# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_160330a
_database_code_depnum_ccdc_archive 'CCDC 1506987'
_audit_update_record             
;
2016-09-27 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H30 Cl N O2'
_chemical_formula_weight         423.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   17.3687(19)
_cell_length_b                   17.0036(16)
_cell_length_c                   8.0980(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.326(6)
_cell_angle_gamma                90.00
_cell_volume                     2352.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    5526
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      27.5

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9302
_exptl_absorpt_correction_T_max  0.9712
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury375R'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 13.6612
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24316
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.24
_diffrn_reflns_theta_max         27.46
_reflns_number_total             5367
_reflns_number_gt                4437
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CRYSTALCLEAR
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_reduction        CRYSTALCLEAR
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0591P)²+0.9834P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5367
_refine_ls_number_parameters     276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1536
_refine_ls_wR_factor_gt          0.1462
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.15170(11) 0.61930(15) 0.2157(3) 0.0612(6) Uani 1 1 d . . .
C2 C 0.21298(11) 0.56580(13) 0.2468(3) 0.0536(5) Uani 1 1 d . . .
H2 H 0.2062 0.5165 0.2917 0.064 Uiso 1 1 calc R . .
C3 C 0.28446(10) 0.58807(10) 0.2089(2) 0.0403(4) Uani 1 1 d . . .
C4 C 0.29454(10) 0.66266(10) 0.1449(2) 0.0385(4) Uani 1 1 d . . .
C5 C 0.23262(11) 0.71580(12) 0.1136(3) 0.0500(5) Uani 1 1 d . . .
H5 H 0.2393 0.7654 0.0697 0.060 Uiso 1 1 calc R . .
C6 C 0.16055(12) 0.69291(14) 0.1497(3) 0.0591(5) Uani 1 1 d . . .
H6 H 0.1182 0.7273 0.1292 0.071 Uiso 1 1 calc R . .
C7 C 0.38744(12) 0.70970(13) -0.0292(2) 0.0534(5) Uani 1 1 d . . .
H7A H 0.4343 0.7419 -0.0114 0.064 Uiso 1 1 calc R . .
H7B H 0.3433 0.7417 -0.0805 0.064 Uiso 1 1 calc R . .
C8 C 0.39708(17) 0.63886(16) -0.1379(3) 0.0712(7) Uani 1 1 d . . .
H8A H 0.3547 0.6368 -0.2339 0.085 Uiso 1 1 calc R . .
H8B H 0.4462 0.6421 -0.1785 0.085 Uiso 1 1 calc R . .
C9 C 0.41030(10) 0.59710(10) 0.1369(2) 0.0371(4) Uani 1 1 d . . .
C10 C 0.36242(10) 0.54540(10) 0.2417(2) 0.0408(4) Uani 1 1 d . . .
C11 C 0.39528(11) 0.55292(13) 0.4310(2) 0.0538(5) Uani 1 1 d . . .
H11A H 0.4018 0.6075 0.4605 0.081 Uiso 1 1 calc R . .
H11B H 0.4450 0.5267 0.4565 0.081 Uiso 1 1 calc R . .
H11C H 0.3595 0.5292 0.4939 0.081 Uiso 1 1 calc R . .
C12 C 0.35940(13) 0.45892(12) 0.1893(3) 0.0636(6) Uani 1 1 d . . .
H12A H 0.3313 0.4294 0.2604 0.095 Uiso 1 1 calc R . .
H12B H 0.4117 0.4388 0.2000 0.095 Uiso 1 1 calc R . .
H12C H 0.3333 0.4543 0.0748 0.095 Uiso 1 1 calc R . .
C13 C 0.49762(10) 0.59850(10) 0.2007(2) 0.0406(4) Uani 1 1 d . . .
H13 H 0.5265 0.5550 0.1781 0.049 Uiso 1 1 calc R . .
C14 C 0.53584(10) 0.65713(11) 0.2863(2) 0.0405(4) Uani 1 1 d . . .
H14 H 0.5066 0.7019 0.2983 0.049 Uiso 1 1 calc R . .
C15 C 0.61938(9) 0.66008(10) 0.3653(2) 0.0387(4) Uani 1 1 d . . .
C16 C 0.67529(10) 0.60747(10) 0.3259(2) 0.0395(4) Uani 1 1 d . . .
H16 H 0.6602 0.5707 0.2413 0.047 Uiso 1 1 calc R . .
C17 C 0.75301(10) 0.60824(10) 0.4093(2) 0.0409(4) Uani 1 1 d . . .
C18 C 0.77479(10) 0.66361(11) 0.5387(2) 0.0452(4) Uani 1 1 d . . .
C19 C 0.72055(11) 0.71678(12) 0.5779(3) 0.0529(5) Uani 1 1 d . . .
H19 H 0.7353 0.7535 0.6626 0.063 Uiso 1 1 calc R . .
C20 C 0.64406(11) 0.71533(11) 0.4909(2) 0.0483(4) Uani 1 1 d . . .
H20 H 0.6084 0.7521 0.5169 0.058 Uiso 1 1 calc R . .
C21 C 0.81182(11) 0.55233(13) 0.3688(3) 0.0530(5) Uani 1 1 d . . .
H21 H 0.8628 0.5604 0.4251 0.064 Uiso 1 1 calc R . .
C22 C 0.80222(15) 0.49454(17) 0.2673(4) 0.0809(8) Uani 1 1 d . . .
H22 H 0.7518 0.4855 0.2089 0.097 Uiso 1 1 calc R . .
C23 C 0.86593(19) 0.4392(2) 0.2334(4) 0.1031(11) Uani 1 1 d . . .
H23A H 0.8725 0.4446 0.1187 0.155 Uiso 1 1 calc R . .
H23B H 0.8515 0.3860 0.2535 0.155 Uiso 1 1 calc R . .
H23C H 0.9142 0.4520 0.3065 0.155 Uiso 1 1 calc R . .
C24 C 0.87694(12) 0.69490(13) 0.7807(3) 0.0570(5) Uani 1 1 d . . .
H24 H 0.8543 0.7475 0.7848 0.068 Uiso 1 1 calc R . .
C25 C 0.85168(17) 0.64471(18) 0.9109(4) 0.0827(8) Uani 1 1 d . . .
H25A H 0.7956 0.6410 0.8901 0.124 Uiso 1 1 calc R . .
H25B H 0.8693 0.6675 1.0196 0.124 Uiso 1 1 calc R . .
H25C H 0.8738 0.5931 0.9072 0.124 Uiso 1 1 calc R . .
C26 C 0.96497(14) 0.7017(2) 0.8012(4) 0.0923(9) Uani 1 1 d . . .
H26A H 0.9873 0.6503 0.7976 0.138 Uiso 1 1 calc R . .
H26B H 0.9853 0.7260 0.9070 0.138 Uiso 1 1 calc R . .
H26C H 0.9782 0.7332 0.7119 0.138 Uiso 1 1 calc R . .
Cl1 Cl 0.06007(4) 0.59117(6) 0.25731(13) 0.1054(3) Uani 1 1 d . . .
N1 N 0.37374(8) 0.67540(8) 0.12936(17) 0.0370(3) Uani 1 1 d . . .
O1 O 0.39595(8) 0.57061(8) -0.03616(16) 0.0514(3) Uani 1 1 d . . .
O2 O 0.85224(8) 0.66203(10) 0.61484(19) 0.0648(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.380(3) . ?
C1 C2 1.388(3) . ?
C1 Cl1 1.751(2) . ?
C2 C3 1.384(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(2) . ?
