc GR . P A 2
H40F H 1.1544 0.7265 0.5737 0.041 Uiso 0.212(5) 1 calc GR . P A 2
C41A C 1.1019(3) 0.7642(3) 0.5829(2) 0.0232(7) Uani 0.788(5) 1 d . U P A 1
H41A H 1.1654 0.7133 0.5592 0.035 Uiso 0.788(5) 1 calc GR . P A 1
H41B H 1.1297 0.7643 0.6406 0.035 Uiso 0.788(5) 1 calc GR . P A 1
H41C H 1.1041 0.8358 0.5329 0.035 Uiso 0.788(5) 1 calc GR . P A 1
C41B C 0.9691(12) 0.8843(9) 0.5559(8) 0.023(3) Uani 0.212(5) 1 d . U P A 2
H41D H 1.0483 0.9004 0.5039 0.035 Uiso 0.212(5) 1 calc GR . P A 2
H41E H 0.9817 0.9065 0.6070 0.035 Uiso 0.212(5) 1 calc GR . P A 2
H41F H 0.8848 0.9228 0.5305 0.035 Uiso 0.212(5) 1 calc GR . P A 2
Cl1 Cl 0.47196(5) 0.80443(4) 0.51410(3) 0.01448(10) Uani 1 1 d . . . . .
N1 N 0.54184(17) 0.70573(13) 0.34755(12) 0.0113(3) Uani 1 1 d . . . . .
N2 N 0.43230(17) 0.65515(13) 0.40503(12) 0.0124(3) Uani 1 1 d . . . . .
N3 N 0.44376(17) 0.56120(13) 0.39087(12) 0.0117(3) Uani 1 1 d . . . . .
Ru1 Ru 0.57957(2) 0.85816(2) 0.34314(2) 0.01010(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.406(3) . ?
C1 C6 1.436(3) . ?
C1 C7 1.501(3) . ?
C1 Ru1 2.2071(19) . ?
C2 C3 1.433(3) . ?
C2 Ru1 2.1947(19) . ?
C3 C4 1.394(3) . ?
C3 Ru1 2.259(2) . ?
C4 C5 1.440(3) . ?
C4 C8 1.519(3) . ?
C4 Ru1 2.2680(19) . ?
C5 C6 1.414(3) . ?
C5 Ru1 2.1602(19) . ?
C6 Ru1 2.146(2) . ?
C8 C9 1.520(4) . ?
C8 C10 1.528(3) . ?
C11 C12 1.381(3) . ?
C11 C18 1.477(3) . ?
C11 N1 1.364(2) . ?
C12 C13 1.492(3) . ?
C12 N3 1.354(3) . ?
C13 C14 1.530(3) . ?
C14 C15 1.532(3) . ?
C15 C16 1.512(4) . ?
C17 N3 1.460(2) . ?
C18 C19 1.498(3) . ?
C18 C25 1.353(3) . ?
C19 C20 1.395(3) . ?
C19 C24 1.400(3) . ?
C20 C21 1.394(3) . ?
C21 C22 1.386(3) . ?
C22 C23 1.388(3) . ?
C23 C24 1.388(3) . ?
C25 C26 1.508(3) . ?
C25 C32 1.505(3) . ?
C26 C27 1.393(3) . ?
C26 C31 1.394(3) . ?
C27 C28 1.393(3) . ?
C28 C29 1.378(3) . ?
C29 C30 1.388(3) . ?
C30 C31 1.392(3) . ?
C32 C33 1.411(3) . ?
C32 C37 1.408(3) . ?
C33 C34 1.408(3) . ?
C33 Ru1 2.0906(19) . ?
C34 C35 1.391(3) . ?
C35 C36 1.395(3) . ?
C35 C38 1.535(3) . ?
C36 C37 1.378(3) . ?
C38 C39A 1.501(4) . ?
C38 C39B 1.444(11) . ?
C38 C40A 1.598(4) . ?
C38 C40B 1.363(12) . ?
C38 C41A 1.511(4) . ?
C38 C41B 1.907(11) . ?
Cl1 Ru1 2.4175(5) . ?
N1 N2 1.327(2) . ?
N1 Ru1 2.1183(16) . ?
N2 N3 1.341(2) . ?

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 C6 117.18(19) . . ?
C2 C1 C7 121.5(2) . . ?
C2 C1 Ru1 70.90(11) . . ?
C6 C1 C7 121.3(2) . . ?
C6 C1 Ru1 68.47(11) . . ?
C7 C1 Ru1 129.44(15) . . ?
C1 C2 C3 121.97(19) . . ?
C1 C2 Ru1 71.86(11) . . ?
C3 C2 Ru1 73.70(11) . . ?
C2 C3 Ru1 68.80(11) . . ?
C4 C3 C2 121.06(19) . . ?
C4 C3 Ru1 72.40(11) . . ?
C3 C4 C5 117.55(19) . . ?
C3 C4 C8 123.00(19) . . ?
C3 C4 Ru1 71.73(11) . . ?
C5 C4 C8 119.38(18) . . ?
C5 C4 Ru1 67.01(11) . . ?
C8 C4 Ru1 130.01(14) . . ?
C4 C5 Ru1 75.13(11) . . ?
C6 C5 C4 121.40(18) . . ?
C6 C5 Ru1 70.30(11) . . ?
C1 C6 Ru1 73.04(11) . . ?
C5 C6 C1 120.69(19) . . ?
C5 C6 Ru1 71.36(11) . . ?
C4 C8 C9 113.69(19) . . ?
C4 C8 C10 108.98(19) . . ?
C9 C8 C10 111.5(2) . . ?
C12 C11 C18 126.64(17) . . ?
N1 C11 C12 107.74(17) . . ?
N1 C11 C18 125.61(17) . . ?
C11 C12 C13 131.20(18) . . ?
N3 C12 C11 104.15(17) . . ?
N3 C12 C13 124.52(18) . . ?
C12 C13 C14 114.78(18) . . ?
C13 C14 C15 111.5(2) . . ?
C16 C15 C14 113.2(2) . . ?
C11 C18 C19 114.54(16) . . ?
C25 C18 C11 121.40(17) . . ?
C25 C18 C19 124.06(18) . . ?
C20 C19 C18 119.50(18) . . ?
C20 C19 C24 118.11(19) . . ?
C24 C19 C18 122.39(18) . . ?
C21 C20 C19 121.1(2) . . ?
C22 C21 C20 120.1(2) . . ?
C21 C22 C23 119.4(2) . . ?
C22 C23 C24 120.6(2) . . ?
C23 C24 C19 120.7(2) . . ?
C18 C25 C26 119.43(17) . . ?
C18 C25 C32 123.72(17) . . ?
C32 C25 C26 116.82(16) . . ?
C27 C26 C25 119.01(18) . . ?
C27 C26 C31 117.56(19) . . ?
C31 C26 C25 123.37(19) . . ?
C28 C27 C26 121.5(2) . . ?
C29 C28 C27 120.3(2) . . ?
C28 C29 C30 119.2(2) . . ?
C29 C30 C31 120.5(2) . . ?
C30 C31 C26 121.1(2) . . ?
C33 C32 C25 124.28(17) . . ?
C37 C32 C25 117.23(17) . . ?
C37 C32 C33 118.40(18) . . ?
C32 C33 Ru1 125.43(14) . . ?
C34 C33 C32 117.14(18) . . ?
C34 C33 Ru1 117.39(14) . . ?
C35 C34 C33 124.16(19) . . ?
C34 C35 C36 117.06(19) . . ?
C34 C35 C38 123.28(19) . . ?
C36 C35 C38 119.7(2) . . ?
C37 C36 C35 120.44(19) . . ?
C36 C37 C32 122.22(19) . . ?
C35 C38 C40A 109.0(2) . . ?
C35 C38 C41B 99.2(4) . . ?
C39A C38 C35 113.5(2) . . ?
C39A C38 C40A 106.7(2) . . ?
C39A C38 C41A 111.2(2) . . ?
C39B C38 C35 110.5(5) . . ?
C39B C38 C41B 94.7(6) . . ?
C40B C38 C35 119.8(5) . . ?
C40B C38 C39B 124.7(7) . . ?
C40B C38 C41B 98.3(7) . . ?
C41A C38 C35 109.1(2) . . ?
C41A C38 C40A 107.1(2) . . ?
C11 N1 Ru1 127.94(13) . . ?
N2 N1 C11 109.95(15) . . ?
N2 N1 Ru1 122.11(12) . . ?
N1 N2 N3 105.84(15) . . ?
C12 N3 C17 128.00(16) . . ?
N2 N3 C12 112.32(16) . . ?
N2 N3 C17 119.67(16) . . ?
C1 Ru1 C3 67.52(8) . . ?
C1 Ru1 C4 80.69(8) . . ?
C1 Ru1 Cl1 113.77(6) . . ?
C2 Ru1 C1 37.24(8) . . ?
C2 Ru1 C3 37.50(8) . . ?
C2 Ru1 C4 66.93(8) . . ?
C2 Ru1 Cl1 88.32(6) . . ?
C3 Ru1 C4 35.87(7) . . ?
C3 Ru1 Cl1 90.27(5) . . ?
C4 Ru1 Cl1 116.23(5) . . ?
C5 Ru1 C1 69.09(8) . . ?
C5 Ru1 C2 80.03(8) . . ?
C5 Ru1 C3 66.48(8) . . ?
C5 Ru1 C4 37.86(8) . . ?
C5 Ru1 Cl1 154.09(6) . . ?
C6 Ru1 C1 38.49(8) . . ?
C6 Ru1 C2 67.92(8) . . ?
C6 Ru1 C3 79.63(8) . . ?
C6 Ru1 C4 68.59(8) . . ?
C6 Ru1 C5 38.34(8) . . ?
C6 Ru1 Cl1 152.22(6) . . ?
C33 Ru1 C1 92.04(8) . . ?
C33 Ru1 C2 119.35(8) . . ?
C33 Ru1 C3 156.85(8) . . ?
C33 Ru1 C4 155.39(8) . . ?
C33 Ru1 C5 117.64(8) . . ?
C33 Ru1 C6 91.10(8) . . ?
C33 Ru1 Cl1 88.25(5) . . ?
C33 Ru1 N1 83.69(7) . . ?
N1 Ru1 C1 157.78(7) . . ?
N1 Ru1 C2 156.52(7) . . ?
N1 Ru1 C3 119.35(7) . . ?
N1 Ru1 C4 94.18(7) . . ?
N1 Ru1 C5 93.58(7) . . ?
N1 Ru1 C6 119.58(7) . . ?
N1 Ru1 Cl1 87.96(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.443
_oxdiff_exptl_absorpt_empirical_full_min 0.782
####################################################################### 
# 
# 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_zb-20191127
_database_code_depnum_ccdc_archive 'CCDC 2075066'
loop_
_audit_author_name
_audit_author_address
'Shuai Guo'
;Capital Normal University
China
;
_audit_update_record             
;
2021-04-02 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_audit_creation_date             2019-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H44 Cl N3 O4 Ru'
_chemical_formula_sum            'C33 H44 Cl N3 O4 Ru'
_chemical_formula_weight         683.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2936(2)
_cell_length_b                   13.2026(3)
_cell_length_c                   15.1517(3)
_cell_angle_alpha                70.654(2)
_cell_angle_beta                 83.062(2)
_cell_angle_gamma                74.253(2)
_cell_volume                     1687.32(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13555
_cell_measurement_temperature    294.7(4)
_cell_measurement_theta_max      30.0680
_cell_measurement_theta_min      4.9210
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33855
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.965
_diffrn_reflns_theta_min         4.815
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.7(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00   1.00   0.50   56.77    --   -0.80 -37.00 -30.00   60
  2  ω    -88.00  17.00   0.50   56.77    --   -0.80 -77.00-180.00  210
  3  ω    -11.00  15.00   0.50   56.77    --   -0.80  37.00-180.00   52
  4  ω     37.00  86.00   0.50   56.77    --   -0.80  37.00-180.00   98
  5  ω    -16.00  68.00   0.50   56.77    --   -0.80  19.00  90.00  168
  6  ω    -21.00  83.00   0.50   56.77    --   -0.80  57.00 -90.00  208
  7  ω    -18.00  21.00   0.50   56.77    --   -0.80  37.00  60.00   78
  8  ω    -10.00  20.00   0.50   56.77    --   -0.80  37.00 150.00   60
  9  ω    -90.00 -40.00   0.50   56.77    --   -0.80 -37.00 -30.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0120882000
_diffrn_orient_matrix_UB_12      0.0302685000
_diffrn_orient_matrix_UB_13      -0.0474152000
_diffrn_orient_matrix_UB_21      -0.0544048000
_diffrn_orient_matrix_UB_22      0.0469136000
_diffrn_orient_matrix_UB_23      0.0059064000
_diffrn_orient_matrix_UB_31      0.0564749000
_diffrn_orient_matrix_UB_32      0.0183219000
_diffrn_orient_matrix_UB_33      0.0134670000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7537
_reflns_number_total             8558
_reflns_odcompleteness_completeness 99.22
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         8558
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²+0.1562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0869
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C18-C14 \\sim C17-C14 \\sim C16-C14 \\sim C15-C14 \\sim C20-C14 \\sim C19-C14
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: C15(0.65) H15A(0.65) H15B(0.65) H15C(0.65) C17(0.65) H17A(0.65)
 H17B(0.65) H17C(0.65) C19(0.65) H19A(0.65) H19B(0.65) H19C(0.65) C16(0.35)
 H16A(0.35) H16B(0.35) H16C(0.35) C20(0.35) H20A(0.35) H20B(0.35) H20C(0.35)
 C18(0.35) H18A(0.35) H18B(0.35) H18C(0.35)
5.a Ternary CH refined with riding coordinates:
 C33(H33)
5.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
5.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C9(H9), C31(H31), C11(H11), C28(H28), C12(H12), C30(H30)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C26(H26A,H26B,H26C), C23(H23A,H23B,H23C), C34(H34A,H34B,
 H34C), C7(H7A,H7B,H7C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C15(H15A,
 H15B,H15C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C16(H16A,H16B,H16C),
 C20(H20A,H20B,H20C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.58054(2) 0.35923(2) 0.33871(2) 0.03157(6) Uani 1 1 d . . . . .
Cl1 Cl 0.53878(6) 0.55679(4) 0.31075(4) 0.05194(12) Uani 1 1 d . . . . .
O4 O 0.89425(17) 0.44734(12) 0.32992(10) 0.0467(3) Uani 1 1 d . . . . .
N1 N 0.53396(16) 0.32124(11) 0.15944(10) 0.0324(3) Uani 1 1 d . . . . .
O2 O 1.00417(17) 0.25667(13) 0.08558(11) 0.0511(3) Uani 1 1 d . . . . .
N2 N 0.45855(18) 0.35179(12) 0.08094(10) 0.0383(3) Uani 1 1 d . . . . .
N3 N 0.36357(17) 0.44510(13) 0.08360(11) 0.0388(3) Uani 1 1 d . . . . .
O3 O 0.8486(2) 0.53125(14) 0.17779(11) 0.0681(5) Uani 1 1 d . . . . .
C24 C 0.77632(19) 0.36118(13) 0.25727(11) 0.0315(3) Uani 1 1 d . . . . .
C3 C 0.48971(18) 0.39166(13) 0.21269(11) 0.0319(3) Uani 1 1 d . . . . .
C21 C 0.84478(19) 0.28865(13) 0.21005(11) 0.0317(3) Uani 1 1 d . . . . .
C13 C 0.78086(19) 0.19803(13) 0.20711(11) 0.0326(3) Uani 1 1 d . . . . .
O1 O 1.0887(2) 0.3252(2) 0.17880(15) 0.0844(7) Uani 1 1 d . . . . .
C27 C 0.6726(2) 0.19086(15) 0.42287(12) 0.0428(4) Uani 1 1 d . . . . .
H27 H 0.755162 0.143575 0.404015 0.051 Uiso 1 1 calc R . . . .
C8 C 0.6354(2) 0.21306(13) 0.18373(11) 0.0326(3) Uani 1 1 d . . . . .
C22 C 0.9924(2) 0.29275(16) 0.15955(13) 0.0400(4) Uani 1 1 d . . . . .
C2 C 0.37491(19) 0.47405(14) 0.16037(12) 0.0359(4) Uani 1 1 d . . . . .
C9 C 0.5776(2) 0.12543(15) 0.18460(13) 0.0399(4) Uani 1 1 d . . . . .
H9 H 0.479498 0.139822 0.167514 0.048 Uiso 1 1 calc R . . . .
C25 C 0.8447(2) 0.45503(15) 0.24797(13) 0.0400(4) Uani 1 1 d . . . . .
C10 C 0.6644(2) 0.01743(15) 0.21055(13) 0.0427(4) Uani 1 1 d . . . . .
C31 C 0.5686(3) 0.33211(18) 0.49516(13) 0.0520(5) Uani 1 1 d . . . . .
H31 H 0.579267 0.379802 0.526016 0.062 Uiso 1 1 calc R . . . .
C32 C 0.6939(2) 0.25454(16) 0.47809(12) 0.0430(4) Uani 1 1 d . . . . .
C4 C 0.2682(2) 0.57230(16) 0.17831(15) 0.0461(4) Uani 1 1 d . . . . .
H4A H 0.274657 0.566982 0.243185 0.055 Uiso 1 1 calc R . . . .
H4B H 0.167527 0.569867 0.169809 0.055 Uiso 1 1 calc R . . . .
C11 C 0.8121(3) 0.00138(15) 0.23128(15) 0.0471(5) Uani 1 1 d . . . . .
H11 H 0.874324 -0.069843 0.246855 0.056 Uiso 1 1 calc R . . . .
C1 C 0.2573(3) 0.50179(19) 0.00785(16) 0.0558(6) Uani 1 1 d . . . . .
H1A H 0.284039 0.467130 -0.040401 0.084 Uiso 1 1 calc GR . . . .
H1B H 0.260254 0.578185 -0.017668 0.084 Uiso 1 1 calc GR . . . .
H1C H 0.158179 0.497116 0.032087 0.084 Uiso 1 1 calc GR . . . .
C28 C 0.5295(3) 0.19837(19) 0.39656(14) 0.0548(6) Uani 1 1 d . . . . .
H28 H 0.518035 0.153844 0.362805 0.066 Uiso 1 1 calc R . . . .
C12 C 0.8689(2) 0.08843(14) 0.22933(14) 0.0418(4) Uani 1 1 d . . . . .
H12 H 0.968639 0.074177 0.243164 0.050 Uiso 1 1 calc R . . . .
C5 C 0.2929(3) 0.68438(18) 0.11630(18) 0.0601(6) Uani 1 1 d . . . . .
H5A H 0.390410 0.690037 0.127865 0.072 Uiso 1 1 calc R . . . .
H5B H 0.292214 0.688949 0.051116 0.072 Uiso 1 1 calc R . . . .