C3 C10 1.517(2) . ?
C4 C5 1.393(2) . ?
C4 N1 1.420(2) . ?
C5 C6 1.391(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N1 1.468(2) . ?
C7 C8 1.519(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O1 1.426(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O1 1.451(2) . ?
C9 N1 1.472(2) . ?
C9 C13 1.512(2) . ?
C9 C10 1.561(2) . ?
C10 C12 1.529(3) . ?
C10 C11 1.543(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.323(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.478(2) . ?
C14 H14 0.9300 . ?
C15 C20 1.394(2) . ?
C15 C16 1.399(2) . ?
C16 C17 1.397(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.409(3) . ?
C17 C21 1.474(3) . ?
C18 O2 1.376(2) . ?
C18 C19 1.383(3) . ?
C19 C20 1.388(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.273(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.514(3) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 O2 1.447(2) . ?
C24 C25 1.482(4) . ?
C24 C26 1.513(3) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 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
C6 C1 C2 121.96(19) . . ?
C6 C1 Cl1 119.36(17) . . ?
C2 C1 Cl1 118.67(19) . . ?
C3 C2 C1 118.0(2) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 120.61(17) . . ?
C2 C3 C10 129.68(17) . . ?
C4 C3 C10 109.43(15) . . ?
C5 C4 C3 120.93(17) . . ?
C5 C4 N1 127.84(17) . . ?
C3 C4 N1 111.12(14) . . ?
C6 C5 C4 118.35(19) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C1 C6 C5 120.13(19) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
N1 C7 C8 104.12(16) . . ?
N1 C7 H7A 110.9 . . ?
C8 C7 H7A 110.9 . . ?
N1 C7 H7B 110.9 . . ?
C8 C7 H7B 110.9 . . ?
H7A C7 H7B 109.0 . . ?
O1 C8 C7 107.23(16) . . ?
O1 C8 H8A 110.3 . . ?
C7 C8 H8A 110.3 . . ?
O1 C8 H8B 110.3 . . ?
C7 C8 H8B 110.3 . . ?
H8A C8 H8B 108.5 . . ?
O1 C9 N1 104.04(13) . . ?
O1 C9 C13 108.84(14) . . ?
N1 C9 C13 113.50(14) . . ?
O1 C9 C10 109.52(13) . . ?
N1 C9 C10 105.33(13) . . ?
C13 C9 C10 115.00(14) . . ?
C3 C10 C12 115.23(16) . . ?
C3 C10 C11 107.08(15) . . ?
C12 C10 C11 110.09(17) . . ?
C3 C10 C9 100.46(13) . . ?
C12 C10 C9 112.73(16) . . ?
C11 C10 C9 110.81(14) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C9 124.70(16) . . ?
C14 C13 H13 117.7 . . ?
C9 C13 H13 117.7 . . ?
C13 C14 C15 127.87(16) . . ?
C13 C14 H14 116.1 . . ?
C15 C14 H14 116.1 . . ?
C20 C15 C16 117.51(15) . . ?
C20 C15 C14 119.21(15) . . ?
C16 C15 C14 123.21(16) . . ?
C17 C16 C15 122.30(16) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C16 C17 C18 118.22(16) . . ?
C16 C17 C21 122.32(17) . . ?
C18 C17 C21 119.45(16) . . ?
O2 C18 C19 124.17(17) . . ?
O2 C18 C17 115.51(16) . . ?
C19 C18 C17 120.28(16) . . ?
C18 C19 C20 120.09(17) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 121.56(17) . . ?
C19 C20 H20 119.2 . . ?
C15 C20 H20 119.2 . . ?
C22 C21 C17 128.7(2) . . ?
C22 C21 H21 115.6 . . ?
C17 C21 H21 115.6 . . ?
C21 C22 C23 125.5(2) . . ?
C21 C22 H22 117.2 . . ?
C23 C22 H22 117.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 C24 C25 111.17(19) . . ?
O2 C24 C26 104.89(19) . . ?
C25 C24 C26 112.9(2) . . ?
O2 C24 H24 109.3 . . ?
C25 C24 H24 109.3 . . ?
C26 C24 H24 109.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C4 N1 C7 116.71(14) . . ?
C4 N1 C9 106.01(13) . . ?
C7 N1 C9 105.04(14) . . ?
C8 O1 C9 106.75(15) . . ?
C18 O2 C24 120.77(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.2(3) . . . . ?
Cl1 C1 C2 C3 178.23(16) . . . . ?
C1 C2 C3 C4 1.3(3) . . . . ?
C1 C2 C3 C10 174.54(19) . . . . ?
C2 C3 C4 C5 -1.6(3) . . . . ?
C10 C3 C4 C5 -176.06(16) . . . . ?
C2 C3 C4 N1 174.78(16) . . . . ?
C10 C3 C4 N1 0.32(19) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
N1 C4 C5 C6 -175.02(17) . . . . ?
C2 C1 C6 C5 -0.6(4) . . . . ?
Cl1 C1 C6 C5 -179.08(17) . . . . ?
C4 C5 C6 C1 0.4(3) . . . . ?
N1 C7 C8 O1 -5.2(2) . . . . ?
C2 C3 C10 C12 48.5(3) . . . . ?
C4 C3 C10 C12 -137.73(18) . . . . ?
C2 C3 C10 C11 -74.4(2) . . . . ?
C4 C3 C10 C11 99.45(17) . . . . ?
C2 C3 C10 C9 169.89(19) . . . . ?
C4 C3 C10 C9 -16.31(18) . . . . ?
O1 C9 C10 C3 -85.40(15) . . . . ?
N1 C9 C10 C3 25.95(16) . . . . ?
C13 C9 C10 C3 151.68(14) . . . . ?
O1 C9 C10 C12 37.8(2) . . . . ?
N1 C9 C10 C12 149.13(15) . . . . ?
C13 C9 C10 C12 -85.13(19) . . . . ?
O1 C9 C10 C11 161.67(14) . . . . ?
N1 C9 C10 C11 -86.98(16) . . . . ?
C13 C9 C10 C11 38.8(2) . . . . ?
O1 C9 C13 C14 133.91(18) . . . . ?
N1 C9 C13 C14 18.6(2) . . . . ?
C10 C9 C13 C14 -102.8(2) . . . . ?
C9 C13 C14 C15 174.18(16) . . . . ?
C13 C14 C15 C20 -160.65(19) . . . . ?
C13 C14 C15 C16 16.3(3) . . . . ?
C20 C15 C16 C17 1.0(3) . . . . ?
C14 C15 C16 C17 -176.01(16) . . . . ?
C15 C16 C17 C18 0.8(3) . . . . ?
C15 C16 C17 C21 179.46(17) . . . . ?
C16 C17 C18 O2 -179.36(17) . . . . ?
C21 C17 C18 O2 2.0(3) . . . . ?
C16 C17 C18 C19 -1.7(3) . . . . ?
C21 C17 C18 C19 179.67(19) . . . . ?
O2 C18 C19 C20 178.1(2) . . . . ?
C17 C18 C19 C20 0.7(3) . . . . ?
C18 C19 C20 C15 1.3(3) . . . . ?
C16 C15 C20 C19 -2.1(3) . . . . ?
C14 C15 C20 C19 175.07(18) . . . . ?
C16 C17 C21 C22 -5.0(4) . . . . ?
C18 C17 C21 C22 173.7(3) . . . . ?
C17 C21 C22 C23 -179.6(3) . . . . ?
C5 C4 N1 C7 -50.2(2) . . . . ?