C30 C 0.4250(3) 0.3405(2) 0.46680(16) 0.0615(6) Uani 1 1 d . . . . .
H30 H 0.343987 0.393449 0.479810 0.074 Uiso 1 1 calc R . . . .
C29 C 0.4017(3) 0.2732(2) 0.42090(17) 0.0647(7) Uani 1 1 d . . . . .
C14 C 0.6003(3) -0.08083(17) 0.21736(17) 0.0573(6) Uani 1 1 d D . . . .
C26 C 0.9269(3) 0.5459(2) 0.3354(2) 0.0692(7) Uani 1 1 d . . . . .
H26A H 0.990329 0.573177 0.282931 0.104 Uiso 1 1 calc GR . . . .
H26B H 0.976826 0.528585 0.392430 0.104 Uiso 1 1 calc GR . . . .
H26C H 0.835306 0.601575 0.334585 0.104 Uiso 1 1 calc GR . . . .
C23 C 1.1429(3) 0.2481(2) 0.0323(2) 0.0684(7) Uani 1 1 d . . . . .
H23A H 1.135254 0.312412 -0.022042 0.103 Uiso 1 1 calc GR . . . .
H23B H 1.164555 0.182975 0.013193 0.103 Uiso 1 1 calc GR . . . .
H23C H 1.221809 0.243324 0.070102 0.103 Uiso 1 1 calc GR . . . .
C33 C 0.8493(3) 0.2380(2) 0.51102(17) 0.0692(7) Uani 1 1 d . . . . .
H33 H 0.918989 0.244214 0.456647 0.083 Uiso 1 1 calc R . . . .
C6 C 0.1744(4) 0.7800(2) 0.1342(2) 0.0817(9) Uani 1 1 d . . . . .
H6A H 0.076902 0.765850 0.135632 0.098 Uiso 1 1 calc R . . . .
H6B H 0.188539 0.783788 0.195346 0.098 Uiso 1 1 calc R . . . .
C34 C 0.8960(5) 0.1197(4) 0.5796(3) 0.1270(17) Uani 1 1 d . . . . .
H34A H 0.834293 0.114068 0.635787 0.190 Uiso 1 1 calc GR . . . .
H34B H 0.998832 0.103738 0.594698 0.190 Uiso 1 1 calc GR . . . .
H34C H 0.883933 0.067643 0.551146 0.190 Uiso 1 1 calc GR . . . .
C7 C 0.1759(5) 0.8896(2) 0.0627(3) 0.1134(15) Uani 1 1 d . . . . .
H7A H 0.140378 0.892463 0.004813 0.170 Uiso 1 1 calc GR . . . .
H7B H 0.276203 0.898854 0.053099 0.170 Uiso 1 1 calc GR . . . .
H7C H 0.112240 0.947836 0.084318 0.170 Uiso 1 1 calc GR . . . .
C35 C 0.8577(5) 0.3222(4) 0.5562(2) 0.1138(15) Uani 1 1 d . . . . .
H35A H 0.820351 0.395465 0.514473 0.171 Uiso 1 1 calc GR . . . .
H35B H 0.959758 0.312687 0.569541 0.171 Uiso 1 1 calc GR . . . .
H35C H 0.798233 0.312012 0.613410 0.171 Uiso 1 1 calc GR . . . .
C36 C 0.2479(4) 0.2792(4) 0.3920(3) 0.1244(18) Uani 1 1 d . . . . .
H36A H 0.181600 0.349238 0.391318 0.187 Uiso 1 1 calc GR . . . .
H36B H 0.209536 0.220408 0.435765 0.187 Uiso 1 1 calc GR . . . .
H36C H 0.255529 0.271644 0.330599 0.187 Uiso 1 1 calc GR . . . .
C15 C 0.6144(8) -0.1585(4) 0.3186(3) 0.0875(15) Uani 0.65 1 d D U P A 1
H15A H 0.718096 -0.186374 0.333753 0.131 Uiso 0.65 1 calc GR . P A 1
H15B H 0.571642 -0.219213 0.325189 0.131 Uiso 0.65 1 calc GR . P A 1
H15C H 0.562268 -0.118382 0.360291 0.131 Uiso 0.65 1 calc GR . P A 1
C17 C 0.6821(7) -0.1411(4) 0.1519(4) 0.0867(15) Uani 0.65 1 d D U P A 1
H17A H 0.657968 -0.096289 0.088691 0.130 Uiso 0.65 1 calc GR . P A 1
H17B H 0.653295 -0.209426 0.165444 0.130 Uiso 0.65 1 calc GR . P A 1
H17C H 0.787807 -0.156652 0.159190 0.130 Uiso 0.65 1 calc GR . P A 1
C19 C 0.4307(6) -0.0439(4) 0.1990(6) 0.1012(19) Uani 0.65 1 d D U P A 1
H19A H 0.377955 -0.010960 0.245134 0.152 Uiso 0.65 1 calc GR . P A 1
H19B H 0.395364 -0.107104 0.202615 0.152 Uiso 0.65 1 calc GR . P A 1
H19C H 0.413739 0.009294 0.137774 0.152 Uiso 0.65 1 calc GR . P A 1
C16 C 0.7144(12) -0.1931(6) 0.2533(10) 0.105(3) Uani 0.35 1 d D U P A 2
H16A H 0.796886 -0.197577 0.208876 0.158 Uiso 0.35 1 calc GR . P A 2
H16B H 0.667217 -0.251955 0.261177 0.158 Uiso 0.35 1 calc GR . P A 2
H16C H 0.750226 -0.199728 0.312302 0.158 Uiso 0.35 1 calc GR . P A 2
C20 C 0.4611(12) -0.0777(9) 0.2741(9) 0.092(3) Uani 0.35 1 d D U P A 2
H20A H 0.480169 -0.082038 0.336266 0.138 Uiso 0.35 1 calc GR . P A 2
H20B H 0.422734 -0.139182 0.276623 0.138 Uiso 0.35 1 calc GR . P A 2
H20C H 0.389051 -0.009654 0.246514 0.138 Uiso 0.35 1 calc GR . P A 2
C18 C 0.5690(15) -0.0666(9) 0.1141(7) 0.094(3) Uani 0.35 1 d D U P A 2
H18A H 0.492492 -0.000007 0.090194 0.141 Uiso 0.35 1 calc GR . P A 2
H18B H 0.536326 -0.129065 0.112648 0.141 Uiso 0.35 1 calc GR . P A 2
H18C H 0.658925 -0.062058 0.076090 0.141 Uiso 0.35 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4273(5) . ?
Ru1 C24 2.0726(17) . ?
Ru1 C3 2.0477(16) . ?
Ru1 C27 2.1570(18) . ?
Ru1 C31 2.2706(19) . ?
Ru1 C32 2.3010(17) . ?
Ru1 C28 2.172(2) . ?
Ru1 C30 2.262(2) . ?
Ru1 C29 2.278(2) . ?
O4 C25 1.339(2) . ?
O4 C26 1.444(3) . ?
N1 N2 1.3411(19) . ?
N1 C3 1.376(2) . ?
N1 C8 1.438(2) . ?
O2 C22 1.338(2) . ?
O2 C23 1.434(3) . ?
N2 N3 1.316(2) . ?
N3 C2 1.362(2) . ?
N3 C1 1.468(2) . ?
O3 C25 1.203(2) . ?
C24 C21 1.359(2) . ?
C24 C25 1.500(2) . ?
C3 C2 1.398(2) . ?
C21 C13 1.488(2) . ?
C21 C22 1.493(2) . ?
C13 C8 1.384(2) . ?
C13 C12 1.406(2) . ?
O1 C22 1.194(2) . ?
C27 H27 0.9300 . ?
C27 C32 1.429(3) . ?
C27 C28 1.403(3) . ?
C8 C9 1.397(2) . ?
C2 C4 1.487(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(3) . ?
C10 C11 1.390(3) . ?
C10 C14 1.537(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.388(3) . ?
C31 C30 1.416(4) . ?
C32 C33 1.520(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.529(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.379(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C28 H28 0.9300 . ?
C28 C29 1.422(4) . ?
C12 H12 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.511(3) . ?
C30 H30 0.9300 . ?
C30 C29 1.367(4) . ?
C29 C36 1.519(4) . ?
C14 C15 1.535(5) . ?
C14 C17 1.486(5) . ?
C14 C19 1.549(6) . ?
C14 C16 1.539(9) . ?
C14 C20 1.463(9) . ?
C14 C18 1.567(9) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C33 H33 0.9800 . ?
C33 C34 1.541(4) . ?
C33 C35 1.508(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.495(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
C24 Ru1 Cl1 89.27(5) . . ?
C24 Ru1 C27 91.19(7) . . ?
C24 Ru1 C31 123.67(8) . . ?
C24 Ru1 C32 96.13(7) . . ?
C24 Ru1 C28 115.15(9) . . ?
C24 Ru1 C30 159.95(8) . . ?
C24 Ru1 C29 151.93(10) . . ?
C3 Ru1 Cl1 89.61(5) . . ?
C3 Ru1 C24 82.53(6) . . ?
C3 Ru1 C27 120.49(7) . . ?
C3 Ru1 C31 153.76(8) . . ?
C3 Ru1 C32 157.71(7) . . ?
C3 Ru1 C28 93.40(7) . . ?
C3 Ru1 C30 117.46(8) . . ?
C3 Ru1 C29 92.98(8) . . ?
C27 Ru1 Cl1 149.70(6) . . ?
C27 Ru1 C31 65.40(8) . . ?
C27 Ru1 C32 37.22(7) . . ?
C27 Ru1 C28 37.83(8) . . ?
C27 Ru1 C30 77.61(8) . . ?
C27 Ru1 C29 67.20(9) . . ?
C31 Ru1 Cl1 89.41(6) . . ?
C31 Ru1 C32 35.35(8) . . ?
C31 Ru1 C29 64.75(9) . . ?
C32 Ru1 Cl1 112.65(5) . . ?
C28 Ru1 Cl1 155.58(8) . . ?
C28 Ru1 C31 77.33(8) . . ?
C28 Ru1 C32 66.90(8) . . ?
C28 Ru1 C30 65.00(10) . . ?
C28 Ru1 C29 37.17(10) . . ?
C30 Ru1 Cl1 92.18(7) . . ?
C30 Ru1 C31 36.41(9) . . ?
C30 Ru1 C32 64.92(8) . . ?
C30 Ru1 C29 35.05(10) . . ?
C29 Ru1 Cl1 118.50(8) . . ?
C29 Ru1 C32 77.70(8) . . ?
C25 O4 C26 116.02(18) . . ?
N2 N1 C3 115.21(14) . . ?
N2 N1 C8 116.29(14) . . ?
C3 N1 C8 127.91(13) . . ?
C22 O2 C23 118.42(18) . . ?
N3 N2 N1 102.44(14) . . ?
N2 N3 C2 113.83(14) . . ?
N2 N3 C1 117.66(17) . . ?
C2 N3 C1 128.46(17) . . ?
C21 C24 Ru1 126.63(12) . . ?
C21 C24 C25 117.70(16) . . ?
C25 C24 Ru1 115.64(12) . . ?
N1 C3 Ru1 122.57(11) . . ?
N1 C3 C2 102.06(14) . . ?
C2 C3 Ru1 135.28(13) . . ?
C24 C21 C13 122.72(16) . . ?
C24 C21 C22 121.95(15) . . ?
C13 C21 C22 115.31(15) . . ?
C8 C13 C21 124.23(14) . . ?
C8 C13 C12 115.42(15) . . ?
C12 C13 C21 120.35(16) . . ?
Ru1 C27 H27 123.5 . . ?
C32 C27 Ru1 76.86(11) . . ?
C32 C27 H27 119.4 . . ?
C28 C27 Ru1 71.66(11) . . ?
C28 C27 H27 119.4 . . ?
C28 C27 C32 121.2(2) . . ?
C13 C8 N1 120.89(14) . . ?
C13 C8 C9 122.69(16) . . ?
C9 C8 N1 116.40(16) . . ?
O2 C22 C21 110.85(15) . . ?
O1 C22 O2 122.52(18) . . ?
O1 C22 C21 126.62(18) . . ?
N3 C2 C3 106.46(15) . . ?
N3 C2 C4 120.90(15) . . ?
C3 C2 C4 132.45(17) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.95(18) . . ?
C10 C9 H9 119.5 . . ?
O4 C25 C24 111.35(15) . . ?
O3 C25 O4 123.34(17) . . ?
O3 C25 C24 125.20(17) . . ?
C9 C10 C11 117.03(17) . . ?
C9 C10 C14 121.8(2) . . ?
C11 C10 C14 121.20(18) . . ?
Ru1 C31 H31 128.2 . . ?
C32 C31 Ru1 73.52(11) . . ?
C32 C31 H31 119.1 . . ?
C32 C31 C30 121.7(2) . . ?
C30 C31 Ru1 71.45(12) . . ?
C30 C31 H31 119.1 . . ?
C27 C32 Ru1 65.91(9) . . ?
C27 C32 C33 119.6(2) . . ?
C31 C32 Ru1 71.13(11) . . ?
C31 C32 C27 116.34(19) . . ?
C31 C32 C33 124.0(2) . . ?
C33 C32 Ru1 131.62(14) . . ?
C2 C4 H4A 108.5 . . ?
C2 C4 H4B 108.5 . . ?
C2 C4 C5 115.21(18) . . ?
H4A C4 H4B 107.5 . . ?
C5 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.66(17) . . ?
C12 C11 H11 119.2 . . ?
N3 C1 H1A 109.5 . . ?
N3 C1 H1B 109.5 . . ?
N3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Ru1 C28 H28 126.3 . . ?
C27 C28 Ru1 70.52(11) . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.8(2) . . ?
C29 C28 Ru1 75.48(14) . . ?
C29 C28 H28 119.6 . . ?
C13 C12 H12 118.9 . . ?
C11 C12 C13 122.16(18) . . ?
C11 C12 H12 118.9 . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 C4 112.1(2) . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
Ru1 C30 H30 128.1 . . ?
C31 C30 Ru1 72.14(12) . . ?
C31 C30 H30 118.9 . . ?
C29 C30 Ru1 73.14(14) . . ?
C29 C30 C31 122.1(2) . . ?
C29 C30 H30 118.9 . . ?
C28 C29 Ru1 67.35(12) . . ?
C28 C29 C36 119.7(3) . . ?
C30 C29 Ru1 71.81(14) . . ?
C30 C29 C28 117.4(2) . . ?
C30 C29 C36 122.9(3) . . ?
C36 C29 Ru1 129.80(18) . . ?
C10 C14 C19 111.9(2) . . ?
C10 C14 C16 112.4(4) . . ?
C10 C14 C18 105.1(4) . . ?
C15 C14 C10 107.9(2) . . ?
C15 C14 C19 105.4(4) . . ?
C17 C14 C10 111.0(3) . . ?
C17 C14 C15 110.2(4) . . ?
C17 C14 C19 110.1(4) . . ?
C16 C14 C18 106.5(7) . . ?
C20 C14 C10 111.0(4) . . ?
C20 C14 C16 111.4(7) . . ?
C20 C14 C18 110.0(7) . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C23 H23A 109.5 . . ?
O2 C23 H23B 109.5 . . ?
O2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C32 C33 H33 108.3 . . ?
C32 C33 C34 108.0(2) . . ?
C34 C33 H33 108.3 . . ?
C35 C33 C32 113.1(3) . . ?
C35 C33 H33 108.3 . . ?
C35 C33 C34 110.6(3) . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 C5 113.8(3) . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C36 H36A 109.5 . . ?
C29 C36 H36B 109.5 . . ?