C3 C4 N1 C7 133.74(17) . . . . ?
C5 C4 N1 C9 -166.71(17) . . . . ?
C3 C4 N1 C9 17.22(18) . . . . ?
C8 C7 N1 C4 -92.0(2) . . . . ?
C8 C7 N1 C9 25.1(2) . . . . ?
O1 C9 N1 C4 88.16(15) . . . . ?
C13 C9 N1 C4 -153.70(14) . . . . ?
C10 C9 N1 C4 -27.04(16) . . . . ?
O1 C9 N1 C7 -35.99(16) . . . . ?
C13 C9 N1 C7 82.16(17) . . . . ?
C10 C9 N1 C7 -151.18(14) . . . . ?
C7 C8 O1 C9 -17.2(2) . . . . ?
N1 C9 O1 C8 32.91(19) . . . . ?
C13 C9 O1 C8 -88.40(18) . . . . ?
C10 C9 O1 C8 145.10(17) . . . . ?
C19 C18 O2 C24 23.5(3) . . . . ?
C17 C18 O2 C24 -158.91(19) . . . . ?
C25 C24 O2 C18 72.2(3) . . . . ?
C26 C24 O2 C18 -165.5(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.039


####################################################################### 
# 
# 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_n151221a
_database_code_depnum_ccdc_archive 'CCDC 1458091'
_audit_update_record             
;
2016-09-27 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H116 Cl18 N6 O4 Ru2'
_chemical_formula_weight         2258.18

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   15.4470(4)
_cell_length_b                   16.2633(4)
_cell_length_c                   20.7349(6)
_cell_angle_alpha                93.4050(10)
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5199.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9873
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      28.24

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             2320
_exptl_transmission_factor_min   0.843
_exptl_transmission_factor_max   0.869
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.804
_shelx_estimated_absorpt_T_min   0.843
_shelx_estimated_absorpt_T_max   0.869
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34278
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         0.984
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21536
_reflns_number_gt                18051
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_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)+(0.0406P)²+10.2585P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21536
_refine_ls_number_parameters     1155
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1058
_refine_ls_wR_factor_gt          0.0990
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.49885(2) 0.58230(2) 0.82467(2) 0.01110(6) Uani 1 1 d . . . . .
Ru2 Ru -0.00004(2) 1.10622(2) 0.17538(2) 0.01086(6) Uani 1 1 d . . . . .
C91 C 0.2792(17) 0.3809(7) 0.8531(7) 0.0452(11) Uani 0.512(2) 1 d D . P A 1
H91A H 0.3198 0.4228 0.8379 0.054 Uiso 0.512(2) 1 calc R U P A 1
H91B H 0.3081 0.3520 0.8878 0.054 Uiso 0.512(2) 1 calc R U P A 1
Cl6 Cl 0.184(2) 0.4301(17) 0.8839(9) 0.0490(13) Uani 0.512(2) 1 d D . P A 1
Cl7 Cl 0.25390(14) 0.30954(14) 0.78843(13) 0.0541(4) Uani 0.512(2) 1 d D . P A
1
C91' C 0.2781(17) 0.3776(6) 0.8531(8) 0.0452(11) Uani 0.488(2) 1 d D . P A 2
H91C H 0.2804 0.3732 0.8053 0.054 Uiso 0.488(2) 1 calc R U P A 2
H91D H 0.3281 0.4111 0.8690 0.054 Uiso 0.488(2) 1 calc R U P A 2
Cl6' Cl 0.181(3) 0.4269(17) 0.8786(9) 0.0490(13) Uani 0.488(2) 1 d D . P A 2
Cl7' Cl 0.28482(14) 0.27827(15) 0.88285(13) 0.0541(4) Uani 0.488(2) 1 d D . P A
2
O1 O 0.56989(13) 0.50260(12) 0.89262(9) 0.0152(4) Uani 1 1 d . . . . .
C92 C 0.1627(4) 0.1517(4) 0.6708(3) 0.059(2) Uani 0.794(2) 1 d D . P B 1
H92A H 0.2107 0.1144 0.6815 0.071 Uiso 0.794(2) 1 calc R U P B 1
H92B H 0.1368 0.1738 0.7119 0.071 Uiso 0.794(2) 1 calc R U P B 1
Cl8 Cl 0.08508(11) 0.09609(12) 0.62634(10) 0.0690(5) Uani 0.794(2) 1 d D . P B
1
Cl9 Cl 0.20437(13) 0.23369(10) 0.62848(11) 0.0703(5) Uani 0.794(2) 1 d D . P B
1
C92' C 0.178(2) 0.1360(9) 0.6553(15) 0.059(2) Uani 0.206(2) 1 d D . P B 2
H92C H 0.2291 0.1018 0.6428 0.071 Uiso 0.206(2) 1 calc R U P B 2
H92D H 0.1508 0.1124 0.6932 0.071 Uiso 0.206(2) 1 calc R U P B 2
Cl8' Cl 0.1036(4) 0.1324(5) 0.5908(4) 0.0690(5) Uani 0.206(2) 1 d D . P B 2
Cl9' Cl 0.2124(5) 0.2380(4) 0.6767(4) 0.0703(5) Uani 0.206(2) 1 d D . P B 2
O2 O 0.45494(15) 0.01009(13) 0.77630(10) 0.0230(5) Uani 1 1 d . . . . .
O3 O -0.07145(13) 1.01641(12) 0.11013(9) 0.0158(4) Uani 1 1 d . . . . .
O4 O 0.03924(15) 0.53962(13) 0.22685(11) 0.0234(5) Uani 1 1 d . . . . .
N1 N 0.41315(17) 0.73113(15) 0.78679(12) 0.0176(5) Uani 1 1 d . . . . .
N2 N 0.40214(17) 0.63898(15) 0.70693(12) 0.0172(5) Uani 1 1 d . . . . .
N3 N 0.33488(16) 0.04847(15) 0.72144(12) 0.0180(5) Uani 1 1 d . . . . .
N4 N 0.07888(17) 1.26372(15) 0.21004(12) 0.0197(6) Uani 1 1 d . . . . .
N5 N 0.09775(18) 1.18567(15) 0.28975(12) 0.0186(5) Uani 1 1 d . . . . .
N6 N 0.16265(17) 0.58320(16) 0.27856(13) 0.0193(5) Uani 1 1 d . . . . .
Cl1 Cl 0.63560(5) 0.62061(5) 0.78729(3) 0.01826(15) Uani 1 1 d . . . . .
Cl2 Cl 0.38068(5) 0.56867(5) 0.89512(3) 0.01915(15) Uani 1 1 d . . . . .
Cl3 Cl 0.37498(6) -0.19783(6) 0.50239(4) 0.0368(2) Uani 1 1 d . . . . .
Cl4 Cl 0.11633(5) 1.08181(5) 0.10289(3) 0.01867(15) Uani 1 1 d . . . . .
Cl5 Cl -0.13533(5) 1.15000(5) 0.21717(4) 0.01920(15) Uani 1 1 d . . . . .
Cl10 Cl 0.13775(6) 0.35752(6) 0.49004(4) 0.0336(2) Uani 1 1 d . . . . .
Cl11 Cl 0.65508(8) 0.80486(7) 0.59369(6) 0.0492(3) Uani 1 1 d . . . . .
Cl12 Cl 0.68746(8) 0.93015(7) 0.50145(5) 0.0521(3) Uani 1 1 d . . . . .
Cl13 Cl 0.31770(6) 0.57791(6) 0.51408(4) 0.0382(2) Uani 1 1 d . . . . .
Cl14 Cl 0.15024(9) 0.64679(12) 0.55200(7) 0.0818(5) Uani 1 1 d . . . . .
Cl15 Cl 0.38078(7) 0.66535(7) 0.35142(5) 0.0463(3) Uani 1 1 d . . . . .
Cl16 Cl 0.25638(8) 0.79630(8) 0.32614(8) 0.0667(4) Uani 1 1 d . . . . .
Cl17 Cl 0.78739(8) 0.21109(8) 0.87901(8) 0.0657(4) Uani 1 1 d . . . . .
Cl18 Cl 0.68413(7) 0.06169(7) 0.87947(5) 0.0452(2) Uani 1 1 d . . . . .
C1 C 0.43362(18) 0.65254(18) 0.76693(14) 0.0142(6) Uani 1 1 d . . . . .
C2 C 0.48955(19) 0.48114(18) 0.78214(14) 0.0155(6) Uani 1 1 d . . . . .
H2 H 0.4701 0.4756 0.7386 0.019 Uiso 1 1 calc R U . . .
C3 C 0.06377(18) 1.18786(18) 0.23022(13) 0.0135(6) Uani 1 1 d . . . . .
C4 C 0.01284(19) 1.01256(18) 0.21904(14) 0.0155(6) Uani 1 1 d . . . . .
H4 H 0.0363 1.0147 0.2614 0.019 Uiso 1 1 calc R U . . .
C5 C 0.40172(19) 0.56223(18) 0.66927(13) 0.0158(6) Uani 1 1 d . . . . .
C6 C 0.4684(2) 0.5449(2) 0.62438(14) 0.0186(6) Uani 1 1 d . . . . .
C7 C 0.4671(2) 0.4694(2) 0.58906(14) 0.0222(7) Uani 1 1 d . . . . .
H7 H 0.5121 0.4564 0.5590 0.027 Uiso 1 1 calc R U . . .
C8 C 0.4014(2) 0.4127(2) 0.59692(15) 0.0234(7) Uani 1 1 d . . . . .
C9 C 0.3355(2) 0.4335(2) 0.64111(15) 0.0231(7) Uani 1 1 d . . . . .
H9 H 0.2899 0.3952 0.6463 0.028 Uiso 1 1 calc R U . . .
C10 C 0.33393(19) 0.5078(2) 0.67778(14) 0.0186(6) Uani 1 1 d . . . . .
C11 C 0.5397(2) 0.6052(2) 0.61464(16) 0.0296(8) Uani 1 1 d . . . . .
H11A H 0.5791 0.5826 0.5811 0.044 Uiso 1 1 d R U . . .
H11B H 0.5717 0.6156 0.6551 0.044 Uiso 1 1 d R U . . .
H11C H 0.5150 0.6570 0.6012 0.044 Uiso 1 1 d R U . . .
C12 C 0.4011(3) 0.3317(2) 0.55741(18) 0.0371(9) Uani 1 1 d . . . . .
H12A H 0.3603 0.3348 0.5214 0.056 Uiso 1 1 d R U . . .
H12B H 0.3834 0.2874 0.5847 0.056 Uiso 1 1 d R U . . .
H12C H 0.4593 0.3203 0.5404 0.056 Uiso 1 1 d R U . . .
C13 C 0.2626(2) 0.5286(2) 0.72589(16) 0.0290(8) Uani 1 1 d . . . . .
H13A H 0.2882 0.5470 0.7675 0.043 Uiso 1 1 d R U . . .
H13B H 0.2270 0.4797 0.7313 0.043 Uiso 1 1 d R U . . .
H13C H 0.2265 0.5727 0.7101 0.043 Uiso 1 1 d R U . . .
C14 C 0.4443(2) 0.77336(17) 0.84449(14) 0.0161(6) Uani 1 1 d . . . . .
C15 C 0.5265(2) 0.80912(19) 0.84389(16) 0.0209(7) Uani 1 1 d . . . . .
C16 C 0.5558(2) 0.8481(2) 0.90083(17) 0.0269(7) Uani 1 1 d . . . . .
H16 H 0.6125 0.8706 0.9022 0.032 Uiso 1 1 calc R U . . .
C17 C 0.5048(2) 0.8555(2) 0.95636(16) 0.0269(8) Uani 1 1 d . . . . .
C18 C 0.4209(2) 0.82533(19) 0.95381(15) 0.0225(7) Uani 1 1 d . . . . .
H18 H 0.3846 0.8329 0.9907 0.027 Uiso 1 1 calc R U . . .
C19 C 0.3892(2) 0.78450(17) 0.89859(14) 0.0169(6) Uani 1 1 d . . . . .
C20 C 0.5796(2) 0.8134(2) 0.78304(18) 0.0313(8) Uani 1 1 d . . . . .
H20A H 0.5730 0.8680 0.7660 0.047 Uiso 1 1 d R U . . .
H20B H 0.5595 0.7712 0.7507 0.047 Uiso 1 1 d R U . . .
H20C H 0.6407 0.8038 0.7929 0.047 Uiso 1 1 d R U . . .
C21 C 0.2961(2) 0.7571(2) 0.89644(16) 0.0240(7) Uani 1 1 d . . . . .
H21A H 0.2727 0.7583 0.9404 0.036 Uiso 1 1 d R U . . .
H21B H 0.2926 0.7008 0.8768 0.036 Uiso 1 1 d R U . . .
H21C H 0.2625 0.7942 0.8706 0.036 Uiso 1 1 d R U . . .
C22 C 0.5395(3) 0.8966(3) 1.01823(19) 0.0424(10) Uani 1 1 d . . . . .
H22A H 0.5645 0.8548 1.0449 0.064 Uiso 1 1 d R U . . .
H22B H 0.4923 0.9250 1.0419 0.064 Uiso 1 1 d R U . . .
H22C H 0.5843 0.9365 1.0081 0.064 Uiso 1 1 d R U . . .
C23 C 0.3698(2) 0.7772(2) 0.73679(15) 0.0229(7) Uani 1 1 d . . . . .
H23A H 0.4077 0.8209 0.7213 0.028 Uiso 1 1 calc R U . . .
H23B H 0.3149 0.8021 0.7530 0.028 Uiso 1 1 calc R U . . .
C24 C 0.3536(3) 0.7099(2) 0.68416(17) 0.0318(8) Uani 1 1 d . . . . .
H24A H 0.2911 0.6972 0.6800 0.038 Uiso 1 1 calc R U . . .
H24B H 0.3759 0.7261 0.6420 0.038 Uiso 1 1 calc R U . . .
C25 C 0.6146(2) 0.52690(19) 0.95267(14) 0.0177(6) Uani 1 1 d . . . . .
H25 H 0.5913 0.4947 0.9884 0.021 Uiso 1 1 calc R U . . .
C26 C 0.5950(2) 0.6175(2) 0.96639(15) 0.0229(7) Uani 1 1 d . . . . .
H26A H 0.6205 0.6493 0.9325 0.034 Uiso 1 1 d R U . . .
H26B H 0.6197 0.6359 1.0083 0.034 Uiso 1 1 d R U . . .
H26C H 0.5322 0.6259 0.9673 0.034 Uiso 1 1 d R U . . .
C27 C 0.7107(2) 0.5090(2) 0.94392(17) 0.0254(7) Uani 1 1 d . . . . .
H27A H 0.7190 0.4501 0.9332 0.038 Uiso 1 1 d R U . . .
H27B H 0.7414 0.5249 0.9841 0.038 Uiso 1 1 d R U . . .