C29 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.802
_oxdiff_exptl_absorpt_empirical_full_min 0.303

#===END
####################################################################### 
# 
# 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_zb-zx
_database_code_depnum_ccdc_archive 'CCDC 2075063'
loop_
_audit_author_name
_audit_author_address
'Shuai Guo'
;Capital Normal University
China
;
_audit_update_record             
;
2021-04-02 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_audit_creation_date             2019-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H42 Cl N3 O Ru, C H2 Cl2, 0.5(C6 H14)'
_chemical_formula_sum            'C43 H51 Cl3 N3 O Ru'
_chemical_formula_weight         833.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1O1Cl1Ru1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.6278(2)
_cell_length_b                   19.7257(2)
_cell_length_c                   26.6898(2)
_cell_angle_alpha                87.2160(10)
_cell_angle_beta                 76.2490(10)
_cell_angle_gamma                88.1330(10)
_cell_volume                     7980.52(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    40234
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      75.6820
_cell_measurement_theta_min      2.8800
_shelx_estimated_absorpt_T_max   0.417
_shelx_estimated_absorpt_T_min   0.299
_exptl_absorpt_coefficient_mu    5.307
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3464
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            96205
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.992
_diffrn_reflns_theta_min         2.243
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00 -19.00   0.50    0.05    --  -47.82   9.00  60.00   50
  2  ω    -63.00  17.00   0.50    0.05    --  -47.82  57.00  60.00  160
  3  ω    -61.00  -6.00   0.50    0.05    --  -47.82  57.00 -60.00  110
  4  ω    -60.00  25.00   0.50    0.05    --  -47.82  37.00-180.00  170
  5  ω     -4.00  45.00   0.50    0.05    --   47.82  -9.00-113.00   98
  6  ω     76.00 114.00   0.50    0.10    --  104.75  -9.00-113.00   76
  7  ω    148.00 174.00   0.50    0.10    --  104.75  45.00-180.00   52
  8  ω     84.00 125.00   0.50    0.10    --  104.75 -77.00 -90.00   82
  9  ω     58.00 108.00   0.50    0.10    --  104.75 -94.00-120.00  100
 10  ω     48.00  95.00   0.50    0.05    --   47.82-125.00-150.00   94
 11  ω     38.00  64.00   0.50    0.10    --  104.75 -77.00 -90.00   52
 12  ω     31.00 119.00   0.50    0.10    --  104.75 -15.00-150.00  176
 13  ω     59.00  96.00   0.50    0.10    --  104.75 -94.00   0.00   74
 14  ω     71.00 102.00   0.50    0.10    --  104.75 -94.00  60.00   62
 15  ω     78.00 108.00   0.50    0.10    --  104.75 -94.00  90.00   60
 16  ω     39.00  67.00   0.50    0.10    --  104.75 -94.00  60.00   56
 17  ω     33.00 117.00   0.50    0.10    --  104.75 -45.00 120.00  168
 18  ω    107.00 171.00   0.50    0.10    --  104.75   9.00  60.00  128
 19  ω     29.00 116.00   0.50    0.05    --   47.82   9.00  60.00  174
 20  ω     32.00 109.00   0.50    0.10    --  104.75 -94.00 -60.00  154
 21  ω     30.00 118.00   0.50    0.10    --  104.75 -30.00 -90.00  176
 22  ω     32.00 121.00   0.50    0.10    --  104.75 -61.00  30.00  178
 23  ω     32.00  90.00   0.50    0.10    --  104.75 -94.00 150.00  116
 24  ω   -118.00 -40.00   0.50    0.05    --  -47.82  -9.00-113.00  156
 25  ω   -113.00 -34.00   0.50    0.10    -- -102.00  45.00-180.00  158
 26  ω   -117.00 -75.00   0.50    0.10    -- -102.00 125.00-180.00   84
 27  ω   -112.00 -31.00   0.50    0.10    -- -102.00  61.00 -90.00  162
 28  ω    -97.00 -71.00   0.50    0.10    -- -102.00   9.00  60.00   52
 29  ω   -171.00 -90.00   0.50    0.10    -- -102.00  -9.00-113.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0789382000
_diffrn_orient_matrix_UB_12      0.0503529000
_diffrn_orient_matrix_UB_13      0.0065797000
_diffrn_orient_matrix_UB_21      0.0628327000
_diffrn_orient_matrix_UB_22      0.0596407000
_diffrn_orient_matrix_UB_23      -0.0039559000
_diffrn_orient_matrix_UB_31      0.0111917000
_diffrn_orient_matrix_UB_32      0.0049342000
_diffrn_orient_matrix_UB_33      -0.0589793000
_diffrn_oxdiff_digest_frames     
;
016590161ce0ea2cc1f32ddada40587049000506b9d
;
_diffrn_oxdiff_digest_hkl        
;
01b6c9f2fb492d8fae7bdb37195476cb674136
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23569
_reflns_number_total             31941
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.195
_refine_diff_density_min         -2.739
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1924
_refine_ls_number_reflns         31941
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0797P)²+16.6954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1688
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C1C, C154, C156, C76, C77, C78
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C1C \\sim C154 \\sim C156 \\sim C76 \\sim C77 \\sim C78: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
4. Others
 Sof(C76A)=Sof(H76A)=Sof(C77A)=Sof(H77D)=Sof(H77E)=Sof(H77F)=Sof(C78A)=
 Sof(H78D)=Sof(H78E)=Sof(H78F)=1-FVAR(1)
 Sof(C76)=Sof(H76)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C78)=Sof(H78A)=
 Sof(H78B)=Sof(H78C)=FVAR(1)
 Sof(C1A)=Sof(H1A)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C1C)=Sof(H1CA)=
 Sof(H1CB)=Sof(H1CC)=1-FVAR(2)
 Sof(C154)=Sof(H154)=Sof(C155)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C156)=
 Sof(H15D)=Sof(H15E)=Sof(H15F)=FVAR(2)
5.a Riding coordinates:
 C28(H28A,H28B,H28C)
5.b Ternary CH refined with riding coordinates:
 C37(H37), C1A(H1A), C154(H154), C76(H76), C76A(H76A), C115(H115)
5.c Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C142(H14A,H14B), C143(H14C,
 H14D), C144(H14E,H14F), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B),
 C103(H10A,H10B), C104(H10C,H10D), C105(H10E,H10F), C157(H15G,H15H), C158(H15I,
 H15J), C159(H15K,H15L), C160(H16V,H16W), C162(H16D,H16E), C163(H16F,H16G),
 C164(H16H,H16I), C165(H16J,H16K), C168(H16R,H16S), C169(H16T,H16U), C170(H17A,
 H17B), C171(H17C,H17D)
5.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C32(H32), C33(H33), C35(H35),
  C36(H36), C121(H121), C122(H122), C125(H125), C128(H128), C129(H129),
 C130(H130), C131(H131), C132(H132), C135(H135), C136(H136), C137(H137),
 C138(H138), C139(H139), C149(H149), C150(H150), C152(H152), C153(H153),
 C43(H43), C44(H44), C47(H47), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54),
  C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C71(H71), C72(H72),
 C74(H74), C75(H75), C82(H82), C83(H83), C86(H86), C89(H89), C90(H90), C91(H91),
  C92(H92), C93(H93), C96(H96), C97(H97), C98(H98), C99(H99), C100(H100),
 C110(H110), C111(H111), C113(H113), C114(H114)
5.e Idealised Me refined as rotating group:
 C1(H1B,H1C,H1D), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC),
 C118(H11A,H11B,H11C), C145(H14G,H14H,H14I), C146(H14J,H14K,H14L), C147(H14M,
 H14N,H14O), C155(H15A,H15B,H15C), C156(H15D,H15E,H15F), C40(H40A,H40B,H40C),
 C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C77(H77A,H77B,
 H77C), C77A(H77D,H77E,H77F), C78(H78A,H78B,H78C), C78A(H78D,H78E,H78F),
 C79(H79A,H79B,H79C), C106(H10G,H10H,H10I), C107(H10J,H10K,H10L), C108(H10M,
 H10N,H10O), C116(H11D,H11E,H11F), C117(H11G,H11H,H11I), C161(H16A,H16B,H16C),
 C166(H16L,H16M,H16N), C167(H16O,H16P,H16Q), C172(H17E,H17F,H17G)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3384(3) 0.8016(2) -0.07682(16) 0.0470(11) Uani 1 1 d . . . . .
H1B H 0.3738 0.7825 -0.0545 0.071 Uiso 1 1 calc GR . . . .
H1C H 0.3321 0.8497 -0.0729 0.071 Uiso 1 1 calc GR . . . .
H1D H 0.3665 0.7925 -0.1120 0.071 Uiso 1 1 calc GR . . . .
C2 C 0.2494(3) 0.77033(17) -0.06276(14) 0.0300(8) Uani 1 1 d . . . . .
C3 C 0.1902(2) 0.78258(17) -0.01123(13) 0.0241(7) Uani 1 1 d . . . . .
C4 C 0.1083(2) 0.75125(17) 0.00300(14) 0.0266(7) Uani 1 1 d . . . . .
H4 H 0.0917 0.7219 -0.0191 0.032 Uiso 1 1 calc R . . . .
C5 C 0.0525(2) 0.76421(16) 0.04992(14) 0.0251(7) Uani 1 1 d . . . . .
H5 H -0.0011 0.7423 0.0596 0.030 Uiso 1 1 calc R . . . .
C6 C 0.0745(2) 0.80991(15) 0.08375(13) 0.0204(6) Uani 1 1 d . . . . .
C7 C 0.1533(2) 0.84617(15) 0.06839(12) 0.0189(6) Uani 1 1 d . . . . .
C8 C 0.2108(2) 0.82893(16) 0.02180(13) 0.0233(7) Uani 1 1 d . . . . .
H8 H 0.2654 0.8494 0.0124 0.028 Uiso 1 1 calc R . . . .
C9 C 0.0110(2) 0.81673(16) 0.13508(13) 0.0218(7) Uani 1 1 d . . . . .
C10 C 0.0109(2) 0.75919(15) 0.17420(14) 0.0209(7) Uani 1 1 d . . . . .
C11 C 0.0319(2) 0.69208(17) 0.15988(14) 0.0253(7) Uani 1 1 d . . . . .
H11 H 0.0421 0.6816 0.1253 0.030 Uiso 1 1 calc R . . . .
C12 C 0.0379(2) 0.64098(17) 0.19696(15) 0.0299(8) Uani 1 1 d . . . . .
H12 H 0.0521 0.5968 0.1868 0.036 Uiso 1 1 calc R . . . .
C13 C 0.0232(2) 0.65489(17) 0.24824(15) 0.0280(8) Uani 1 1 d . . . . .
H13 H 0.0273 0.6204 0.2727 0.034 Uiso 1 1 calc R . . . .
C14 C 0.0020(2) 0.72113(16) 0.26336(14) 0.0247(7) Uani 1 1 d . . . . .
H14 H -0.0084 0.7310 0.2980 0.030 Uiso 1 1 calc R . . . .
C15 C -0.0036(2) 0.77240(15) 0.22666(13) 0.0214(6) Uani 1 1 d . . . . .
H15 H -0.0173 0.8165 0.2372 0.026 Uiso 1 1 calc R . . . .
C16 C -0.0414(2) 0.87297(15) 0.14518(12) 0.0194(6) Uani 1 1 d . . . . .
C17 C -0.1183(2) 0.88093(16) 0.18983(13) 0.0199(6) Uani 1 1 d . . . . .
C18 C -0.1827(2) 0.83090(16) 0.20294(14) 0.0243(7) Uani 1 1 d . . . . .
H18 H -0.1749 0.7906 0.1855 0.029 Uiso 1 1 calc R . . . .
C19 C -0.2579(2) 0.84149(18) 0.24184(15) 0.0300(8) Uani 1 1 d . . . . .
H19 H -0.3002 0.8081 0.2504 0.036 Uiso 1 1 calc R . . . .
C20 C -0.2707(2) 0.90150(19) 0.26821(15) 0.0312(8) Uani 1 1 d . . . . .
H20 H -0.3215 0.9084 0.2940 0.037 Uiso 1 1 calc R . . . .
C21 C -0.2072(2) 0.95106(18) 0.25568(14) 0.0272(7) Uani 1 1 d . . . . .
H21 H -0.2152 0.9913 0.2731 0.033 Uiso 1 1 calc R . . . .
C22 C -0.1315(2) 0.94046(17) 0.21704(13) 0.0231(7) Uani 1 1 d . . . . .
H22 H -0.0889 0.9737 0.2092 0.028 Uiso 1 1 calc R . . . .
C23 C -0.0256(2) 0.93349(16) 0.11002(12) 0.0194(6) Uani 1 1 d . . . . .
C24 C -0.0859(2) 0.97378(16) 0.09103(12) 0.0202(6) Uani 1 1 d . . . . .
C25 C -0.1824(2) 0.96754(17) 0.09702(13) 0.0226(7) Uani 1 1 d . . . . .
H25A H -0.2042 1.0071 0.0805 0.027 Uiso 1 1 calc R . . . .
H25B H -0.2112 0.9673 0.1335 0.027 Uiso 1 1 calc R . . . .
C26 C -0.2076(2) 0.90358(17) 0.07408(13) 0.0225(7) Uani 1 1 d . . . . .
H26A H -0.1863 0.9065 0.0368 0.027 Uiso 1 1 calc R . . . .
H26B H -0.1798 0.8641 0.0872 0.027 Uiso 1 1 calc R . . . .
C27 C -0.3071(2) 0.89513(19) 0.08778(14) 0.0291(8) Uani 1 1 d . . . . .
H27A H -0.3273 0.8882 0.1249 0.035 Uiso 1 1 calc R . . . .
H27B H -0.3350 0.9366 0.0777 0.035 Uiso 1 1 calc R . . . .
C28 C -0.3359(3) 0.8361(2) 0.06179(19) 0.0425(10) Uani 1 1 d . . . . .
H28A H -0.3421 0.7965 0.0846 0.064 Uiso 1 1 d R . . . .
H28B H -0.3914 0.8474 0.0536 0.064 Uiso 1 1 d R . . . .
H28C H -0.2924 0.8272 0.0306 0.064 Uiso 1 1 d R . . . .
C29 C -0.0646(2) 1.08163(17) 0.03362(13) 0.0254(7) Uani 1 1 d . . . . .
H29A H -0.0890 1.1172 0.0565 0.038 Uiso 1 1 calc GR . . . .
H29B H -0.1084 1.0671 0.0168 0.038 Uiso 1 1 calc GR . . . .
H29C H -0.0147 1.0983 0.0081 0.038 Uiso 1 1 calc GR . . . .
C30 C 0.1123(3) 1.0570(2) 0.19388(17) 0.0374(9) Uani 1 1 d . . . . .
H30A H 0.1035 1.0610 0.2305 0.056 Uiso 1 1 calc GR . . . .
H30B H 0.0563 1.0530 0.1855 0.056 Uiso 1 1 calc GR . . . .
H30C H 0.1411 1.0966 0.1762 0.056 Uiso 1 1 calc GR . . . .
C31 C 0.1686(2) 0.99509(17) 0.17739(13) 0.0233(7) Uani 1 1 d . . . . .
C32 C 0.1316(2) 0.92811(17) 0.19111(12) 0.0208(6) Uani 1 1 d . . . . .
H32 H 0.0735 0.9246 0.2098 0.025 Uiso 1 1 calc R . . . .
C33 C 0.18146(19) 0.86842(16) 0.17689(11) 0.0185(6) Uani 1 1 d . . . . .
H33 H 0.1572 0.8264 0.1883 0.022 Uiso 1 1 calc R . . . .
C34 C 0.2693(2) 0.87163(16) 0.14500(12) 0.0186(6) Uani 1 1 d . . . . .
C35 C 0.3016(2) 0.93736(16) 0.12918(12) 0.0202(6) Uani 1 1 d . . . . .
H35 H 0.3565 0.9413 0.1063 0.024 Uiso 1 1 calc R . . . .
C36 C 0.2536(2) 0.99797(16) 0.14682(12) 0.0210(6) Uani 1 1 d . . . . .
H36 H 0.2797 1.0399 0.1377 0.025 Uiso 1 1 calc R . . . .
C37 C 0.3260(2) 0.81000(17) 0.12613(12) 0.0231(7) Uani 1 1 d . . . . .
H37 H 0.3471 0.8155 0.0886 0.028 Uiso 1 1 calc R . . . .
C38 C 0.2760(2) 0.74294(16) 0.13835(13) 0.0252(7) Uani 1 1 d . . . . .
H38A H 0.2258 0.7453 0.1234 0.038 Uiso 1 1 calc GR . . . .
H38B H 0.2566 0.7356 0.1751 0.038 Uiso 1 1 calc GR . . . .
H38C H 0.3143 0.7061 0.1242 0.038 Uiso 1 1 calc GR . . . .
C39 C 0.4063(2) 0.8064(2) 0.14980(15) 0.0343(8) Uani 1 1 d . . . . .
H39A H 0.3870 0.8012 0.1867 0.051 Uiso 1 1 calc GR . . . .
H39B H 0.4389 0.8474 0.1407 0.051 Uiso 1 1 calc GR . . . .
H39C H 0.4433 0.7682 0.1368 0.051 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.24575(5) 0.98317(4) 0.02477(3) 0.02265(16) Uani 1 1 d . . . . .
N1 N 0.05524(17) 0.96326(13) 0.09348(10) 0.0187(5) Uani 1 1 d . . . . .
N2 N 0.04758(18) 1.01894(14) 0.06511(11) 0.0217(6) Uani 1 1 d . . . . .
N3 N -0.03671(18) 1.02422(13) 0.06326(10) 0.0206(5) Uani 1 1 d . . . . .
O1 O 0.2254(2) 0.73641(15) -0.09371(11) 0.0406(7) Uani 1 1 d . . . . .
Ru1 Ru 0.17775(2) 0.92965(2) 0.10774(2) 0.01685(7) Uani 1 1 d . . . . .
C1A C -0.0305(7) 0.4616(5) 0.0983(4) 0.044(3) Uani 0.511(8) 1 d . . P A 2
H1A H 0.0117 0.4852 0.1128 0.053 Uiso 0.511(8) 1 calc R . P A 2
C1B C -0.1201(8) 0.4624(6) 0.1375(4) 0.058(3) Uani 0.511(8) 1 d . . P A 2
H1BA H -0.1466 0.5070 0.1372 0.087 Uiso 0.511(8) 1 calc GR . P A 2
H1BB H -0.1118 0.4507 0.1714 0.087 Uiso 0.511(8) 1 calc GR . P A 2
H1BC H -0.1578 0.4301 0.1283 0.087 Uiso 0.511(8) 1 calc GR . P A 2
C1C C -0.0344(7) 0.4971(5) 0.0472(3) 0.049(3) Uani 0.511(8) 1 d . U P A 2
H1CA H -0.0745 0.4740 0.0321 0.073 Uiso 0.511(8) 1 calc GR . P A 2
H1CB H 0.0232 0.4965 0.0244 0.073 Uiso 0.511(8) 1 calc GR . P A 2
H1CC H -0.0544 0.5432 0.0529 0.073 Uiso 0.511(8) 1 calc GR . P A 2
C118 C -0.0758(3) 0.4468(2) 0.32477(15) 0.0360(9) Uani 1 1 d . . . . .
H11A H -0.1131 0.4631 0.3027 0.054 Uiso 1 1 calc GR . . . .
H11B H -0.1036 0.4562 0.3599 0.054 Uiso 1 1 calc GR . . . .
H11C H -0.0661 0.3987 0.3216 0.054 Uiso 1 1 calc GR . . . .
C119 C 0.0117(2) 0.48223(16) 0.30899(13) 0.0224(7) Uani 1 1 d . . . . .
C120 C 0.0696(2) 0.47020(16) 0.25679(13) 0.0221(7) Uani 1 1 d . . . . .
C121 C 0.1516(2) 0.50131(16) 0.24277(12) 0.0217(6) Uani 1 1 d . . . . .
H121 H 0.1684 0.5305 0.2649 0.026 Uiso 1 1 calc R . . . .
C122 C 0.2075(2) 0.48794(16) 0.19539(12) 0.0219(7) Uani 1 1 d . . . . .
H122 H 0.2613 0.5095 0.1855 0.026 Uiso 1 1 calc R . . . .
C123 C 0.1847(2) 0.44259(16) 0.16203(12) 0.0211(6) Uani 1 1 d . . . . .
C124 C 0.1057(2) 0.40713(16) 0.17686(12) 0.0202(6) Uani 1 1 d . . . . .
C125 C 0.0479(2) 0.42454(17) 0.22391(13) 0.0226(7) Uani 1 1 d . . . . .
H125 H -0.0070 0.4046 0.2333 0.027 Uiso 1 1 calc R . . . .
C126 C 0.2493(2) 0.43469(16) 0.11088(12) 0.0231(7) Uani 1 1 d . . . . .
C127 C 0.2520(3) 0.49192(17) 0.07163(13) 0.0261(7) Uani 1 1 d . . . . .
C128 C 0.2284(2) 0.55875(17) 0.08524(13) 0.0269(7) Uani 1 1 d . . . . .
H128 H 0.2153 0.5692 0.1199 0.032 Uiso 1 1 calc R . . . .
C129 C 0.2241(3) 0.60992(19) 0.04809(15) 0.0350(9) Uani 1 1 d . . . . .
H129 H 0.2093 0.6541 0.0582 0.042 Uiso 1 1 calc R . . . .
C130 C 0.2417(4) 0.5958(2) -0.00353(16) 0.0501(13) Uani 1 1 d . . . . .
H130 H 0.2379 0.6300 -0.0282 0.060 Uiso 1 1 calc R . . . .
C131 C 0.2651(4) 0.5295(2) -0.01814(15) 0.0543(14) Uani 1 1 d . . . . .
H131 H 0.2777 0.5195 -0.0529 0.065 Uiso 1 1 calc R . . . .
C132 C 0.2698(3) 0.47848(19) 0.01879(15) 0.0432(11) Uani 1 1 d . . . . .
H132 H 0.2849 0.4345 0.0084 0.052 Uiso 1 1 calc R . . . .
C133 C 0.3010(2) 0.37785(17) 0.10169(12) 0.0223(7) Uani 1 1 d . . . . .
C134 C 0.3797(2) 0.36897(17) 0.05818(13) 0.0279(8) Uani 1 1 d . . . . .
C135 C 0.4458(3) 0.41653(19) 0.04694(15) 0.0367(9) Uani 1 1 d . . . . .
H135 H 0.4388 0.4564 0.0649 0.044 Uiso 1 1 calc R . . . .
C136 C 0.5225(3) 0.4052(2) 0.00910(17) 0.0504(13) Uani 1 1 d . . . . .
H136 H 0.5658 0.4379 0.0015 0.060 Uiso 1 1 calc R . . . .
C137 C 0.5350(3) 0.3454(2) -0.01750(17) 0.0527(13) Uani 1 1 d . . . . .
H137 H 0.5867 0.3376 -0.0424 0.063 Uiso 1 1 calc R . . . .
C138 C 0.4697(3) 0.2975(2) -0.00661(15) 0.0402(10) Uani 1 1 d . . . . .
H138 H 0.4778 0.2572 -0.0240 0.048 Uiso 1 1 calc R . . . .
C139 C 0.3919(3) 0.30961(19) 0.03037(13) 0.0310(8) Uani 1 1 d . . . . .
H139 H 0.3475 0.2778 0.0366 0.037 Uiso 1 1 calc R . . . .
C140 C 0.2828(2) 0.31755(15) 0.13710(11) 0.0173(6) Uani 1 1 d . . . . .
C141 C 0.3414(2) 0.27711(16) 0.15694(11) 0.0183(6) Uani 1 1 d . . . . .
C142 C 0.4384(2) 0.28190(17) 0.15227(13) 0.0222(7) Uani 1 1 d . . . . .
H14A H 0.4684 0.2828 0.1160 0.027 Uiso 1 1 calc R . . . .
H14B H 0.4588 0.2415 0.1686 0.027 Uiso 1 1 calc R . . . .
C143 C 0.4638(2) 0.34461(18) 0.17672(14) 0.0270(7) Uani 1 1 d . . . . .
H14C H 0.4382 0.3850 0.1634 0.032 Uiso 1 1 calc R . . . .
H14D H 0.4403 0.3412 0.2138 0.032 Uiso 1 1 calc R . . . .
C144 C 0.5640(3) 0.3510(2) 0.16502(17) 0.0395(10) Uani 1 1 d . . . . .
H14E H 0.5896 0.3087 0.1754 0.047 Uiso 1 1 calc R . . . .
H14F H 0.5865 0.3581 0.1281 0.047 Uiso 1 1 calc R . . . .
C145 C 0.5930(3) 0.4088(3) 0.1924(2) 0.0583(14) Uani 1 1 d . . . . .
H14G H 0.5771 0.4514 0.1777 0.087 Uiso 1 1 calc GR . . . .
H14H H 0.6558 0.4060 0.1882 0.087 Uiso 1 1 calc GR . . . .
H14I H 0.5646 0.4055 0.2285 0.087 Uiso 1 1 calc GR . . . .
C146 C 0.3174(2) 0.16876(16) 0.21395(12) 0.0216(6) Uani 1 1 d . . . . .
H14J H 0.3430 0.1337 0.1910 0.032 Uiso 1 1 calc GR . . . .
H14K H 0.2666 0.1517 0.2386 0.032 Uiso 1 1 calc GR . . . .
H14L H 0.3599 0.1829 0.2318 0.032 Uiso 1 1 calc GR . . . .
C147 C 0.1387(3) 0.1920(2) 0.05534(16) 0.0380(9) Uani 1 1 d . . . . .
H14M H 0.1062 0.1546 0.0740 0.057 Uiso 1 1 calc GR . . . .
H14N H 0.1947 0.1938 0.0641 0.057 Uiso 1 1 calc GR . . . .
H14O H 0.1478 0.1863 0.0189 0.057 Uiso 1 1 calc GR . . . .
C148 C 0.0879(2) 0.25688(18) 0.06937(12) 0.0240(7) Uani 1 1 d . . . . .
C149 C 0.0020(2) 0.2591(2) 0.09848(14) 0.0319(8) Uani 1 1 d . . . . .
H149 H -0.0271 0.2186 0.1087 0.038 Uiso 1 1 calc R . . . .
C150 C -0.0433(3) 0.3216(3) 0.11340(19) 0.0490(12) Uani 1 1 d . . . . .
H150 H -0.0999 0.3205 0.1346 0.059 Uiso 1 1 calc R . . . .
C151 C -0.0050(4) 0.3843(3) 0.0971(2) 0.0568(15) Uani 1 1 d . . . . .
C152 C 0.0840(4) 0.3830(2) 0.06683(17) 0.0517(14) Uani 1 1 d . . . . .
H152 H 0.1117 0.4237 0.0550 0.062 Uiso 1 1 calc R . . . .
C153 C 0.1304(3) 0.3209(2) 0.05470(13) 0.0329(8) Uani 1 1 d . . . . .
H153 H 0.1893 0.3215 0.0370 0.040 Uiso 1 1 calc R . . . .
C154 C -0.0737(6) 0.4429(5) 0.1244(4) 0.0312(19) Uani 0.489(8) 1 d . U P A 1
H154 H -0.0898 0.4339 0.1618 0.037 Uiso 0.489(8) 1 calc R . P A 1
C155 C -0.1546(6) 0.4458(5) 0.1040(4) 0.051(3) Uani 0.489(8) 1 d . . P A 1
H15A H -0.1388 0.4557 0.0674 0.076 Uiso 0.489(8) 1 calc GR . P A 1
H15B H -0.1941 0.4807 0.1205 0.076 Uiso 0.489(8) 1 calc GR . P A 1
H15C H -0.1832 0.4028 0.1108 0.076 Uiso 0.489(8) 1 calc GR . P A 1
C156 C -0.0208(5) 0.5083(4) 0.1118(3) 0.034(2) Uani 0.489(8) 1 d . U P A 1
H15D H 0.0280 0.5053 0.1280 0.051 Uiso 0.489(8) 1 calc GR . P A 1
H15E H -0.0581 0.5464 0.1245 0.051 Uiso 0.489(8) 1 calc GR . P A 1
H15F H 0.0009 0.5141 0.0751 0.051 Uiso 0.489(8) 1 calc GR . P A 1
Cl4 Cl 0.00849(5) 0.27169(4) 0.21987(3) 0.02666(17) Uani 1 1 d . . . . .
N10 N 0.20134(17) 0.28879(13) 0.15298(10) 0.0176(5) Uani 1 1 d . . . . .
N11 N 0.20637(17) 0.23302(13) 0.18158(10) 0.0188(5) Uani 1 1 d . . . . .
N12 N 0.29096(17) 0.22666(13) 0.18423(10) 0.0181(5) Uani 1 1 d . . . . .
O4 O 0.03417(17) 0.51879(13) 0.33862(9) 0.0296(5) Uani 1 1 d . . . . .
Ru4 Ru 0.08012(2) 0.32409(2) 0.13759(2) 0.02099(8) Uani 1 1 d . . . . .
C40 C 0.4019(2) 0.9529(2) 0.82404(15) 0.0357(9) Uani 1 1 d . . . . .
H40A H 0.3726 0.9728 0.7990 0.054 Uiso 1 1 calc GR . . . .
H40B H 0.3696 0.9641 0.8580 0.054 Uiso 1 1 calc GR . . . .
H40C H 0.4051 0.9045 0.8214 0.054 Uiso 1 1 calc GR . . . .
C41 C 0.4938(2) 0.98016(16) 0.81409(12) 0.0201(6) Uani 1 1 d . . . . .
C42 C 0.5554(2) 0.96832(16) 0.76310(12) 0.0186(6) Uani 1 1 d . . . . .
C43 C 0.6374(2) 0.99916(16) 0.75126(12) 0.0188(6) Uani 1 1 d . . . . .
H43 H 0.6521 1.0282 0.7742 0.023 Uiso 1 1 calc R . . . .
C44 C 0.6965(2) 0.98603(16) 0.70509(12) 0.0199(6) Uani 1 1 d . . . . .
H44 H 0.7506 1.0073 0.6968 0.024 Uiso 1 1 calc R . . . .
C45 C 0.6765(2) 0.94113(16) 0.67042(12) 0.0191(6) Uani 1 1 d . . . . .
C46 C 0.5972(2) 0.90572(16) 0.68300(12) 0.0182(6) Uani 1 1 d . . . . .
C47 C 0.5362(2) 0.92304(16) 0.72921(12) 0.0191(6) Uani 1 1 d . . . . .
H47 H 0.4812 0.9033 0.7372 0.023 Uiso 1 1 calc R . . . .
C48 C 0.7430(2) 0.93463(16) 0.61975(12) 0.0213(7) Uani 1 1 d . . . . .
C49 C 0.7463(3) 0.99314(17) 0.58109(12) 0.0263(7) Uani 1 1 d . . . . .
C50 C 0.7231(2) 1.05943(17) 0.59598(13) 0.0269(7) Uani 1 1 d . . . . .
H50 H 0.7092 1.0686 0.6309 0.032 Uiso 1 1 calc R . . . .
C51 C 0.7204(3) 1.11216(18) 0.55954(14) 0.0344(9) Uani 1 1 d . . . . .
H51 H 0.7060 1.1561 0.5703 0.041 Uiso 1 1 calc R . . . .
C52 C 0.7391(4) 1.0994(2) 0.50741(15) 0.0502(13) Uani 1 1 d . . . . .
H52 H 0.7367 1.1343 0.4831 0.060 Uiso 1 1 calc R . . . .
C53 C 0.7615(4) 1.0333(2) 0.49212(15) 0.0565(15) Uani 1 1 d . . . . .
H53 H 0.7744 1.0242 0.4572 0.068 Uiso 1 1 calc R . . . .
C54 C 0.7648(3) 0.98106(19) 0.52827(13) 0.0429(11) Uani 1 1 d . . . . .
H54 H 0.7795 0.9373 0.5173 0.052 Uiso 1 1 calc R . . . .
C55 C 0.7951(2) 0.87818(16) 0.61001(12) 0.0232(7) Uani 1 1 d . . . . .
C56 C 0.8743(3) 0.87048(18) 0.56652(13) 0.0305(8) Uani 1 1 d . . . . .
C57 C 0.9389(3) 0.9196(2) 0.55497(16) 0.0430(11) Uani 1 1 d . . . . .
H57 H 0.9305 0.9596 0.5727 0.052 Uiso 1 1 calc R . . . .
C58 C 1.0156(3) 0.9093(2) 0.5172(2) 0.0594(16) Uani 1 1 d . . . . .
H58 H 1.0580 0.9427 0.5099 0.071 Uiso 1 1 calc R . . . .
C59 C 1.0302(3) 0.8499(2) 0.49015(18) 0.0588(15) Uani 1 1 d . . . . .
H59 H 1.0821 0.8433 0.4651 0.071 Uiso 1 1 calc R . . . .
C60 C 0.9666(3) 0.8008(2) 0.50105(16) 0.0443(11) Uani 1 1 d . . . . .
H60 H 0.9758 0.7606 0.4835 0.053 Uiso 1 1 calc R . . . .
C61 C 0.8882(3) 0.81142(19) 0.53843(14) 0.0345(9) Uani 1 1 d . . . . .
H61 H 0.8448 0.7788 0.5446 0.041 Uiso 1 1 calc R . . . .
C62 C 0.7765(2) 0.81668(16) 0.64410(12) 0.0190(6) Uani 1 1 d . . . . .
C63 C 0.8349(2) 0.77488(16) 0.66360(12) 0.0200(6) Uani 1 1 d . . . . .
C64 C 0.9320(2) 0.77821(17) 0.65865(14) 0.0244(7) Uani 1 1 d . . . . .
H64A H 0.9619 0.7768 0.6224 0.029 Uiso 1 1 calc R . . . .
H64B H 0.9511 0.7384 0.6763 0.029 Uiso 1 1 calc R . . . .
C65 C 0.9597(2) 0.84180(19) 0.68082(15) 0.0302(8) Uani 1 1 d . . . . .
H65A H 0.9377 0.8402 0.7180 0.036 Uiso 1 1 calc R . . . .
H65B H 0.9343 0.8818 0.6668 0.036 Uiso 1 1 calc R . . . .
C66 C 1.0602(3) 0.8465(2) 0.66738(18) 0.0446(11) Uani 1 1 d . . . . .
H66A H 1.0852 0.8050 0.6794 0.053 Uiso 1 1 calc R . . . .
H66B H 1.0814 0.8505 0.6301 0.053 Uiso 1 1 calc R . . . .
C67 C 1.0920(3) 0.9063(3) 0.6911(2) 0.0610(15) Uani 1 1 d . . . . .
H67A H 1.0776 0.9478 0.6742 0.092 Uiso 1 1 calc GR . . . .
H67B H 1.1547 0.9024 0.6868 0.092 Uiso 1 1 calc GR . . . .
H67C H 1.0638 0.9067 0.7272 0.092 Uiso 1 1 calc GR . . . .
C68 C 0.8089(2) 0.66630(17) 0.71963(13) 0.0234(7) Uani 1 1 d . . . . .
H68A H 0.8355 0.6317 0.6964 0.035 Uiso 1 1 calc GR . . . .
H68B H 0.7576 0.6487 0.7434 0.035 Uiso 1 1 calc GR . . . .
H68C H 0.8503 0.6800 0.7384 0.035 Uiso 1 1 calc GR . . . .
C69 C 0.6398(3) 0.69206(19) 0.55870(15) 0.0323(8) Uani 1 1 d . . . . .
H69A H 0.6072 0.6542 0.5766 0.048 Uiso 1 1 calc GR . . . .
H69B H 0.6952 0.6937 0.5682 0.048 Uiso 1 1 calc GR . . . .
H69C H 0.6502 0.6870 0.5221 0.048 Uiso 1 1 calc GR . . . .
C70 C 0.5878(2) 0.75688(18) 0.57305(12) 0.0255(7) Uani 1 1 d . . . . .
C71 C 0.5011(3) 0.7574(2) 0.60115(14) 0.0322(8) Uani 1 1 d . . . . .
H71 H 0.4729 0.7163 0.6107 0.039 Uiso 1 1 calc R . . . .
C72 C 0.4537(3) 0.8193(2) 0.61593(17) 0.0430(11) Uani 1 1 d . . . . .
H72 H 0.3965 0.8174 0.6362 0.052 Uiso 1 1 calc R . . . .
C73 C 0.4912(3) 0.8825(2) 0.60065(17) 0.0460(12) Uani 1 1 d . . . . .
C74 C 0.5816(4) 0.8828(2) 0.57172(14) 0.0441(12) Uani 1 1 d . . . . .
H74 H 0.6089 0.9239 0.5608 0.053 Uiso 1 1 calc R . . . .
C75 C 0.6296(3) 0.82115(19) 0.55976(13) 0.0322(8) Uani 1 1 d . . . . .
H75 H 0.6890 0.8223 0.5430 0.039 Uiso 1 1 calc R . . . .
C76 C 0.4222(6) 0.9410(4) 0.6228(3) 0.0262(19) Uani 0.508(8) 1 d . U P B 1
H76 H 0.4008 0.9338 0.6603 0.031 Uiso 0.508(8) 1 calc R . P B 1
C76A C 0.4614(7) 0.9581(5) 0.6041(4) 0.035(2) Uani 0.492(8) 1 d . . P B 2
H76A H 0.5007 0.9822 0.6205 0.042 Uiso 0.492(8) 1 calc R . P B 2
C77 C 0.4741(5) 1.0072(4) 0.6107(3) 0.0313(18) Uani 0.508(8) 1 d . U P B 1
H77A H 0.5238 1.0040 0.6260 0.047 Uiso 0.508(8) 1 calc GR . P B 1
H77B H 0.4365 1.0446 0.6246 0.047 Uiso 0.508(8) 1 calc GR . P B 1
H77C H 0.4942 1.0142 0.5740 0.047 Uiso 0.508(8) 1 calc GR . P B 1
C77A C 0.4601(6) 0.9949(5) 0.5520(3) 0.045(2) Uani 0.492(8) 1 d . . P B 2
H77D H 0.5187 0.9953 0.5303 0.068 Uiso 0.492(8) 1 calc GR . P B 2
H77E H 0.4386 1.0407 0.5578 0.068 Uiso 0.492(8) 1 calc GR . P B 2
H77F H 0.4221 0.9715 0.5354 0.068 Uiso 0.492(8) 1 calc GR . P B 2
C78 C 0.3447(5) 0.9431(4) 0.5972(4) 0.040(2) Uani 0.508(8) 1 d . U P B 1
H78A H 0.3660 0.9498 0.5605 0.060 Uiso 0.508(8) 1 calc GR . P B 1
H78B H 0.3052 0.9799 0.6103 0.060 Uiso 0.508(8) 1 calc GR . P B 1
H78C H 0.3141 0.9011 0.6047 0.060 Uiso 0.508(8) 1 calc GR . P B 1
C78A C 0.3712(8) 0.9568(5) 0.6398(4) 0.050(3) Uani 0.492(8) 1 d . . P B 2
H78D H 0.3347 0.9270 0.6271 0.075 Uiso 0.492(8) 1 calc GR . P B 2
H78E H 0.3456 1.0018 0.6416 0.075 Uiso 0.492(8) 1 calc GR . P B 2
H78F H 0.3758 0.9409 0.6737 0.075 Uiso 0.492(8) 1 calc GR . P B 2
Cl2 Cl 0.50101(5) 0.76968(4) 0.72391(3) 0.02435(16) Uani 1 1 d . . . . .
N4 N 0.69499(17) 0.78839(13) 0.65930(10) 0.0175(5) Uani 1 1 d . . . . .
N5 N 0.69946(17) 0.73197(13) 0.68736(10) 0.0175(5) Uani 1 1 d . . . . .
N6 N 0.78350(17) 0.72466(13) 0.69025(10) 0.0186(5) Uani 1 1 d . . . . .
O2 O 0.51692(16) 1.01043(13) 0.84684(9) 0.0281(5) Uani 1 1 d . . . . .
Ru2 Ru 0.57515(2) 0.82310(2) 0.64243(2) 0.01979(8) Uani 1 1 d . . . . .
C79 C 0.1693(3) 0.7012(2) 0.57155(15) 0.0435(11) Uani 1 1 d . . . . .
H79A H 0.1342 0.7202 0.5491 0.065 Uiso 1 1 calc GR . . . .
H79B H 0.1402 0.7094 0.6067 0.065 Uiso 1 1 calc GR . . . .
H79C H 0.1768 0.6532 0.5672 0.065 Uiso 1 1 calc GR . . . .