H27C H 0.7335 0.5406 0.9088 0.038 Uiso 1 1 d R U . . .
C28 C 0.55452(18) 0.42140(17) 0.87623(13) 0.0133(6) Uani 1 1 d . . . . .
C29 C 0.51268(18) 0.40965(18) 0.81666(13) 0.0141(6) Uani 1 1 d . . . . .
C30 C 0.49223(19) 0.32980(18) 0.79402(14) 0.0152(6) Uani 1 1 d . . . . .
H30 H 0.4637 0.3213 0.7536 0.018 Uiso 1 1 calc R U . . .
C31 C 0.51242(19) 0.26203(18) 0.82905(14) 0.0164(6) Uani 1 1 d . . . . .
C32 C 0.5553(2) 0.27635(18) 0.88775(15) 0.0185(6) Uani 1 1 d . . . . .
H32 H 0.5705 0.2307 0.9120 0.022 Uiso 1 1 calc R U . . .
C33 C 0.57629(19) 0.35507(18) 0.91192(14) 0.0165(6) Uani 1 1 d . . . . .
H33 H 0.6051 0.3634 0.9522 0.020 Uiso 1 1 calc R U . . .
C34 C 0.4927(2) 0.17711(18) 0.80535(14) 0.0183(6) Uani 1 1 d . . . . .
H34 H 0.5215 0.1340 0.8257 0.022 Uiso 1 1 calc R U . . .
C35 C 0.4387(2) 0.15586(18) 0.75827(15) 0.0196(6) Uani 1 1 d . . . . .
H35 H 0.4052 0.1979 0.7404 0.023 Uiso 1 1 calc R U . . .
C36 C 0.4271(2) 0.06889(18) 0.73114(15) 0.0185(6) Uani 1 1 d . . . . .
C37 C 0.4722(2) 0.04933(19) 0.66477(15) 0.0209(7) Uani 1 1 d . . . . .
C38 C 0.5666(2) 0.0226(2) 0.67233(18) 0.0293(8) Uani 1 1 d . . . . .
H38A H 0.5686 -0.0291 0.6944 0.044 Uiso 1 1 d R U . . .
H38B H 0.5983 0.0653 0.6978 0.044 Uiso 1 1 d R U . . .
H38C H 0.5933 0.0142 0.6296 0.044 Uiso 1 1 d R U . . .
C39 C 0.4674(2) 0.1227(2) 0.62300(16) 0.0267(7) Uani 1 1 d . . . . .
H39A H 0.4883 0.1066 0.5795 0.040 Uiso 1 1 d R U . . .
H39B H 0.5036 0.1674 0.6419 0.040 Uiso 1 1 d R U . . .
H39C H 0.4073 0.1416 0.6207 0.040 Uiso 1 1 d R U . . .
C40 C 0.3830(2) -0.0029(2) 0.81914(16) 0.0266(7) Uani 1 1 d . . . . .
H40A H 0.3917 0.0283 0.8611 0.032 Uiso 1 1 calc R U . . .
H40B H 0.3771 -0.0621 0.8270 0.032 Uiso 1 1 calc R U . . .
C41 C 0.3026(2) 0.0281(2) 0.78502(16) 0.0257(7) Uani 1 1 d . . . . .
H41A H 0.2576 -0.0153 0.7809 0.031 Uiso 1 1 calc R U . . .
H41B H 0.2781 0.0773 0.8088 0.031 Uiso 1 1 calc R U . . .
C42 C 0.4134(2) -0.01736(19) 0.63698(15) 0.0190(6) Uani 1 1 d . . . . .
C43 C 0.33573(19) -0.01511(18) 0.67093(14) 0.0160(6) Uani 1 1 d . . . . .
C44 C 0.2686(2) -0.06776(18) 0.65385(15) 0.0190(6) Uani 1 1 d . . . . .
H44 H 0.2154 -0.0661 0.6769 0.023 Uiso 1 1 calc R U . . .
C45 C 0.2823(2) -0.12395(19) 0.60090(15) 0.0213(7) Uani 1 1 d . . . . .
H45 H 0.2375 -0.1612 0.5876 0.026 Uiso 1 1 calc R U . . .
C46 C 0.3594(2) -0.12605(19) 0.56805(15) 0.0232(7) Uani 1 1 d . . . . .
C47 C 0.4271(2) -0.0737(2) 0.58516(16) 0.0224(7) Uani 1 1 d . . . . .
H47 H 0.4806 -0.0761 0.5625 0.027 Uiso 1 1 calc R U . . .
C48 C 0.0480(2) 1.29525(17) 0.15111(14) 0.0168(6) Uani 1 1 d . . . . .
C49 C 0.1048(2) 1.29713(18) 0.09784(14) 0.0180(6) Uani 1 1 d . . . . .
C50 C 0.0742(2) 1.3294(2) 0.04193(15) 0.0234(7) Uani 1 1 d . . . . .
H50 H 0.1113 1.3308 0.0055 0.028 Uiso 1 1 calc R U . . .
C51 C -0.0096(2) 1.3597(2) 0.03789(16) 0.0256(7) Uani 1 1 d . . . . .
C52 C -0.0625(2) 1.3613(2) 0.09231(17) 0.0250(7) Uani 1 1 d . . . . .
H52 H -0.1193 1.3834 0.0899 0.030 Uiso 1 1 calc R U . . .
C53 C -0.0342(2) 1.33124(18) 0.15040(15) 0.0197(6) Uani 1 1 d . . . . .
C54 C 0.1982(2) 1.2701(2) 0.10175(17) 0.0262(7) Uani 1 1 d . . . . .
H54A H 0.2218 1.2611 0.0580 0.039 Uiso 1 1 d R U . . .
H54B H 0.2016 1.2188 0.1241 0.039 Uiso 1 1 d R U . . .
H54C H 0.2318 1.3130 0.1256 0.039 Uiso 1 1 d R U . . .
C55 C -0.0893(2) 1.3467(2) 0.21016(17) 0.0290(8) Uani 1 1 d . . . . .
H55A H -0.0827 1.4042 0.2264 0.044 Uiso 1 1 d R U . . .
H55B H -0.0707 1.3102 0.2434 0.044 Uiso 1 1 d R U . . .
H55C H -0.1501 1.3359 0.1994 0.044 Uiso 1 1 d R U . . .
C56 C -0.0426(3) 1.3914(3) -0.02447(18) 0.0394(10) Uani 1 1 d . . . . .
H56A H 0.0050 1.4173 -0.0470 0.059 Uiso 1 1 d R U . . .
H56B H -0.0884 1.4320 -0.0150 0.059 Uiso 1 1 d R U . . .
H56C H -0.0658 1.3454 -0.0519 0.059 Uiso 1 1 d R U . . .
C57 C 0.1057(2) 1.11671(18) 0.32926(14) 0.0170(6) Uani 1 1 d . . . . .
C58 C 0.17447(19) 1.0624(2) 0.31819(14) 0.0184(6) Uani 1 1 d . . . . .
C59 C 0.1840(2) 0.9985(2) 0.35947(15) 0.0222(7) Uani 1 1 d . . . . .
H59 H 0.2303 0.9606 0.3526 0.027 Uiso 1 1 calc R U . . .
C60 C 0.1271(2) 0.9892(2) 0.41053(17) 0.0311(8) Uani 1 1 d . . . . .
C61 C 0.0592(2) 1.0448(2) 0.41981(17) 0.0341(9) Uani 1 1 d . . . . .