C80 C 0.2575(2) 0.73360(17) 0.55858(13) 0.0250(7) Uani 1 1 d . . . . .
C81 C 0.3187(2) 0.72241(16) 0.50753(12) 0.0196(6) Uani 1 1 d . . . . .
C82 C 0.4019(2) 0.75223(16) 0.49570(13) 0.0231(7) Uani 1 1 d . . . . .
H82 H 0.4174 0.7806 0.5188 0.028 Uiso 1 1 calc R . . . .
C83 C 0.4601(2) 0.73906(16) 0.44970(13) 0.0227(7) Uani 1 1 d . . . . .
H83 H 0.5144 0.7601 0.4414 0.027 Uiso 1 1 calc R . . . .
C84 C 0.43972(19) 0.69430(15) 0.41459(12) 0.0162(6) Uani 1 1 d . . . . .
C85 C 0.3594(2) 0.66012(15) 0.42710(12) 0.0161(6) Uani 1 1 d . . . . .
C86 C 0.2992(2) 0.67752(15) 0.47299(12) 0.0183(6) Uani 1 1 d . . . . .
H86 H 0.2437 0.6583 0.4808 0.022 Uiso 1 1 calc R . . . .
C87 C 0.50722(19) 0.68648(15) 0.36491(12) 0.0176(6) Uani 1 1 d . . . . .
C88 C 0.51301(18) 0.74408(15) 0.32580(12) 0.0176(6) Uani 1 1 d . . . . .
C89 C 0.4863(2) 0.81059(17) 0.33997(14) 0.0253(7) Uani 1 1 d . . . . .
H89 H 0.4689 0.8201 0.3748 0.030 Uiso 1 1 calc R . . . .
C90 C 0.4854(2) 0.86247(17) 0.30269(15) 0.0289(8) Uani 1 1 d . . . . .
H90 H 0.4684 0.9063 0.3128 0.035 Uiso 1 1 calc R . . . .
C91 C 0.5096(2) 0.84933(17) 0.25086(14) 0.0252(7) Uani 1 1 d . . . . .
H91 H 0.5089 0.8841 0.2261 0.030 Uiso 1 1 calc R . . . .
C92 C 0.53503(18) 0.78387(16) 0.23593(13) 0.0204(6) Uani 1 1 d . . . . .
H92 H 0.5513 0.7747 0.2010 0.025 Uiso 1 1 calc R . . . .
C93 C 0.53636(17) 0.73197(15) 0.27270(12) 0.0163(6) Uani 1 1 d . . . . .
H93 H 0.5530 0.6883 0.2621 0.020 Uiso 1 1 calc R . . . .
C94 C 0.55813(19) 0.62882(15) 0.35698(12) 0.0166(6) Uani 1 1 d . . . . .
C95 C 0.63899(18) 0.61958(15) 0.31499(12) 0.0168(6) Uani 1 1 d . . . . .
C96 C 0.70619(19) 0.66676(16) 0.30648(12) 0.0191(6) Uani 1 1 d . . . . .
H96 H 0.6985 0.7060 0.3252 0.023 Uiso 1 1 calc R . . . .
C97 C 0.7842(2) 0.65521(17) 0.27023(13) 0.0241(7) Uani 1 1 d . . . . .
H97 H 0.8283 0.6872 0.2644 0.029 Uiso 1 1 calc R . . . .
C98 C 0.7974(2) 0.59658(18) 0.24249(13) 0.0268(7) Uani 1 1 d . . . . .
H98 H 0.8503 0.5890 0.2185 0.032 Uiso 1 1 calc R . . . .
C99 C 0.7308(2) 0.54899(17) 0.25078(13) 0.0233(7) Uani 1 1 d . . . . .
H99 H 0.7389 0.5096 0.2323 0.028 Uiso 1 1 calc R . . . .
C100 C 0.6522(2) 0.56090(17) 0.28688(13) 0.0212(6) Uani 1 1 d . . . . .
H100 H 0.6078 0.5292 0.2923 0.025 Uiso 1 1 calc R . . . .
C101 C 0.5366(2) 0.56839(15) 0.39162(12) 0.0171(6) Uani 1 1 d . . . . .
C102 C 0.5921(2) 0.52487(16) 0.41244(12) 0.0190(6) Uani 1 1 d . . . . .
C103 C 0.6884(2) 0.52664(16) 0.40909(12) 0.0202(6) Uani 1 1 d . . . . .
H10A H 0.7197 0.5256 0.3731 0.024 Uiso 1 1 calc R . . . .
H10B H 0.7057 0.4862 0.4267 0.024 Uiso 1 1 calc R . . . .
C104 C 0.7166(2) 0.58893(16) 0.43245(12) 0.0209(6) Uani 1 1 d . . . . .
H10C H 0.6932 0.6297 0.4183 0.025 Uiso 1 1 calc R . . . .
H10D H 0.6929 0.5869 0.4695 0.025 Uiso 1 1 calc R . . . .
C105 C 0.8167(2) 0.59192(18) 0.42076(14) 0.0265(7) Uani 1 1 d . . . . .
H10E H 0.8396 0.5499 0.4334 0.032 Uiso 1 1 calc R . . . .
H10F H 0.8395 0.5954 0.3836 0.032 Uiso 1 1 calc R . . . .
C106 C 0.8496(3) 0.6510(2) 0.44479(18) 0.0397(9) Uani 1 1 d . . . . .
H10G H 0.8336 0.6929 0.4292 0.059 Uiso 1 1 calc GR . . . .
H10H H 0.9125 0.6474 0.4392 0.059 Uiso 1 1 calc GR . . . .
H10I H 0.8234 0.6500 0.4812 0.059 Uiso 1 1 calc GR . . . .
C107 C 0.5600(2) 0.41592(17) 0.46775(13) 0.0255(7) Uani 1 1 d . . . . .
H10J H 0.5849 0.3808 0.4447 0.038 Uiso 1 1 calc GR . . . .
H10K H 0.5074 0.3999 0.4913 0.038 Uiso 1 1 calc GR . . . .
H10L H 0.6018 0.4280 0.4868 0.038 Uiso 1 1 calc GR . . . .
C108 C 0.3909(3) 0.4403(2) 0.30878(18) 0.0441(10) Uani 1 1 d . . . . .
H10M H 0.3541 0.4056 0.3285 0.066 Uiso 1 1 calc GR . . . .
H10N H 0.4459 0.4401 0.3189 0.066 Uiso 1 1 calc GR . . . .
H10O H 0.4017 0.4317 0.2727 0.066 Uiso 1 1 calc GR . . . .
C109 C 0.3455(2) 0.50833(18) 0.31865(13) 0.0240(7) Uani 1 1 d . . . . .
C110 C 0.2573(2) 0.51524(16) 0.34537(12) 0.0214(7) Uani 1 1 d . . . . .
H110 H 0.2245 0.4763 0.3555 0.026 Uiso 1 1 calc R . . . .
C111 C 0.21572(19) 0.57994(16) 0.35766(11) 0.0159(6) Uani 1 1 d . . . . .
H111 H 0.1580 0.5818 0.3773 0.019 Uiso 1 1 calc R . . . .
C112 C 0.25982(18) 0.64079(15) 0.34077(10) 0.0128(5) Uani 1 1 d . . . . .
C113 C 0.35100(18) 0.63473(16) 0.31346(10) 0.0152(6) Uani 1 1 d . . . . .
H113 H 0.3826 0.6738 0.3014 0.018 Uiso 1 1 calc R . . . .
C114 C 0.3932(2) 0.57042(18) 0.30465(11) 0.0206(6) Uani 1 1 d . . . . .
H114 H 0.4533 0.5681 0.2895 0.025 Uiso 1 1 calc R . . . .
C115 C 0.2186(2) 0.71036(16) 0.35086(12) 0.0226(6) Uani 1 1 d . . . . .
H115 H 0.2579 0.7362 0.3661 0.027 Uiso 1 1 calc R . . . .
C116 C 0.1279(3) 0.7109(2) 0.38826(13) 0.0370(9) Uani 1 1 d . . . . .
H11D H 0.0903 0.6804 0.3770 0.055 Uiso 1 1 calc GR . . . .
H11E H 0.1028 0.7560 0.3890 0.055 Uiso 1 1 calc GR . . . .
H11F H 0.1338 0.6965 0.4222 0.055 Uiso 1 1 calc GR . . . .
C117 C 0.2146(3) 0.74652(19) 0.29917(14) 0.0328(8) Uani 1 1 d . . . . .
H11G H 0.2730 0.7496 0.2775 0.049 Uiso 1 1 calc GR . . . .
H11H H 0.1896 0.7913 0.3053 0.049 Uiso 1 1 calc GR . . . .
H11I H 0.1787 0.7212 0.2825 0.049 Uiso 1 1 calc GR . . . .
Cl3 Cl 0.25713(5) 0.52591(4) 0.46695(3) 0.01882(15) Uani 1 1 d . . . . .
N7 N 0.45351(17) 0.54109(13) 0.40516(10) 0.0170(5) Uani 1 1 d . . . . .
N8 N 0.45555(18) 0.48437(13) 0.43344(10) 0.0207(5) Uani 1 1 d . . . . .
N9 N 0.53831(18) 0.47555(14) 0.43797(10) 0.0205(5) Uani 1 1 d . . . . .
O3 O 0.27933(19) 0.76742(15) 0.59037(10) 0.0374(6) Uani 1 1 d . . . . .
Ru3 Ru 0.33588(2) 0.57776(2) 0.38611(2) 0.01347(7) Uani 1 1 d . . . . .
C157 C 0.0667(2) 0.43670(17) 0.44484(13) 0.0265(7) Uani 1 1 d . . . . .
H15G H 0.0620 0.4726 0.4194 0.032 Uiso 1 1 calc R . . . .
H15H H 0.1052 0.4519 0.4655 0.032 Uiso 1 1 calc R . . . .
Cl5 Cl -0.03921(6) 0.42082(5) 0.48525(4) 0.0436(2) Uani 1 1 d . . . . .
Cl6 Cl 0.11307(7) 0.36251(5) 0.41288(4) 0.0374(2) Uani 1 1 d . . . . .
C158 C 0.4402(3) 0.07098(18) 0.04615(13) 0.0291(8) Uani 1 1 d . . . . .
H15I H 0.4611 0.0382 0.0690 0.035 Uiso 1 1 calc R . . . .
H15J H 0.3948 0.0499 0.0334 0.035 Uiso 1 1 calc R . . . .
Cl7 Cl 0.39559(7) 0.14328(5) 0.08061(4) 0.0415(2) Uani 1 1 d . . . . .
Cl8 Cl 0.52795(7) 0.09428(5) -0.00605(4) 0.0512(3) Uani 1 1 d . . . . .
C159 C 0.6904(3) 0.3178(2) 0.30122(17) 0.0363(9) Uani 1 1 d . . . . .
H15K H 0.7023 0.2831 0.3258 0.044 Uiso 1 1 calc R . . . .
H15L H 0.6486 0.3000 0.2838 0.044 Uiso 1 1 calc R . . . .
Cl9 Cl 0.64405(7) 0.39076(5) 0.33436(4) 0.0425(2) Uani 1 1 d . . . . .
Cl10 Cl 0.78798(9) 0.33712(8) 0.25595(7) 0.0911(6) Uani 1 1 d . . . . .
C160 C 0.1846(3) 0.8173(2) 0.80003(17) 0.0371(9) Uani 1 1 d . . . . .
H16V H 0.1980 0.7829 0.8244 0.045 Uiso 1 1 calc R . . . .
H16W H 0.1417 0.7991 0.7836 0.045 Uiso 1 1 calc R . . . .
Cl11 Cl 0.13968(7) 0.89057(5) 0.83321(4) 0.0421(2) Uani 1 1 d . . . . .
Cl12 Cl 0.28036(9) 0.83671(9) 0.75340(8) 0.1080(8) Uani 1 1 d . . . . .
C161 C 0.6863(3) 0.8191(2) 0.41638(16) 0.0395(9) Uani 1 1 d . . . . .
H16A H 0.6700 0.8300 0.3844 0.059 Uiso 1 1 calc GR . . . .
H16B H 0.6375 0.8287 0.4447 0.059 Uiso 1 1 calc GR . . . .
H16C H 0.7023 0.7717 0.4180 0.059 Uiso 1 1 calc GR . . . .
C162 C 0.7633(3) 0.8607(3) 0.4194(2) 0.0554(13) Uani 1 1 d . . . . .
H16D H 0.7452 0.9082 0.4197 0.066 Uiso 1 1 calc R . . . .
H16E H 0.7788 0.8492 0.4519 0.066 Uiso 1 1 calc R . . . .
C163 C 0.8436(3) 0.8520(2) 0.37664(16) 0.0368(9) Uani 1 1 d . . . . .
H16F H 0.8276 0.8609 0.3440 0.044 Uiso 1 1 calc R . . . .
H16G H 0.8641 0.8051 0.3776 0.044 Uiso 1 1 calc R . . . .
C164 C 0.9189(3) 0.8978(3) 0.37893(19) 0.0490(11) Uani 1 1 d . . . . .
H16H H 0.8983 0.9447 0.3783 0.059 Uiso 1 1 calc R . . . .
H16I H 0.9352 0.8886 0.4115 0.059 Uiso 1 1 calc R . . . .
C165 C 0.9986(3) 0.8893(2) 0.33604(19) 0.0469(11) Uani 1 1 d . . . . .
H16J H 0.9826 0.9013 0.3037 0.056 Uiso 1 1 calc R . . . .
H16K H 1.0163 0.8418 0.3354 0.056 Uiso 1 1 calc R . . . .
C166 C 1.0769(3) 0.9307(2) 0.3388(2) 0.0490(11) Uani 1 1 d . . . . .
H16L H 1.1247 0.9217 0.3097 0.074 Uiso 1 1 calc GR . . . .
H16M H 1.0946 0.9185 0.3701 0.074 Uiso 1 1 calc GR . . . .
H16N H 1.0610 0.9781 0.3382 0.074 Uiso 1 1 calc GR . . . .
C167 C 0.4334(3) 0.5719(2) 0.1620(2) 0.0507(12) Uani 1 1 d . . . . .
H16O H 0.4185 0.5901 0.1311 0.076 Uiso 1 1 calc GR . . . .
H16P H 0.3844 0.5784 0.1909 0.076 Uiso 1 1 calc GR . . . .
H16Q H 0.4471 0.5243 0.1588 0.076 Uiso 1 1 calc GR . . . .
C168 C 0.5133(3) 0.6084(3) 0.17029(19) 0.0524(12) Uani 1 1 d . . . . .
H16R H 0.4968 0.6555 0.1772 0.063 Uiso 1 1 calc R . . . .
H16S H 0.5296 0.5880 0.2006 0.063 Uiso 1 1 calc R . . . .
C169 C 0.5914(3) 0.6063(2) 0.12604(19) 0.0493(11) Uani 1 1 d . . . . .
H16T H 0.5737 0.6246 0.0956 0.059 Uiso 1 1 calc R . . . .
H16U H 0.6086 0.5591 0.1202 0.059 Uiso 1 1 calc R . . . .
C170 C 0.6707(3) 0.6434(2) 0.13084(16) 0.0405(10) Uani 1 1 d . . . . .
H17A H 0.6888 0.6250 0.1612 0.049 Uiso 1 1 calc R . . . .
H17B H 0.6536 0.6906 0.1368 0.049 Uiso 1 1 calc R . . . .
C171 C 0.7487(3) 0.6412(2) 0.08579(19) 0.0486(11) Uani 1 1 d . . . . .
H17C H 0.7315 0.6609 0.0555 0.058 Uiso 1 1 calc R . . . .
H17D H 0.7655 0.5941 0.0792 0.058 Uiso 1 1 calc R . . . .
C172 C 0.8276(3) 0.6779(2) 0.09273(17) 0.0417(10) Uani 1 1 d . . . . .
H17E H 0.8754 0.6724 0.0630 0.063 Uiso 1 1 calc GR . . . .
H17F H 0.8448 0.6594 0.1229 0.063 Uiso 1 1 calc GR . . . .
H17G H 0.8130 0.7253 0.0967 0.063 Uiso 1 1 calc GR . . . .


_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 1.497(6) . ?
C2 C3 1.489(5) . ?
C2 O1 1.220(5) . ?
C3 C4 1.402(5) . ?
C3 C8 1.396(5) . ?
C4 C5 1.375(5) . ?
C5 C6 1.412(4) . ?
C6 C7 1.408(4) . ?
C6 C9 1.498(5) . ?
C7 C8 1.399(5) . ?
C7 Ru1 2.088(3) . ?
C9 C10 1.504(4) . ?
C9 C16 1.355(5) . ?
C10 C11 1.403(5) . ?
C10 C15 1.400(5) . ?
C11 C12 1.395(5) . ?
C12 C13 1.373(5) . ?
C13 C14 1.392(5) . ?
C14 C15 1.389(4) . ?
C16 C17 1.488(5) . ?
C16 C23 1.472(4) . ?
C17 C18 1.405(4) . ?
C17 C22 1.394(5) . ?
C18 C19 1.389(5) . ?
C19 C20 1.391(5) . ?
C20 C21 1.389(5) . ?
C21 C22 1.390(5) . ?
C23 C24 1.384(4) . ?
C23 N1 1.376(4) . ?
C24 C25 1.486(4) . ?
C24 N3 1.356(4) . ?
C25 C26 1.531(5) . ?
C26 C27 1.523(5) . ?
C27 C28 1.516(5) . ?
C29 N3 1.464(4) . ?
C30 C31 1.502(5) . ?
C31 C32 1.454(5) . ?
C31 C36 1.385(5) . ?
C31 Ru1 2.288(3) . ?
C32 C33 1.407(5) . ?
C32 Ru1 2.169(3) . ?
C33 C34 1.435(4) . ?
C33 Ru1 2.168(3) . ?
C34 C35 1.415(4) . ?
C34 C37 1.514(4) . ?
C34 Ru1 2.193(3) . ?
C35 C36 1.430(5) . ?
C35 Ru1 2.157(3) . ?
C36 Ru1 2.266(3) . ?
C37 C38 1.540(5) . ?
C37 C39 1.531(5) . ?
Cl1 Ru1 2.4238(8) . ?
N1 N2 1.322(4) . ?
N1 Ru1 2.119(3) . ?
N2 N3 1.330(4) . ?
C1A C1B 1.535(14) . ?
C1A C1C 1.515(12) . ?
C1A C151 1.564(10) . ?
C118 C119 1.515(5) . ?
C119 C120 1.495(5) . ?
C119 O4 1.213(4) . ?
C120 C121 1.400(5) . ?
C120 C125 1.391(5) . ?
C121 C122 1.387(5) . ?
C122 C123 1.403(5) . ?
C123 C124 1.402(5) . ?
C123 C126 1.504(4) . ?
C124 C125 1.412(5) . ?