H61 H 0.0204 1.0387 0.4547 0.041 Uiso 1 1 calc R U . . .
C62 C 0.0464(2) 1.1093(2) 0.37959(15) 0.0240(7) Uani 1 1 d . . . . .
C63 C 0.2368(2) 1.0718(3) 0.26285(17) 0.0317(8) Uani 1 1 d . . . . .
H63A H 0.2046 1.0704 0.2221 0.047 Uiso 1 1 d R U . . .
H63B H 0.2788 1.0265 0.2615 0.047 Uiso 1 1 d R U . . .
H63C H 0.2674 1.1244 0.2691 0.047 Uiso 1 1 d R U . . .
C64 C -0.0279(3) 1.1691(3) 0.39028(19) 0.0397(10) Uani 1 1 d . . . . .
H64A H -0.0676 1.1487 0.4226 0.060 Uiso 1 1 d R U . . .
H64B H -0.0589 1.1744 0.3495 0.060 Uiso 1 1 d R U . . .
H64C H -0.0052 1.2230 0.4057 0.060 Uiso 1 1 d R U . . .
C65 C 0.1406(3) 0.9207(3) 0.4559(2) 0.0462(11) Uani 1 1 d . . . . .
H65A H 0.0951 0.8791 0.4489 0.069 Uiso 1 1 d R U . . .
H65B H 0.1383 0.9435 0.5007 0.069 Uiso 1 1 d R U . . .
H65C H 0.1973 0.8951 0.4476 0.069 Uiso 1 1 d R U . . .
C66 C 0.1422(3) 1.2621(2) 0.31084(18) 0.0420(11) Uani 1 1 d . . . . .
H66A H 0.2053 1.2530 0.3149 0.050 Uiso 1 1 calc R U . . .
H66B H 0.1194 1.2846 0.3529 0.050 Uiso 1 1 calc R U . . .
C67 C 0.1228(2) 1.3193(2) 0.25775(15) 0.0238(7) Uani 1 1 d . . . . .
H67A H 0.0845 1.3651 0.2733 0.029 Uiso 1 1 calc R U . . .
H67B H 0.1765 1.3421 0.2399 0.029 Uiso 1 1 calc R U . . .
C68 C -0.11584(19) 1.03067(18) 0.04929(13) 0.0160(6) Uani 1 1 d . . . . .
H68 H -0.0937 0.9912 0.0143 0.019 Uiso 1 1 calc R U . . .
C69 C -0.2118(2) 1.0179(2) 0.05802(16) 0.0236(7) Uani 1 1 d . . . . .
H69A H -0.2224 0.9614 0.0701 0.035 Uiso 1 1 d R U . . .
H69B H -0.2418 1.0271 0.0174 0.035 Uiso 1 1 d R U . . .
H69C H -0.2336 1.0568 0.0922 0.035 Uiso 1 1 d R U . . .
C70 C -0.0941(2) 1.1182(2) 0.03339(15) 0.0212(7) Uani 1 1 d . . . . .
H70A H -0.1153 1.1567 0.0680 0.032 Uiso 1 1 d R U . . .
H70B H -0.1219 1.1304 -0.0075 0.032 Uiso 1 1 d R U . . .
H70C H -0.0312 1.1239 0.0293 0.032 Uiso 1 1 d R U . . .
C71 C -0.05715(18) 0.93753(18) 0.12795(14) 0.0141(6) Uani 1 1 d . . . . .
C72 C -0.0816(2) 0.86627(19) 0.09430(14) 0.0180(6) Uani 1 1 d . . . . .
H72 H -0.1109 0.8681 0.0541 0.022 Uiso 1 1 calc R U . . .
C73 C -0.0629(2) 0.79103(19) 0.12006(16) 0.0217(7) Uani 1 1 d . . . . .
H73 H -0.0806 0.7417 0.0970 0.026 Uiso 1 1 calc R U . . .
C74 C -0.0192(2) 0.78545(19) 0.17841(15) 0.0194(6) Uani 1 1 d . . . . .
C75 C 0.00453(19) 0.85850(18) 0.21141(14) 0.0172(6) Uani 1 1 d . . . . .
H75 H 0.0339 0.8565 0.2515 0.021 Uiso 1 1 calc R U . . .
C76 C -0.01372(18) 0.93531(18) 0.18718(14) 0.0144(6) Uani 1 1 d . . . . .
C77 C 0.0000(2) 0.70363(19) 0.20201(15) 0.0220(7) Uani 1 1 d . . . . .
H77 H -0.0318 0.6584 0.1831 0.026 Uiso 1 1 calc R U . . .
C78 C 0.0569(2) 0.68727(19) 0.24679(15) 0.0209(7) Uani 1 1 d . . . . .
H78 H 0.0919 0.7312 0.2643 0.025 Uiso 1 1 calc R U . . .
C79 C 0.0699(2) 0.60324(18) 0.27192(15) 0.0198(6) Uani 1 1 d . . . . .
C80 C 0.1078(2) 0.5214(2) 0.18078(16) 0.0282(8) Uani 1 1 d . . . . .
H80A H 0.0970 0.5493 0.1404 0.034 Uiso 1 1 calc R U . . .
H80B H 0.1116 0.4613 0.1703 0.034 Uiso 1 1 calc R U . . .
C81 C 0.1914(2) 0.5534(2) 0.21300(15) 0.0261(7) Uani 1 1 d . . . . .
H81A H 0.2347 0.5088 0.2152 0.031 Uiso 1 1 calc R U . . .
H81B H 0.2167 0.5987 0.1893 0.031 Uiso 1 1 calc R U . . .
C82 C 0.0284(2) 0.59136(19) 0.33921(15) 0.0194(6) Uani 1 1 d . . . . .
C83 C -0.0661(2) 0.5653(2) 0.33508(18) 0.0276(7) Uani 1 1 d . . . . .
H83A H -0.0707 0.5118 0.3110 0.041 Uiso 1 1 d R U . . .
H83B H -0.0993 0.6065 0.3128 0.041 Uiso 1 1 d R U . . .
H83C H -0.0893 0.5609 0.3787 0.041 Uiso 1 1 d R U . . .
C84 C 0.0367(2) 0.6705(2) 0.38335(16) 0.0245(7) Uani 1 1 d . . . . .
H84A H 0.0214 0.6586 0.4277 0.037 Uiso 1 1 d R U . . .
H84B H -0.0024 0.7127 0.3682 0.037 Uiso 1 1 d R U . . .
H84C H 0.0965 0.6907 0.3823 0.037 Uiso 1 1 d R U . . .
C85 C 0.0889(2) 0.52669(18) 0.36306(15) 0.0183(6) Uani 1 1 d . . . . .
C86 C 0.0790(2) 0.4753(2) 0.41395(15) 0.0214(7) Uani 1 1 d . . . . .
H86 H 0.0269 0.4748 0.4383 0.026 Uiso 1 1 calc R U . . .
C87 C 0.1484(2) 0.42494(19) 0.42765(14) 0.0210(7) Uani 1 1 d . . . . .
C88 C 0.2253(2) 0.42431(19) 0.39280(15) 0.0209(7) Uani 1 1 d . . . . .
H88 H 0.2712 0.3889 0.4038 0.025 Uiso 1 1 calc R U . . .
C89 C 0.2352(2) 0.47544(18) 0.34187(15) 0.0193(6) Uani 1 1 d . . . . .
H89 H 0.2875 0.4759 0.3177 0.023 Uiso 1 1 calc R U . . .
C90 C 0.1660(2) 0.52586(18) 0.32747(14) 0.0174(6) Uani 1 1 d . . . . .
C93 C 0.7287(3) 0.8430(2) 0.5375(2) 0.0421(10) Uani 1 1 d . . . . .
H93A H 0.7837 0.8578 0.5598 0.050 Uiso 1 1 calc R U . . .
H93B H 0.7412 0.7993 0.5035 0.050 Uiso 1 1 calc R U . . .
C94 C 0.2258(2) 0.6284(2) 0.48822(18) 0.0326(8) Uani 1 1 d . . . . .
H94A H 0.1980 0.5945 0.4528 0.039 Uiso 1 1 calc R U . . .
H94B H 0.2429 0.6815 0.4711 0.039 Uiso 1 1 calc R U . . .
C95 C 0.3220(3) 0.7161(3) 0.2930(2) 0.0446(10) Uani 1 1 d . . . . .
H95A H 0.3631 0.7390 0.2621 0.053 Uiso 1 1 calc R U . . .
H95B H 0.2850 0.6755 0.2686 0.053 Uiso 1 1 calc R U . . .
C96 C 0.7810(3) 0.1065(3) 0.8530(2) 0.0443(10) Uani 1 1 d . . . . .
H96A H 0.8312 0.0767 0.8701 0.053 Uiso 1 1 calc R U . . .
H96B H 0.7837 0.1010 0.8052 0.053 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 C2 1.825(3) . ?
Ru1 C1 1.979(3) . ?
Ru1 O1 2.2552(19) . ?
Ru1 Cl1 2.3470(7) . ?
Ru1 Cl2 2.3566(7) . ?
Ru2 C4 1.828(3) . ?
Ru2 C3 1.962(3) . ?
Ru2 O3 2.2240(19) . ?
Ru2 Cl5 2.3563(8) . ?
Ru2 Cl4 2.3616(8) . ?
C91 Cl7 1.764(10) . ?
C91 Cl6 1.773(8) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91' Cl7' 1.767(10) . ?
C91' Cl6' 1.771(8) . ?
C91' H91C 0.9900 . ?
C91' H91D 0.9900 . ?
O1 C28 1.365(3) . ?
O1 C25 1.458(3) . ?
C92 Cl8 1.734(6) . ?
C92 Cl9 1.762(6) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92' Cl8' 1.761(10) . ?
C92' Cl9' 1.774(10) . ?
C92' H92C 0.9900 . ?
C92' H92D 0.9900 . ?
O2 C36 1.443(3) . ?
O2 C40 1.446(4) . ?
O3 C71 1.374(3) . ?
O3 C68 1.466(3) . ?
O4 C79 1.433(4) . ?
O4 C80 1.445(4) . ?
N1 C1 1.357(4) . ?
N1 C14 1.427(4) . ?
N1 C23 1.475(4) . ?
N2 C1 1.342(4) . ?
N2 C5 1.432(4) . ?
N2 C24 1.476(4) . ?
N3 C43 1.427(4) . ?
N3 C41 1.466(4) . ?
N3 C36 1.473(4) . ?
N4 C3 1.347(4) . ?
N4 C48 1.434(4) . ?
N4 C67 1.466(4) . ?
N5 C3 1.344(4) . ?
N5 C57 1.433(4) . ?
N5 C66 1.464(4) . ?
N6 C90 1.419(4) . ?
N6 C79 1.478(4) . ?
N6 C81 1.484(4) . ?
Cl3 C46 1.757(3) . ?
Cl10 C87 1.753(3) . ?
Cl11 C93 1.766(5) . ?
Cl12 C93 1.761(4) . ?
Cl13 C94 1.740(4) . ?
Cl14 C94 1.776(4) . ?
Cl15 C95 1.759(4) . ?
Cl16 C95 1.758(4) . ?
Cl17 C96 1.757(5) . ?
Cl18 C96 1.766(4) . ?
C2 C29 1.446(4) . ?
C2 H2 0.9500 . ?
C4 C76 1.444(4) . ?
C4 H4 0.9500 . ?
C5 C10 1.389(4) . ?
C5 C6 1.405(4) . ?
C6 C7 1.391(4) . ?
C6 C11 1.498(5) . ?
C7 C8 1.387(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(5) . ?
C8 C12 1.510(5) . ?
C9 C10 1.390(5) . ?
C9 H9 0.9500 . ?
C10 C13 1.511(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9801 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.397(4) . ?
C14 C19 1.411(4) . ?
C15 C16 1.382(5) . ?
C15 C20 1.510(5) . ?
C16 C17 1.394(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(5) . ?
C17 C22 1.509(5) . ?
C18 C19 1.379(4) . ?
C18 H18 0.9500 . ?
C19 C21 1.505(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.520(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.515(4) . ?
C25 C27 1.521(4) . ?
C25 H25 1.0000 . ?
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 C33 1.385(4) . ?
C28 C29 1.397(4) . ?
C29 C30 1.391(4) . ?
C30 C31 1.391(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(4) . ?
C31 C34 1.470(4) . ?
C32 C33 1.385(4) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.315(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.502(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.558(5) . ?
C37 C42 1.503(4) . ?
C37 C39 1.518(4) . ?
C37 C38 1.534(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.530(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C47 1.386(5) . ?
C42 C43 1.390(4) . ?
C43 C44 1.378(4) . ?
C44 C45 1.402(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.371(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.383(5) . ?
C47 H47 0.9500 . ?
C48 C53 1.400(4) . ?
C48 C49 1.412(4) . ?
C49 C50 1.384(4) . ?
C49 C54 1.511(4) . ?
C50 C51 1.390(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.393(5) . ?
C51 C56 1.509(4) . ?
C52 C53 1.397(4) . ?
C52 H52 0.9500 . ?
C53 C55 1.512(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.392(4) . ?
C57 C62 1.399(4) . ?
C58 C59 1.392(4) . ?
C58 C63 1.513(4) . ?
C59 C60 1.392(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.391(5) . ?
C60 C65 1.516(5) . ?
C61 C62 1.392(5) . ?
C61 H61 0.9500 . ?
C62 C64 1.511(5) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.512(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.510(4) . ?
C68 C70 1.518(4) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.370(4) . ?
C71 C76 1.402(4) . ?
C72 C73 1.394(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.393(4) . ?
C73 H73 0.9500 . ?
C74 C75 1.385(4) . ?
C74 C77 1.475(4) . ?
C75 C76 1.403(4) . ?
C75 H75 0.9500 . ?
C77 C78 1.318(4) . ?
C77 H77 0.9500 . ?
C78 C79 1.505(4) . ?
C78 H78 0.9500 . ?
C79 C82 1.558(4) . ?
C80 C81 1.531(5) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C85 1.512(4) . ?
C82 C83 1.521(4) . ?
C82 C84 1.540(4) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.393(4) . ?
C85 C90 1.400(4) . ?
C86 C87 1.390(5) . ?
C86 H86 0.9500 . ?
C87 C88 1.390(5) . ?
C88 C89 1.391(4) . ?
C88 H88 0.9500 . ?
C89 C90 1.391(4) . ?
C89 H89 0.9500 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ru1 C1 101.76(12) . . ?
C2 Ru1 O1 78.77(10) . . ?
C1 Ru1 O1 178.28(10) . . ?
C2 Ru1 Cl1 99.24(10) . . ?
C1 Ru1 Cl1 94.84(8) . . ?
O1 Ru1 Cl1 86.68(6) . . ?
C2 Ru1 Cl2 97.08(10) . . ?
C1 Ru1 Cl2 93.41(8) . . ?