C124 Ru4 2.086(3) . ?
C126 C127 1.497(4) . ?
C126 C133 1.357(5) . ?
C127 C128 1.399(5) . ?
C127 C132 1.408(5) . ?
C128 C129 1.392(5) . ?
C129 C130 1.380(5) . ?
C130 C131 1.394(6) . ?
C131 C132 1.387(5) . ?
C133 C134 1.489(4) . ?
C133 C140 1.474(4) . ?
C134 C135 1.388(5) . ?
C134 C139 1.400(5) . ?
C135 C136 1.391(5) . ?
C136 C137 1.391(6) . ?
C137 C138 1.381(7) . ?
C138 C139 1.394(5) . ?
C140 C141 1.378(4) . ?
C140 N10 1.374(4) . ?
C141 C142 1.497(4) . ?
C141 N12 1.360(4) . ?
C142 C143 1.532(5) . ?
C143 C144 1.530(5) . ?
C144 C145 1.521(6) . ?
C146 N12 1.463(4) . ?
C147 C148 1.499(5) . ?
C148 C149 1.382(5) . ?
C148 C153 1.440(5) . ?
C148 Ru4 2.282(3) . ?
C149 C150 1.427(6) . ?
C149 Ru4 2.249(4) . ?
C150 C151 1.397(8) . ?
C150 Ru4 2.177(4) . ?
C151 C152 1.433(8) . ?
C151 C154 1.629(11) . ?
C151 Ru4 2.192(4) . ?
C152 C153 1.414(6) . ?
C152 Ru4 2.158(4) . ?
C153 Ru4 2.168(4) . ?
C154 C155 1.489(12) . ?
C154 C156 1.535(11) . ?
Cl4 Ru4 2.4147(9) . ?
N10 N11 1.319(4) . ?
N10 Ru4 2.121(3) . ?
N11 N12 1.342(4) . ?
C40 C41 1.509(5) . ?
C41 C42 1.492(4) . ?
C41 O2 1.210(4) . ?
C42 C43 1.397(4) . ?
C42 C47 1.389(4) . ?
C43 C44 1.383(4) . ?
C44 C45 1.405(5) . ?
C45 C46 1.404(4) . ?
C45 C48 1.505(4) . ?
C46 C47 1.416(4) . ?
C46 Ru2 2.081(3) . ?
C48 C49 1.504(4) . ?
C48 C55 1.356(5) . ?
C49 C50 1.397(5) . ?
C49 C54 1.401(5) . ?
C50 C51 1.396(5) . ?
C51 C52 1.386(5) . ?
C52 C53 1.393(6) . ?
C53 C54 1.386(5) . ?
C55 C56 1.492(4) . ?
C55 C62 1.474(4) . ?
C56 C57 1.393(5) . ?
C56 C61 1.399(5) . ?
C57 C58 1.388(5) . ?
C58 C59 1.390(6) . ?
C59 C60 1.381(6) . ?
C60 C61 1.401(5) . ?
C62 C63 1.385(5) . ?
C62 N4 1.370(4) . ?
C63 C64 1.495(4) . ?
C63 N6 1.358(4) . ?
C64 C65 1.530(5) . ?
C65 C66 1.531(5) . ?
C66 C67 1.516(6) . ?
C68 N6 1.459(4) . ?
C69 C70 1.508(5) . ?
C70 C71 1.384(5) . ?
C70 C75 1.435(5) . ?
C70 Ru2 2.284(3) . ?
C71 C72 1.430(6) . ?
C71 Ru2 2.253(4) . ?
C72 C73 1.396(7) . ?
C72 Ru2 2.181(4) . ?
C73 C74 1.441(7) . ?
C73 C76 1.589(10) . ?
C73 C76A 1.548(10) . ?
C73 Ru2 2.193(4) . ?
C74 C75 1.416(6) . ?
C74 Ru2 2.159(4) . ?
C75 Ru2 2.170(3) . ?
C76 C77 1.540(11) . ?
C76 C78 1.524(11) . ?
C76A C77A 1.542(12) . ?
C76A C78A 1.502(14) . ?
Cl2 Ru2 2.4169(8) . ?
N4 N5 1.320(4) . ?
N4 Ru2 2.113(3) . ?
N5 N6 1.336(4) . ?
C79 C80 1.497(5) . ?
C80 C81 1.488(5) . ?
C80 O3 1.220(4) . ?
C81 C82 1.404(4) . ?
C81 C86 1.399(4) . ?
C82 C83 1.374(5) . ?
C83 C84 1.415(4) . ?
C84 C85 1.406(4) . ?
C84 C87 1.496(4) . ?
C85 C86 1.405(4) . ?
C85 Ru3 2.091(3) . ?
C87 C88 1.495(4) . ?
C87 C94 1.362(4) . ?
C88 C89 1.406(5) . ?
C88 C93 1.407(4) . ?
C89 C90 1.394(5) . ?
C90 C91 1.380(5) . ?
C91 C92 1.387(5) . ?
C92 C93 1.386(4) . ?
C94 C95 1.489(4) . ?
C94 C101 1.470(4) . ?
C95 C96 1.396(4) . ?
C95 C100 1.393(5) . ?
C96 C97 1.385(4) . ?
C97 C98 1.387(5) . ?
C98 C99 1.396(5) . ?
C99 C100 1.390(4) . ?
C101 C102 1.389(4) . ?
C101 N7 1.382(4) . ?
C102 C103 1.489(4) . ?
C102 N9 1.354(4) . ?
C103 C104 1.527(4) . ?
C104 C105 1.522(4) . ?
C105 C106 1.517(5) . ?
C107 N9 1.463(4) . ?
C108 C109 1.503(5) . ?
C109 C110 1.398(5) . ?
C109 C114 1.442(5) . ?
C109 Ru3 2.289(3) . ?
C110 C111 1.430(5) . ?
C110 Ru3 2.253(3) . ?
C111 C112 1.404(4) . ?
C111 Ru3 2.185(3) . ?
C112 C113 1.442(4) . ?
C112 C115 1.505(4) . ?
C112 Ru3 2.206(3) . ?
C113 C114 1.415(5) . ?
C113 Ru3 2.160(3) . ?
C114 Ru3 2.156(3) . ?
C115 C116 1.527(5) . ?
C115 C117 1.536(4) . ?
Cl3 Ru3 2.4127(7) . ?
N7 N8 1.323(4) . ?
N7 Ru3 2.117(3) . ?
N8 N9 1.332(4) . ?
C157 Cl5 1.776(3) . ?
C157 Cl6 1.775(4) . ?
C158 Cl7 1.767(4) . ?
C158 Cl8 1.762(4) . ?
C159 Cl9 1.768(4) . ?
C159 Cl10 1.746(4) . ?
C160 Cl11 1.769(4) . ?
C160 Cl12 1.744(4) . ?
C161 C162 1.498(6) . ?
C162 C163 1.494(6) . ?
C163 C164 1.521(6) . ?
C164 C165 1.489(6) . ?
C165 C166 1.510(6) . ?
C167 C168 1.527(7) . ?
C168 C169 1.484(6) . ?
C169 C170 1.494(7) . ?
C170 C171 1.497(6) . ?
C171 C172 1.502(6) . ?

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
C3 C2 C1 119.2(3) . . ?
O1 C2 C1 120.0(4) . . ?
O1 C2 C3 120.8(4) . . ?
C4 C3 C2 119.5(3) . . ?
C8 C3 C2 121.8(3) . . ?
C8 C3 C4 118.5(3) . . ?
C5 C4 C3 119.5(3) . . ?
C4 C5 C6 121.7(3) . . ?
C5 C6 C9 116.8(3) . . ?
C7 C6 C5 119.8(3) . . ?
C7 C6 C9 123.5(3) . . ?
C6 C7 Ru1 122.2(2) . . ?
C8 C7 C6 116.9(3) . . ?
C8 C7 Ru1 120.5(2) . . ?
C3 C8 C7 123.3(3) . . ?
C6 C9 C10 116.3(3) . . ?
C16 C9 C6 120.7(3) . . ?
C16 C9 C10 122.9(3) . . ?
C11 C10 C9 122.3(3) . . ?
C15 C10 C9 120.0(3) . . ?
C15 C10 C11 117.5(3) . . ?
C12 C11 C10 120.6(3) . . ?
C13 C12 C11 121.1(3) . . ?
C12 C13 C14 119.3(3) . . ?
C15 C14 C13 120.0(3) . . ?
C14 C15 C10 121.5(3) . . ?
C9 C16 C17 126.1(3) . . ?
C9 C16 C23 120.4(3) . . ?
C23 C16 C17 113.5(3) . . ?
C18 C17 C16 120.6(3) . . ?
C22 C17 C16 120.7(3) . . ?
C22 C17 C18 118.5(3) . . ?
C19 C18 C17 120.1(3) . . ?
C18 C19 C20 120.8(3) . . ?
C21 C20 C19 119.5(3) . . ?
C20 C21 C22 119.9(3) . . ?
C21 C22 C17 121.2(3) . . ?
C24 C23 C16 128.8(3) . . ?
N1 C23 C16 123.6(3) . . ?
N1 C23 C24 107.4(3) . . ?
C23 C24 C25 131.5(3) . . ?
N3 C24 C23 103.9(3) . . ?
N3 C24 C25 124.6(3) . . ?
C24 C25 C26 113.7(3) . . ?
C27 C26 C25 111.1(3) . . ?
C28 C27 C26 113.0(3) . . ?
C30 C31 Ru1 130.1(3) . . ?
C32 C31 C30 119.4(3) . . ?
C32 C31 Ru1 66.56(17) . . ?
C36 C31 C30 123.4(3) . . ?
C36 C31 C32 117.1(3) . . ?
C36 C31 Ru1 71.43(18) . . ?
C31 C32 Ru1 75.47(18) . . ?
C33 C32 C31 121.8(3) . . ?
C33 C32 Ru1 71.02(18) . . ?
C32 C33 C34 120.8(3) . . ?
C32 C33 Ru1 71.12(18) . . ?
C34 C33 Ru1 71.73(17) . . ?
C33 C34 C37 124.2(3) . . ?
C33 C34 Ru1 69.85(17) . . ?
C35 C34 C33 116.3(3) . . ?
C35 C34 C37 119.5(3) . . ?
C35 C34 Ru1 69.65(17) . . ?
C37 C34 Ru1 128.7(2) . . ?
C34 C35 C36 122.9(3) . . ?
C34 C35 Ru1 72.40(17) . . ?
C36 C35 Ru1 75.36(18) . . ?
C31 C36 C35 120.8(3) . . ?
C31 C36 Ru1 73.18(18) . . ?
C35 C36 Ru1 67.03(16) . . ?
C34 C37 C38 113.2(3) . . ?
C34 C37 C39 109.5(3) . . ?
C39 C37 C38 109.7(3) . . ?
C23 N1 Ru1 128.4(2) . . ?
N2 N1 C23 109.6(3) . . ?
N2 N1 Ru1 122.0(2) . . ?
N1 N2 N3 106.3(2) . . ?
C24 N3 C29 128.9(3) . . ?
N2 N3 C24 112.7(3) . . ?
N2 N3 C29 118.4(3) . . ?
C7 Ru1 C31 156.41(13) . . ?
C7 Ru1 C32 118.65(12) . . ?
C7 Ru1 C33 92.89(12) . . ?
C7 Ru1 C34 92.98(12) . . ?
C7 Ru1 C35 120.49(12) . . ?
C7 Ru1 C36 158.09(13) . . ?
C7 Ru1 Cl1 88.07(9) . . ?
C7 Ru1 N1 81.64(11) . . ?
C31 Ru1 Cl1 115.24(9) . . ?
C32 Ru1 C31 37.97(12) . . ?
C32 Ru1 C34 69.01(12) . . ?
C32 Ru1 C36 66.17(11) . . ?
C32 Ru1 Cl1 153.20(9) . . ?
C33 Ru1 C31 68.21(12) . . ?
C33 Ru1 C32 37.86(12) . . ?
C33 Ru1 C34 38.43(11) . . ?
C33 Ru1 C36 79.25(12) . . ?
C33 Ru1 Cl1 152.98(8) . . ?
C34 Ru1 C31 80.95(12) . . ?
C34 Ru1 C36 68.12(12) . . ?
C34 Ru1 Cl1 114.55(8) . . ?
C35 Ru1 C31 66.75(12) . . ?
C35 Ru1 C32 80.03(12) . . ?
C35 Ru1 C33 68.07(11) . . ?
C35 Ru1 C34 37.95(11) . . ?
C35 Ru1 C36 37.61(12) . . ?
C35 Ru1 Cl1 88.24(9) . . ?
C36 Ru1 C31 35.40(12) . . ?
C36 Ru1 Cl1 89.92(8) . . ?
N1 Ru1 C31 95.42(11) . . ?
N1 Ru1 C32 94.70(11) . . ?
N1 Ru1 C33 120.07(11) . . ?
N1 Ru1 C34 157.91(11) . . ?
N1 Ru1 C35 157.14(11) . . ?
N1 Ru1 C36 120.03(11) . . ?
N1 Ru1 Cl1 86.81(7) . . ?
C1B C1A C151 102.4(9) . . ?
C1C C1A C1B 112.4(8) . . ?
C1C C1A C151 116.7(7) . . ?
C120 C119 C118 118.5(3) . . ?
O4 C119 C118 120.2(3) . . ?
O4 C119 C120 121.3(3) . . ?
C121 C120 C119 118.6(3) . . ?
C125 C120 C119 121.9(3) . . ?
C125 C120 C121 119.2(3) . . ?
C122 C121 C120 119.0(3) . . ?
C121 C122 C123 121.5(3) . . ?
C122 C123 C126 116.3(3) . . ?
C124 C123 C122 120.5(3) . . ?
C124 C123 C126 123.2(3) . . ?
C123 C124 C125 116.7(3) . . ?
C123 C124 Ru4 122.5(2) . . ?
C125 C124 Ru4 120.3(2) . . ?
C120 C125 C124 122.8(3) . . ?
C127 C126 C123 116.4(3) . . ?
C133 C126 C123 120.6(3) . . ?
C133 C126 C127 123.0(3) . . ?
C128 C127 C126 122.6(3) . . ?
C128 C127 C132 117.1(3) . . ?
C132 C127 C126 120.0(3) . . ?
C129 C128 C127 121.5(3) . . ?
C130 C129 C128 120.7(3) . . ?
C129 C130 C131 119.1(4) . . ?
C132 C131 C130 120.4(4) . . ?
C131 C132 C127 121.3(4) . . ?
C126 C133 C134 126.2(3) . . ?
C126 C133 C140 120.4(3) . . ?
C140 C133 C134 113.4(3) . . ?
C135 C134 C133 121.0(3) . . ?
C135 C134 C139 118.4(3) . . ?
C139 C134 C133 120.4(3) . . ?
C134 C135 C136 120.7(4) . . ?
C137 C136 C135 120.5(4) . . ?
C138 C137 C136 119.4(4) . . ?
C137 C138 C139 120.1(4) . . ?
C138 C139 C134 120.8(4) . . ?
C141 C140 C133 128.4(3) . . ?
N10 C140 C133 123.8(3) . . ?
N10 C140 C141 107.6(3) . . ?
C140 C141 C142 132.1(3) . . ?
N12 C141 C140 104.0(3) . . ?
N12 C141 C142 123.9(3) . . ?
C141 C142 C143 113.6(3) . . ?
C144 C143 C142 110.9(3) . . ?
C145 C144 C143 113.0(4) . . ?
C147 C148 Ru4 130.4(3) . . ?
C149 C148 C147 123.3(3) . . ?
C149 C148 C153 116.9(3) . . ?
C149 C148 Ru4 71.0(2) . . ?
C153 C148 C147 119.7(3) . . ?
C153 C148 Ru4 66.87(19) . . ?
C148 C149 C150 122.1(4) . . ?
C148 C149 Ru4 73.5(2) . . ?
C150 C149 Ru4 68.5(2) . . ?
C149 C150 Ru4 74.0(2) . . ?
C151 C150 C149 121.8(4) . . ?
C151 C150 Ru4 71.9(2) . . ?
C1A C151 Ru4 130.8(4) . . ?
C150 C151 C1A 139.6(6) . . ?
C150 C151 C152 116.8(4) . . ?
C150 C151 C154 107.5(5) . . ?
C150 C151 Ru4 70.8(3) . . ?
C152 C151 C1A 103.4(6) . . ?
C152 C151 C154 135.2(5) . . ?
C152 C151 Ru4 69.5(2) . . ?
C154 C151 Ru4 123.1(4) . . ?
C151 C152 Ru4 72.0(3) . . ?
C153 C152 C151 121.1(4) . . ?
C153 C152 Ru4 71.3(2) . . ?
C148 C153 Ru4 75.5(2) . . ?
C152 C153 C148 121.1(4) . . ?
C152 C153 Ru4 70.6(2) . . ?
C155 C154 C151 111.0(7) . . ?
C155 C154 C156 112.8(8) . . ?
C156 C154 C151 103.9(7) . . ?
C140 N10 Ru4 128.3(2) . . ?
N11 N10 C140 110.2(2) . . ?
N11 N10 Ru4 121.5(2) . . ?
N10 N11 N12 105.8(2) . . ?
C141 N12 C146 128.9(3) . . ?
N11 N12 C141 112.5(3) . . ?
N11 N12 C146 118.7(2) . . ?
C124 Ru4 C148 157.51(13) . . ?
C124 Ru4 C149 156.91(14) . . ?
C124 Ru4 C150 119.41(15) . . ?
C124 Ru4 C151 92.96(15) . . ?
C124 Ru4 C152 93.67(14) . . ?
C124 Ru4 C153 119.97(14) . . ?
C124 Ru4 Cl4 88.41(9) . . ?
C124 Ru4 N10 81.57(11) . . ?
C148 Ru4 Cl4 113.79(9) . . ?
C149 Ru4 C148 35.52(13) . . ?
C149 Ru4 Cl4 89.54(10) . . ?
C150 Ru4 C148 66.87(14) . . ?
C150 Ru4 C149 37.56(16) . . ?
C150 Ru4 C151 37.3(2) . . ?
C150 Ru4 Cl4 89.43(15) . . ?
C151 Ru4 C148 80.76(15) . . ?
C151 Ru4 C149 67.48(17) . . ?
C151 Ru4 Cl4 116.19(17) . . ?
C152 Ru4 C148 68.01(14) . . ?
C152 Ru4 C149 78.73(16) . . ?
C152 Ru4 C150 67.5(2) . . ?
C152 Ru4 C151 38.5(2) . . ?
C152 Ru4 C153 38.17(17) . . ?
C152 Ru4 Cl4 154.61(16) . . ?
C153 Ru4 C148 37.66(13) . . ?
C153 Ru4 C149 65.96(14) . . ?
C153 Ru4 C150 80.02(17) . . ?
C153 Ru4 C151 69.32(18) . . ?
C153 Ru4 Cl4 151.38(10) . . ?
N10 Ru4 C148 95.35(11) . . ?
N10 Ru4 C149 121.30(13) . . ?
N10 Ru4 C150 158.67(15) . . ?
N10 Ru4 C151 155.92(19) . . ?
N10 Ru4 C152 118.12(17) . . ?
N10 Ru4 C153 93.04(13) . . ?
N10 Ru4 Cl4 87.22(7) . . ?
C42 C41 C40 118.2(3) . . ?
O2 C41 C40 120.7(3) . . ?
O2 C41 C42 121.1(3) . . ?
C43 C42 C41 118.9(3) . . ?
C47 C42 C41 121.6(3) . . ?
C47 C42 C43 119.3(3) . . ?
C44 C43 C42 119.3(3) . . ?
C43 C44 C45 121.3(3) . . ?
C44 C45 C48 116.6(3) . . ?
C46 C45 C44 120.6(3) . . ?
C46 C45 C48 122.8(3) . . ?
C45 C46 C47 116.5(3) . . ?
C45 C46 Ru2 122.6(2) . . ?
C47 C46 Ru2 120.3(2) . . ?
C42 C47 C46 122.7(3) . . ?
C49 C48 C45 116.2(3) . . ?
C55 C48 C45 120.9(3) . . ?
C55 C48 C49 122.9(3) . . ?
C50 C49 C48 122.2(3) . . ?
C50 C49 C54 117.6(3) . . ?
C54 C49 C48 119.9(3) . . ?
C51 C50 C49 121.3(3) . . ?
C52 C51 C50 120.3(3) . . ?
C51 C52 C53 118.9(4) . . ?
C54 C53 C52 120.8(4) . . ?
C53 C54 C49 121.1(4) . . ?
C48 C55 C56 126.2(3) . . ?
C48 C55 C62 120.5(3) . . ?
C62 C55 C56 113.3(3) . . ?
C57 C56 C55 121.1(3) . . ?
C57 C56 C61 118.3(3) . . ?
C61 C56 C55 120.5(3) . . ?
C58 C57 C56 120.5(4) . . ?
C57 C58 C59 121.1(4) . . ?
C60 C59 C58 119.0(4) . . ?
C59 C60 C61 120.2(4) . . ?
C56 C61 C60 120.8(4) . . ?
C63 C62 C55 128.6(3) . . ?
N4 C62 C55 123.7(3) . . ?
N4 C62 C63 107.6(3) . . ?
C62 C63 C64 132.1(3) . . ?
N6 C63 C62 103.8(3) . . ?
N6 C63 C64 124.1(3) . . ?
C63 C64 C65 113.6(3) . . ?
C64 C65 C66 110.4(3) . . ?
C67 C66 C65 112.9(4) . . ?
C69 C70 Ru2 131.0(3) . . ?
C71 C70 C69 122.6(3) . . ?
C71 C70 C75 117.5(3) . . ?
C71 C70 Ru2 71.0(2) . . ?
C75 C70 C69 119.9(3) . . ?
C75 C70 Ru2 66.92(19) . . ?
C70 C71 C72 121.8(4) . . ?
C70 C71 Ru2 73.5(2) . . ?
C72 C71 Ru2 68.5(2) . . ?
C71 C72 Ru2 73.9(2) . . ?
C73 C72 C71 121.7(4) . . ?
C73 C72 Ru2 71.8(2) . . ?
C72 C73 C74 117.1(4) . . ?
C72 C73 C76 109.6(5) . . ?
C72 C73 C76A 137.5(6) . . ?
C72 C73 Ru2 71.0(2) . . ?
C74 C73 C76 133.2(5) . . ?
C74 C73 C76A 105.4(6) . . ?
C74 C73 Ru2 69.4(2) . . ?
C76 C73 Ru2 126.8(4) . . ?
C76A C73 Ru2 130.2(4) . . ?
C73 C74 Ru2 71.9(2) . . ?
C75 C74 C73 120.7(4) . . ?
C75 C74 Ru2 71.3(2) . . ?
C70 C75 Ru2 75.6(2) . . ?
C74 C75 C70 121.0(4) . . ?
C74 C75 Ru2 70.5(2) . . ?
C77 C76 C73 105.2(7) . . ?
C78 C76 C73 111.1(6) . . ?
C78 C76 C77 110.9(7) . . ?
C77A C76A C73 114.9(7) . . ?
C78A C76A C73 104.2(9) . . ?
C78A C76A C77A 111.6(8) . . ?
C62 N4 Ru2 128.6(2) . . ?
N5 N4 C62 110.0(3) . . ?
N5 N4 Ru2 121.4(2) . . ?
N4 N5 N6 106.0(2) . . ?
C63 N6 C68 128.6(3) . . ?
N5 N6 C63 112.6(3) . . ?
N5 N6 C68 118.8(3) . . ?
C46 Ru2 C70 157.29(13) . . ?
C46 Ru2 C71 157.22(14) . . ?
C46 Ru2 C72 119.69(14) . . ?
C46 Ru2 C73 93.28(14) . . ?
C46 Ru2 C74 93.66(13) . . ?
C46 Ru2 C75 119.93(13) . . ?
C46 Ru2 Cl2 88.16(9) . . ?
C46 Ru2 N4 81.82(11) . . ?
C70 Ru2 Cl2 114.25(9) . . ?
C71 Ru2 C70 35.50(13) . . ?
C71 Ru2 Cl2 89.75(10) . . ?
C72 Ru2 C70 66.75(14) . . ?
C72 Ru2 C71 37.58(15) . . ?
C72 Ru2 C73 37.21(19) . . ?
C72 Ru2 Cl2 89.47(13) . . ?
C73 Ru2 C70 80.48(14) . . ?
C73 Ru2 C71 67.42(16) . . ?
C73 Ru2 Cl2 116.07(15) . . ?
C74 Ru2 C70 67.84(14) . . ?
C74 Ru2 C71 78.91(16) . . ?
C74 Ru2 C72 67.77(19) . . ?
C74 Ru2 C73 38.67(19) . . ?
C74 Ru2 C75 38.20(15) . . ?
C74 Ru2 Cl2 154.72(15) . . ?
C75 Ru2 C70 37.48(13) . . ?
C75 Ru2 C71 66.00(14) . . ?
C75 Ru2 C72 80.12(17) . . ?
C75 Ru2 C73 69.41(17) . . ?
C75 Ru2 Cl2 151.65(10) . . ?
N4 Ru2 C70 95.03(12) . . ?
N4 Ru2 C71 120.75(12) . . ?
N4 Ru2 C72 158.14(14) . . ?
N4 Ru2 C73 156.08(17) . . ?
N4 Ru2 C74 117.94(16) . . ?
N4 Ru2 C75 92.69(13) . . ?
N4 Ru2 Cl2 87.29(7) . . ?
C81 C80 C79 119.4(3) . . ?
O3 C80 C79 119.7(3) . . ?
O3 C80 C81 120.8(3) . . ?
C82 C81 C80 119.3(3) . . ?
C86 C81 C80 121.6(3) . . ?
C86 C81 C82 118.7(3) . . ?
C83 C82 C81 119.4(3) . . ?
C82 C83 C84 121.7(3) . . ?
C83 C84 C87 116.5(3) . . ?
C85 C84 C83 120.1(3) . . ?
C85 C84 C87 123.5(3) . . ?
C84 C85 Ru3 122.3(2) . . ?
C86 C85 C84 116.8(3) . . ?
C86 C85 Ru3 120.3(2) . . ?
C81 C86 C85 123.1(3) . . ?
C88 C87 C84 116.2(3) . . ?
C94 C87 C84 120.1(3) . . ?
C94 C87 C88 123.7(3) . . ?
C89 C88 C87 122.0(3) . . ?
C89 C88 C93 117.2(3) . . ?
C93 C88 C87 120.5(3) . . ?
C90 C89 C88 121.0(3) . . ?
C91 C90 C89 120.5(3) . . ?
C90 C91 C92 119.5(3) . . ?
C93 C92 C91 120.4(3) . . ?
C92 C93 C88 121.3(3) . . ?
C87 C94 C95 125.8(3) . . ?
C87 C94 C101 120.9(3) . . ?
C101 C94 C95 113.3(3) . . ?
C96 C95 C94 120.2(3) . . ?
C100 C95 C94 120.5(3) . . ?
C100 C95 C96 119.0(3) . . ?
C97 C96 C95 120.1(3) . . ?
C96 C97 C98 120.8(3) . . ?
C97 C98 C99 119.6(3) . . ?
C100 C99 C98 119.5(3) . . ?
C99 C100 C95 121.0(3) . . ?
C102 C101 C94 129.4(3) . . ?
N7 C101 C94 123.1(3) . . ?
N7 C101 C102 107.2(3) . . ?
C101 C102 C103 131.5(3) . . ?
N9 C102 C101 104.1(3) . . ?
N9 C102 C103 124.5(3) . . ?
C102 C103 C104 113.9(3) . . ?
C105 C104 C103 110.5(3) . . ?
C106 C105 C104 113.4(3) . . ?
C108 C109 Ru3 129.8(3) . . ?
C110 C109 C108 122.4(3) . . ?
C110 C109 C114 116.2(3) . . ?
C110 C109 Ru3 70.67(18) . . ?
C114 C109 C108 121.1(3) . . ?
C114 C109 Ru3 66.14(17) . . ?
C109 C110 C111 122.4(3) . . ?
C109 C110 Ru3 73.49(18) . . ?
C111 C110 Ru3 68.66(16) . . ?
C110 C111 Ru3 73.79(17) . . ?
C112 C111 C110 121.7(3) . . ?
C112 C111 Ru3 72.14(16) . . ?
C111 C112 C113 116.6(3) . . ?
C111 C112 C115 124.1(3) . . ?
C111 C112 Ru3 70.55(17) . . ?
C113 C112 C115 119.2(3) . . ?
C113 C112 Ru3 69.02(16) . . ?
C115 C112 Ru3 129.5(2) . . ?
C112 C113 Ru3 72.42(15) . . ?
C114 C113 C112 121.1(3) . . ?
C114 C113 Ru3 70.70(17) . . ?
C109 C114 Ru3 76.14(18) . . ?
C113 C114 C109 121.6(3) . . ?
C113 C114 Ru3 71.04(16) . . ?
C112 C115 C116 114.5(3) . . ?
C112 C115 C117 109.0(3) . . ?
C116 C115 C117 110.7(3) . . ?
C101 N7 Ru3 129.0(2) . . ?
N8 N7 C101 109.5(3) . . ?
N8 N7 Ru3 121.50(19) . . ?
N7 N8 N9 106.5(2) . . ?
C102 N9 C107 128.8(3) . . ?
N8 N9 C102 112.7(3) . . ?
N8 N9 C107 118.4(3) . . ?
C85 Ru3 C109 159.44(12) . . ?
C85 Ru3 C110 155.57(13) . . ?
C85 Ru3 C111 118.22(12) . . ?
C85 Ru3 C112 92.89(11) . . ?
C85 Ru3 C113 94.87(11) . . ?
C85 Ru3 C114 121.79(12) . . ?
C85 Ru3 Cl3 88.25(8) . . ?
C85 Ru3 N7 81.32(11) . . ?
C109 Ru3 Cl3 112.01(9) . . ?
C110 Ru3 C109 35.85(12) . . ?
C110 Ru3 Cl3 88.63(8) . . ?
C111 Ru3 C109 67.24(12) . . ?
C111 Ru3 C110 37.56(12) . . ?
C111 Ru3 C112 37.31(10) . . ?
C111 Ru3 Cl3 90.10(7) . . ?
C112 Ru3 C109 80.94(12) . . ?
C112 Ru3 C110 67.43(11) . . ?
C112 Ru3 Cl3 117.96(7) . . ?
C113 Ru3 C109 68.11(12) . . ?
C113 Ru3 C110 78.87(11) . . ?
C113 Ru3 C111 67.77(10) . . ?
C113 Ru3 C112 38.56(9) . . ?
C113 Ru3 Cl3 156.35(8) . . ?
C114 Ru3 C109 37.72(12) . . ?
C114 Ru3 C110 66.29(11) . . ?
C114 Ru3 C111 80.46(11) . . ?
C114 Ru3 C112 69.55(11) . . ?
C114 Ru3 C113 38.27(12) . . ?
C114 Ru3 Cl3 149.50(9) . . ?
N7 Ru3 C109 95.62(11) . . ?
N7 Ru3 C110 122.73(11) . . ?
N7 Ru3 C111 160.22(11) . . ?
N7 Ru3 C112 153.97(10) . . ?
N7 Ru3 C113 116.28(10) . . ?
N7 Ru3 C114 91.90(11) . . ?
N7 Ru3 Cl3 87.37(7) . . ?
Cl6 C157 Cl5 111.02(18) . . ?
Cl8 C158 Cl7 110.17(19) . . ?
Cl10 C159 Cl9 110.9(2) . . ?
Cl12 C160 Cl11 110.6(2) . . ?
C163 C162 C161 115.2(4) . . ?
C162 C163 C164 114.1(4) . . ?
C165 C164 C163 114.0(4) . . ?
C164 C165 C166 115.7(4) . . ?
C169 C168 C167 114.2(4) . . ?
C168 C169 C170 116.9(4) . . ?
C169 C170 C171 116.4(4) . . ?
C170 C171 C172 114.6(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.406
_oxdiff_exptl_absorpt_empirical_full_min 0.726
####################################################################### 
# 
# 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_mo_ddz20052_0m
_database_code_depnum_ccdc_archive 'CCDC 2075064'
loop_
_audit_author_name
_audit_author_address
'Shuai Guo'
;Capital Normal University
China
;
_audit_update_record             
;
2021-04-02 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H40 Cl N3 Ru'
_chemical_formula_weight         663.24

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   22.3564(8)
_cell_length_b                   14.7681(6)
_cell_length_c                   19.7942(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.7220(10)
_cell_angle_gamma                90
_cell_volume                     6441.4(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9725
_cell_measurement_theta_min      5.085
_cell_measurement_theta_max      54.955

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_F_000             2752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.600
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6283
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49015
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.876
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6327
_reflns_number_gt                5915
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0177P)²+9.9777P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6327
_refine_ls_number_parameters     384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0218
_refine_ls_wR_factor_ref         0.0528
_refine_ls_wR_factor_gt          0.0513
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.43447(2) 0.67919(2) 0.43822(2) 0.01659(4) Uani 1 1 d . . . . .
Cl1 Cl 0.41048(2) 0.62144(3) 0.54465(2) 0.02503(9) Uani 1 1 d . . . . .
N1 N 0.36470(6) 0.77397(9) 0.44030(7) 0.0192(3) Uani 1 1 d . . . . .
N2 N 0.34290(6) 0.79865(10) 0.49554(7) 0.0242(3) Uani 1 1 d . . . . .
N3 N 0.29170(6) 0.84385(10) 0.47223(7) 0.0239(3) Uani 1 1 d . . . . .
C1 C 0.27995(7) 0.84864(11) 0.40293(8) 0.0220(3) Uani 1 1 d . . . . .
C2 C 0.32832(7) 0.80451(10) 0.38279(8) 0.0186(3) Uani 1 1 d . . . . .
C3 C 0.34113(7) 0.79119(11) 0.31232(8) 0.0188(3) Uani 1 1 d . . . . .
C4 C 0.33044(7) 0.70817(11) 0.28437(8) 0.0184(3) Uani 1 1 d . . . . .
C5 C 0.32196(7) 0.62599(11) 0.32580(8) 0.0180(3) Uani 1 1 d . . . . .
C6 C 0.36291(7) 0.60093(11) 0.38578(8) 0.0174(3) Uani 1 1 d . . . . .
C7 C 0.35428(7) 0.51366(11) 0.41123(8) 0.0224(3) Uani 1 1 d . . . . .
H7 H 0.3824 0.4924 0.4494 0.027 Uiso 1 1 calc R U . . .
C8 C 0.30701(8) 0.45737(12) 0.38354(9) 0.0265(4) Uani 1 1 d . . . . .
H8 H 0.3035 0.3988 0.4024 0.032 Uiso 1 1 calc R U . . .
C9 C 0.26473(8) 0.48640(12) 0.32824(9) 0.0279(4) Uani 1 1 d . . . . .
H9 H 0.2305 0.4501 0.3108 0.033 Uiso 1 1 calc R U . . .
C10 C 0.27343(7) 0.56883(12) 0.29925(8) 0.0238(3) Uani 1 1 d . . . . .
H10 H 0.2458 0.5878 0.2600 0.029 Uiso 1 1 calc R U . . .
C11 C 0.32330(8) 0.69003(11) 0.20904(8) 0.0215(3) Uani 1 1 d . . . . .
C12 C 0.35578(8) 0.62115(12) 0.18342(9) 0.0238(3) Uani 1 1 d . . . . .
H12 H 0.3848 0.5874 0.2140 0.029 Uiso 1 1 calc R U . . .
C13 C 0.34637(9) 0.60124(12) 0.11401(9) 0.0303(4) Uani 1 1 d . . . . .
H13 H 0.3698 0.5556 0.0970 0.036 Uiso 1 1 calc R U . . .
C14 C 0.30305(12) 0.64767(15) 0.07004(10) 0.0469(6) Uani 1 1 d . . . . .
H14 H 0.2963 0.6339 0.0225 0.056 Uiso 1 1 calc R U . . .
C15 C 0.26907(13) 0.71452(17) 0.09478(10) 0.0550(7) Uani 1 1 d . . . . .
H15 H 0.2384 0.7455 0.0643 0.066 Uiso 1 1 calc R U . . .
C16 C 0.27968(10) 0.73639(13) 0.16388(9) 0.0364(5) Uani 1 1 d . . . . .
H16 H 0.2570 0.7834 0.1804 0.044 Uiso 1 1 calc R U . . .
C17 C 0.36536(7) 0.87180(11) 0.28043(8) 0.0214(3) Uani 1 1 d . . . . .
C18 C 0.36192(8) 0.95826(12) 0.30825(9) 0.0268(4) Uani 1 1 d . . . . .
H18 H 0.3425 0.9656 0.3471 0.032 Uiso 1 1 calc R U . . .
C19 C 0.38593(9) 1.03355(13) 0.28088(10) 0.0348(4) Uani 1 1 d . . . . .
H19 H 0.3823 1.0915 0.3007 0.042 Uiso 1 1 calc R U . . .
C20 C 0.41496(10) 1.02503(14) 0.22527(11) 0.0410(5) Uani 1 1 d . . . . .
H20 H 0.4308 1.0768 0.2059 0.049 Uiso 1 1 calc R U . . .
C21 C 0.42071(10) 0.93986(14) 0.19810(11) 0.0408(5) Uani 1 1 d . . . . .
H21 H 0.4416 0.9331 0.1604 0.049 Uiso 1 1 calc R U . . .
C22 C 0.39664(8) 0.86450(13) 0.22492(10) 0.0304(4) Uani 1 1 d . . . . .
H22 H 0.4014 0.8067 0.2054 0.036 Uiso 1 1 calc R U . . .
C23 C 0.22407(8) 0.88917(12) 0.36181(9) 0.0273(4) Uani 1 1 d . . . . .
H23A H 0.2362 0.9321 0.3281 0.033 Uiso 1 1 calc R U . . .
H23B H 0.2022 0.9239 0.3928 0.033 Uiso 1 1 calc R U . . .
C24 C 0.18134(9) 0.81913(13) 0.32393(10) 0.0345(4) Uani 1 1 d . . . . .
H24A H 0.1665 0.7790 0.3576 0.041 Uiso 1 1 calc R U . . .
H24B H 0.2038 0.7813 0.2954 0.041 Uiso 1 1 calc R U . . .
C25 C 0.12714(8) 0.86276(14) 0.27834(10) 0.0335(4) Uani 1 1 d . . . . .
H25A H 0.1029 0.8964 0.3075 0.040 Uiso 1 1 calc R U . . .
H25B H 0.1422 0.9070 0.2476 0.040 Uiso 1 1 calc R U . . .
C26 C 0.08697(14) 0.79562(19) 0.23581(19) 0.0898(12) Uani 1 1 d . . . . .
H26A H 0.1102 0.7638 0.2053 0.135 Uiso 1 1 calc R U . . .
H26B H 0.0527 0.8273 0.2084 0.135 Uiso 1 1 calc R U . . .
H26C H 0.0717 0.7517 0.2659 0.135 Uiso 1 1 calc R U . . .
C27 C 0.25743(9) 0.88378(14) 0.52160(10) 0.0362(5) Uani 1 1 d . . . . .
H27A H 0.2714 0.8577 0.5670 0.054 Uiso 1 1 calc R U . . .
H27B H 0.2141 0.8710 0.5074 0.054 Uiso 1 1 calc R U . . .
H27C H 0.2639 0.9494 0.5234 0.054 Uiso 1 1 calc R U . . .
C28 C 0.48789(8) 0.52192(13) 0.34235(9) 0.0320(4) Uani 1 1 d . . . . .
H28A H 0.4864 0.4714 0.3741 0.048 Uiso 1 1 calc R U . . .
H28B H 0.5215 0.5126 0.3170 0.048 Uiso 1 1 calc R U . . .
H28C H 0.4496 0.5249 0.3100 0.048 Uiso 1 1 calc R U . . .
C29 C 0.49740(7) 0.60883(12) 0.38190(8) 0.0239(4) Uani 1 1 d . . . . .
C30 C 0.48017(7) 0.69396(12) 0.35056(9) 0.0251(4) Uani 1 1 d . . . . .
H30 H 0.4637 0.6967 0.3031 0.030 Uiso 1 1 calc R U . . .
C31 C 0.48751(7) 0.77411(12) 0.38995(9) 0.0266(4) Uani 1 1 d . . . . .
H31 H 0.4732 0.8296 0.3688 0.032 Uiso 1 1 calc R U . . .
C32 C 0.51581(8) 0.77505(13) 0.46069(9) 0.0282(4) Uani 1 1 d . . . . .
C33 C 0.53134(7) 0.69107(13) 0.49065(9) 0.0266(4) Uani 1 1 d . . . . .
H33 H 0.5489 0.6884 0.5378 0.032 Uiso 1 1 calc R U . . .
C34 C 0.52161(7) 0.60885(12) 0.45232(9) 0.0239(4) Uani 1 1 d . . . . .
H34 H 0.5317 0.5528 0.4749 0.029 Uiso 1 1 calc R U . . .
C35 C 0.52435(10) 0.86352(14) 0.50025(11) 0.0424(5) Uani 1 1 d . . . . .
H35 H 0.5001 0.9108 0.4716 0.051 Uiso 1 1 calc R U . . .
C36 C 0.50165(12) 0.85959(17) 0.56820(13) 0.0556(6) Uani 1 1 d . . . . .
H36A H 0.4590 0.8406 0.5604 0.083 Uiso 1 1 calc R U . . .
H36B H 0.5052 0.9196 0.5896 0.083 Uiso 1 1 calc R U . . .
H36C H 0.5260 0.8160 0.5985 0.083 Uiso 1 1 calc R U . . .
C37 C 0.59095(12) 0.8925(2) 0.50985(16) 0.0722(8) Uani 1 1 d . . . . .
H37A H 0.6157 0.8501 0.5409 0.108 Uiso 1 1 calc R U . . .
H37B H 0.5952 0.9536 0.5294 0.108 Uiso 1 1 calc R U . . .
H37C H 0.6047 0.8924 0.4654 0.108 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C6 2.1005(16) . ?
Ru1 N1 2.1014(13) . ?
Ru1 C31 2.1603(17) . ?
Ru1 C30 2.1682(16) . ?
Ru1 C34 2.1837(16) . ?
Ru1 C29 2.1980(16) . ?
Ru1 C33 2.2447(16) . ?
Ru1 C32 2.2881(17) . ?
Ru1 Cl1 2.4156(4) . ?
N1 N2 1.3214(19) . ?
N1 C2 1.359(2) . ?
N2 N3 1.338(2) . ?
N3 C1 1.354(2) . ?
N3 C27 1.464(2) . ?
C1 C2 1.378(2) . ?
C1 C23 1.496(2) . ?
C2 C3 1.484(2) . ?
C3 C4 1.350(2) . ?
C3 C17 1.492(2) . ?
C4 C5 1.495(2) . ?
C4 C11 1.497(2) . ?
C5 C10 1.405(2) . ?
C5 C6 1.420(2) . ?
C6 C7 1.409(2) . ?
C7 C8 1.383(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.374(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.387(2) . ?
C11 C12 1.394(2) . ?
C12 C13 1.386(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.372(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.398(2) . ?
C17 C22 1.403(2) . ?
C18 C19 1.384(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.518(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.526(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.498(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.500(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.407(2) . ?
C29 C30 1.426(2) . ?
C30 C31 1.412(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.436(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.393(3) . ?
C32 C35 1.519(3) . ?
C33 C34 1.429(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.517(3) . ?
C35 C37 1.530(3) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
C6 Ru1 N1 82.55(6) . . ?
C6 Ru1 C31 124.59(6) . . ?
N1 Ru1 C31 92.36(6) . . ?
C6 Ru1 C30 94.73(6) . . ?
N1 Ru1 C30 113.60(6) . . ?
C31 Ru1 C30 38.07(7) . . ?
C6 Ru1 C34 112.96(6) . . ?
N1 Ru1 C34 164.47(6) . . ?
C31 Ru1 C34 79.67(7) . . ?
C30 Ru1 C34 67.62(6) . . ?
C6 Ru1 C29 89.35(6) . . ?
N1 Ru1 C29 149.95(6) . . ?
C31 Ru1 C29 68.67(7) . . ?
C30 Ru1 C29 38.11(6) . . ?
C34 Ru1 C29 37.47(6) . . ?
C6 Ru1 C33 150.04(6) . . ?
N1 Ru1 C33 126.89(6) . . ?
C31 Ru1 C33 66.11(6) . . ?
C30 Ru1 C33 79.28(6) . . ?
C34 Ru1 C33 37.62(6) . . ?
C29 Ru1 C33 67.75(6) . . ?
C6 Ru1 C32 161.90(6) . . ?
N1 Ru1 C32 98.76(6) . . ?
C31 Ru1 C32 37.53(6) . . ?
C30 Ru1 C32 68.09(7) . . ?
C34 Ru1 C32 66.85(7) . . ?
C29 Ru1 C32 80.52(7) . . ?
C33 Ru1 C32 35.78(6) . . ?
C6 Ru1 Cl1 88.51(4) . . ?
N1 Ru1 Cl1 86.75(4) . . ?
C31 Ru1 Cl1 146.53(5) . . ?
C30 Ru1 Cl1 159.64(5) . . ?
C34 Ru1 Cl1 92.60(5) . . ?
C29 Ru1 Cl1 122.06(5) . . ?
C33 Ru1 Cl1 87.90(5) . . ?
C32 Ru1 Cl1 109.58(5) . . ?
N2 N1 C2 110.45(13) . . ?
N2 N1 Ru1 125.35(10) . . ?
C2 N1 Ru1 123.07(10) . . ?
N1 N2 N3 105.41(12) . . ?
N2 N3 C1 112.56(13) . . ?
N2 N3 C27 118.98(14) . . ?
C1 N3 C27 128.41(15) . . ?
N3 C1 C2 103.94(14) . . ?
N3 C1 C23 124.98(15) . . ?
C2 C1 C23 130.98(15) . . ?
N1 C2 C1 107.60(14) . . ?
N1 C2 C3 124.06(14) . . ?
C1 C2 C3 128.34(14) . . ?
C4 C3 C2 117.19(14) . . ?
C4 C3 C17 127.11(14) . . ?
C2 C3 C17 115.70(14) . . ?
C3 C4 C5 122.87(14) . . ?
C3 C4 C11 123.55(14) . . ?
C5 C4 C11 113.53(14) . . ?
C10 C5 C6 120.27(15) . . ?
C10 C5 C4 116.37(14) . . ?
C6 C5 C4 123.14(14) . . ?
C7 C6 C5 115.43(14) . . ?
C7 C6 Ru1 117.74(11) . . ?
C5 C6 Ru1 126.82(12) . . ?
C8 C7 C6 123.35(15) . . ?
C8 C7 H7 118.3 . . ?
C6 C7 H7 118.3 . . ?
C7 C8 C9 120.00(16) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 118.53(16) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C9 C10 C5 122.09(15) . . ?
C9 C10 H10 119.0 . . ?
C5 C10 H10 119.0 . . ?
C16 C11 C12 118.57(16) . . ?
C16 C11 C4 119.92(15) . . ?
C12 C11 C4 121.23(15) . . ?
C13 C12 C11 120.95(16) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 119.72(17) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.18(18) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 120.2(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 120.35(18) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C18 C17 C22 116.53(16) . . ?
C18 C17 C3 120.95(15) . . ?
C22 C17 C3 122.33(15) . . ?
C19 C18 C17 121.92(17) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C20 C19 C18 120.44(18) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 118.83(18) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C22 C21 C20 121.07(18) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C17 121.15(17) . . ?
C21 C22 H22 119.4 . . ?
C17 C22 H22 119.4 . . ?
C1 C23 C24 113.22(15) . . ?
C1 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
C1 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 C25 112.03(15) . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 C24 113.19(18) . . ?
C26 C25 H25A 108.9 . . ?
C24 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 117.46(16) . . ?
C34 C29 C28 120.93(16) . . ?
C30 C29 C28 121.56(15) . . ?
C34 C29 Ru1 70.71(9) . . ?
C30 C29 Ru1 69.81(9) . . ?
C28 C29 Ru1 128.53(12) . . ?
C31 C30 C29 120.09(15) . . ?
C31 C30 Ru1 70.66(10) . . ?
C29 C30 Ru1 72.08(9) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
Ru1 C30 H30 129.8 . . ?
C30 C31 C32 122.53(16) . . ?
C30 C31 Ru1 71.27(10) . . ?
C32 C31 Ru1 76.07(10) . . ?
C30 C31 H31 118.7 . . ?
C32 C31 H31 118.7 . . ?
Ru1 C31 H31 125.7 . . ?
C33 C32 C31 116.34(16) . . ?
C33 C32 C35 123.08(17) . . ?
C31 C32 C35 120.50(17) . . ?
C33 C32 Ru1 70.41(10) . . ?
C31 C32 Ru1 66.40(9) . . ?
C35 C32 Ru1 131.24(13) . . ?
C32 C33 C34 121.72(16) . . ?
C32 C33 Ru1 73.81(10) . . ?
C34 C33 Ru1 68.87(9) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
Ru1 C33 H33 131.0 . . ?
C29 C34 C33 121.65(16) . . ?
C29 C34 Ru1 71.82(9) . . ?
C33 C34 Ru1 73.51(9) . . ?
C29 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
Ru1 C34 H34 127.7 . . ?
C36 C35 C32 113.11(18) . . ?
C36 C35 C37 111.4(2) . . ?
C32 C35 C37 109.87(19) . . ?
C36 C35 H35 107.4 . . ?
C32 C35 H35 107.4 . . ?
C37 C35 H35 107.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
C2 N1 N2 N3 1.05(18) . . . . ?
Ru1 N1 N2 N3 -167.09(11) . . . . ?
N1 N2 N3 C1 0.14(19) . . . . ?
N1 N2 N3 C27 -177.60(15) . . . . ?
N2 N3 C1 C2 -1.2(2) . . . . ?
C27 N3 C1 C2 176.26(17) . . . . ?
N2 N3 C1 C23 175.62(16) . . . . ?
C27 N3 C1 C23 -6.9(3) . . . . ?
N2 N1 C2 C1 -1.83(19) . . . . ?
Ru1 N1 C2 C1 166.63(11) . . . . ?
N2 N1 C2 C3 177.74(15) . . . . ?
Ru1 N1 C2 C3 -13.8(2) . . . . ?
N3 C1 C2 N1 1.78(18) . . . . ?
C23 C1 C2 N1 -174.78(17) . . . . ?
N3 C1 C2 C3 -177.76(16) . . . . ?
C23 C1 C2 C3 5.7(3) . . . . ?
N1 C2 C3 C4 76.3(2) . . . . ?
C1 C2 C3 C4 -104.2(2) . . . . ?
N1 C2 C3 C17 -102.99(18) . . . . ?
C1 C2 C3 C17 76.5(2) . . . . ?
C2 C3 C4 C5 -15.9(2) . . . . ?
C17 C3 C4 C5 163.33(15) . . . . ?
C2 C3 C4 C11 161.44(14) . . . . ?
C17 C3 C4 C11 -19.4(3) . . . . ?
C3 C4 C5 C10 134.81(16) . . . . ?
C11 C4 C5 C10 -42.75(19) . . . . ?
C3 C4 C5 C6 -50.5(2) . . . . ?
C11 C4 C5 C6 131.94(15) . . . . ?
C10 C5 C6 C7 5.6(2) . . . . ?
C4 C5 C6 C7 -168.87(14) . . . . ?
C10 C5 C6 Ru1 -175.37(11) . . . . ?
C4 C5 C6 Ru1 10.1(2) . . . . ?
C5 C6 C7 C8 -4.3(2) . . . . ?
Ru1 C6 C7 C8 176.56(13) . . . . ?
C6 C7 C8 C9 -0.6(3) . . . . ?
C7 C8 C9 C10 4.4(3) . . . . ?
C8 C9 C10 C5 -3.0(3) . . . . ?
C6 C5 C10 C9 -2.1(2) . . . . ?
C4 C5 C10 C9 172.71(15) . . . . ?
C3 C4 C11 C16 -56.1(2) . . . . ?
C5 C4 C11 C16 121.46(18) . . . . ?
C3 C4 C11 C12 130.02(18) . . . . ?
C5 C4 C11 C12 -52.4(2) . . . . ?
C16 C11 C12 C13 2.2(3) . . . . ?
C4 C11 C12 C13 176.20(16) . . . . ?
C11 C12 C13 C14 -2.3(3) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C13 C14 C15 C16 1.6(4) . . . . ?
C14 C15 C16 C11 -1.6(4) . . . . ?
C12 C11 C16 C15 -0.3(3) . . . . ?
C4 C11 C16 C15 -174.3(2) . . . . ?
C4 C3 C17 C18 165.87(16) . . . . ?
C2 C3 C17 C18 -14.9(2) . . . . ?
C4 C3 C17 C22 -19.2(3) . . . . ?
C2 C3 C17 C22 160.04(16) . . . . ?
C22 C17 C18 C19 2.5(3) . . . . ?
C3 C17 C18 C19 177.77(16) . . . . ?
C17 C18 C19 C20 -0.9(3) . . . . ?
C18 C19 C20 C21 -1.2(3) . . . . ?
C19 C20 C21 C22 1.5(3) . . . . ?
C20 C21 C22 C17 0.3(3) . . . . ?
C18 C17 C22 C21 -2.2(3) . . . . ?
C3 C17 C22 C21 -177.38(18) . . . . ?
N3 C1 C23 C24 -108.3(2) . . . . ?
C2 C1 C23 C24 67.6(3) . . . . ?
C1 C23 C24 C25 -175.77(16) . . . . ?
C23 C24 C25 C26 175.1(2) . . . . ?
C34 C29 C30 C31 -0.1(2) . . . . ?
C28 C29 C30 C31 177.44(16) . . . . ?
Ru1 C29 C30 C31 53.87(14) . . . . ?
C34 C29 C30 Ru1 -54.00(13) . . . . ?
C28 C29 C30 Ru1 123.57(15) . . . . ?
C29 C30 C31 C32 4.3(2) . . . . ?
Ru1 C30 C31 C32 58.83(15) . . . . ?
C29 C30 C31 Ru1 -54.53(14) . . . . ?
C30 C31 C32 C33 -5.2(2) . . . . ?
Ru1 C31 C32 C33 51.35(14) . . . . ?
C30 C31 C32 C35 178.12(17) . . . . ?
Ru1 C31 C32 C35 -125.28(17) . . . . ?
C30 C31 C32 Ru1 -56.60(14) . . . . ?
C31 C32 C33 C34 2.2(2) . . . . ?
C35 C32 C33 C34 178.74(17) . . . . ?
Ru1 C32 C33 C34 51.63(15) . . . . ?
C31 C32 C33 Ru1 -49.44(14) . . . . ?
C35 C32 C33 Ru1 127.10(18) . . . . ?
C30 C29 C34 C33 -2.8(2) . . . . ?
C28 C29 C34 C33 179.57(15) . . . . ?
Ru1 C29 C34 C33 -56.40(14) . . . . ?
C30 C29 C34 Ru1 53.56(13) . . . . ?
C28 C29 C34 Ru1 -124.03(15) . . . . ?
C32 C33 C34 C29 1.8(3) . . . . ?
Ru1 C33 C34 C29 55.62(14) . . . . ?
C32 C33 C34 Ru1 -53.83(15) . . . . ?
C33 C32 C35 C36 -46.6(3) . . . . ?
C31 C32 C35 C36 129.8(2) . . . . ?
Ru1 C32 C35 C36 45.6(3) . . . . ?
C33 C32 C35 C37 78.5(3) . . . . ?
C31 C32 C35 C37 -105.1(2) . . . . ?
Ru1 C32 C35 C37 170.76(17) . . . . ?

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
C27 H27B Cl1 0.98 2.80 3.762(2) 165.9 7_566
C27 H27B Cl1 0.98 2.80 3.762(2) 165.9 7_566

_refine_diff_density_max         0.326
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.046

_shelxl_version_number           2013-4