O1 Ru1 Cl2 84.89(6) . . ?
Cl1 Ru1 Cl2 159.79(3) . . ?
C4 Ru2 C3 102.33(12) . . ?
C4 Ru2 O3 79.56(10) . . ?
C3 Ru2 O3 177.91(10) . . ?
C4 Ru2 Cl5 99.03(10) . . ?
C3 Ru2 Cl5 93.05(9) . . ?
O3 Ru2 Cl5 87.53(6) . . ?
C4 Ru2 Cl4 96.82(10) . . ?
C3 Ru2 Cl4 93.95(9) . . ?
O3 Ru2 Cl4 84.88(6) . . ?
Cl5 Ru2 Cl4 160.88(3) . . ?
Cl7 C91 Cl6 110.6(8) . . ?
Cl7 C91 H91A 109.5 . . ?
Cl6 C91 H91A 109.5 . . ?
Cl7 C91 H91B 109.5 . . ?
Cl6 C91 H91B 109.5 . . ?
H91A C91 H91B 108.1 . . ?
Cl7' C91' Cl6' 110.7(8) . . ?
Cl7' C91' H91C 109.5 . . ?
Cl6' C91' H91C 109.5 . . ?
Cl7' C91' H91D 109.5 . . ?
Cl6' C91' H91D 109.5 . . ?
H91C C91' H91D 108.1 . . ?
C28 O1 C25 120.3(2) . . ?
C28 O1 Ru1 110.08(16) . . ?
C25 O1 Ru1 128.87(17) . . ?
Cl8 C92 Cl9 111.9(4) . . ?
Cl8 C92 H92A 109.2 . . ?
Cl9 C92 H92A 109.2 . . ?
Cl8 C92 H92B 109.2 . . ?
Cl9 C92 H92B 109.2 . . ?
H92A C92 H92B 107.9 . . ?
Cl8' C92' Cl9' 112.0(8) . . ?
Cl8' C92' H92C 109.2 . . ?
Cl9' C92' H92C 109.2 . . ?
Cl8' C92' H92D 109.2 . . ?
Cl9' C92' H92D 109.2 . . ?
H92C C92' H92D 107.9 . . ?
C36 O2 C40 107.2(2) . . ?
C71 O3 C68 120.3(2) . . ?
C71 O3 Ru2 110.28(16) . . ?
C68 O3 Ru2 128.58(16) . . ?
C79 O4 C80 107.5(2) . . ?
C1 N1 C14 125.0(2) . . ?
C1 N1 C23 113.6(2) . . ?
C14 N1 C23 120.2(2) . . ?
C1 N2 C5 126.7(2) . . ?
C1 N2 C24 113.1(3) . . ?
C5 N2 C24 119.7(2) . . ?
C43 N3 C41 118.0(2) . . ?
C43 N3 C36 103.8(2) . . ?
C41 N3 C36 105.5(2) . . ?
C3 N4 C48 126.0(2) . . ?
C3 N4 C67 114.2(2) . . ?
C48 N4 C67 119.4(2) . . ?
C3 N5 C57 128.5(2) . . ?
C3 N5 C66 112.9(2) . . ?
C57 N5 C66 117.9(2) . . ?
C90 N6 C79 105.0(2) . . ?
C90 N6 C81 116.8(2) . . ?
C79 N6 C81 105.5(2) . . ?
N2 C1 N1 107.3(2) . . ?
N2 C1 Ru1 132.6(2) . . ?
N1 C1 Ru1 120.2(2) . . ?
C29 C2 Ru1 118.0(2) . . ?
C29 C2 H2 121.0 . . ?
Ru1 C2 H2 121.0 . . ?
N5 C3 N4 107.0(2) . . ?
N5 C3 Ru2 132.4(2) . . ?
N4 C3 Ru2 120.5(2) . . ?
C76 C4 Ru2 118.1(2) . . ?
C76 C4 H4 121.0 . . ?
Ru2 C4 H4 121.0 . . ?
C10 C5 C6 122.1(3) . . ?
C10 C5 N2 118.4(3) . . ?
C6 C5 N2 119.5(3) . . ?
C7 C6 C5 118.3(3) . . ?
C7 C6 C11 120.3(3) . . ?
C5 C6 C11 121.4(3) . . ?
C8 C7 C6 121.3(3) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 118.3(3) . . ?
C7 C8 C12 120.2(3) . . ?
C9 C8 C12 121.5(3) . . ?
C10 C9 C8 122.7(3) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C5 C10 C9 117.2(3) . . ?
C5 C10 C13 120.9(3) . . ?
C9 C10 C13 121.8(3) . . ?
C6 C11 H11A 109.4 . . ?
C6 C11 H11B 109.6 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.4 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.4 . . ?
C8 C12 H12B 109.6 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.4 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.4 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 121.4(3) . . ?
C15 C14 N1 118.6(3) . . ?
C19 C14 N1 119.7(3) . . ?
C16 C15 C14 117.4(3) . . ?
C16 C15 C20 119.7(3) . . ?
C14 C15 C20 122.7(3) . . ?
C15 C16 C17 122.3(3) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C18 C17 C16 118.9(3) . . ?
C18 C17 C22 120.2(3) . . ?
C16 C17 C22 120.9(3) . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C14 118.6(3) . . ?
C18 C19 C21 119.4(3) . . ?
C14 C19 C21 121.9(3) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.4 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.6 . . ?
C19 C21 H21B 109.4 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.4 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.4 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.6 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 C24 101.8(2) . . ?
N1 C23 H23A 111.4 . . ?
C24 C23 H23A 111.4 . . ?
N1 C23 H23B 111.4 . . ?
C24 C23 H23B 111.4 . . ?
H23A C23 H23B 109.3 . . ?
N2 C24 C23 103.3(2) . . ?
N2 C24 H24A 111.1 . . ?
C23 C24 H24A 111.1 . . ?
N2 C24 H24B 111.1 . . ?
C23 C24 H24B 111.1 . . ?
H24A C24 H24B 109.1 . . ?
O1 C25 C26 106.1(2) . . ?
O1 C25 C27 108.7(2) . . ?
C26 C25 C27 113.2(3) . . ?
O1 C25 H25 109.6 . . ?
C26 C25 H25 109.6 . . ?
C27 C25 H25 109.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.6 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.4 . . ?
C25 C27 H27B 109.4 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C28 C33 126.7(2) . . ?
O1 C28 C29 112.3(2) . . ?
C33 C28 C29 121.0(3) . . ?
C30 C29 C28 118.6(3) . . ?
C30 C29 C2 122.6(3) . . ?
C28 C29 C2 118.7(3) . . ?
C29 C30 C31 121.7(3) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
C30 C31 C32 117.8(3) . . ?
C30 C31 C34 122.5(3) . . ?
C32 C31 C34 119.7(3) . . ?
C33 C32 C31 122.0(3) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C28 C33 C32 118.8(3) . . ?
C28 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C35 C34 C31 125.4(3) . . ?
C35 C34 H34 117.3 . . ?
C31 C34 H34 117.3 . . ?
C34 C35 C36 123.7(3) . . ?
C34 C35 H35 118.2 . . ?
C36 C35 H35 118.2 . . ?
O2 C36 N3 103.0(2) . . ?
O2 C36 C35 111.5(2) . . ?
N3 C36 C35 111.5(3) . . ?
O2 C36 C37 109.3(2) . . ?
N3 C36 C37 106.2(2) . . ?
C35 C36 C37 114.6(3) . . ?
C42 C37 C39 109.0(3) . . ?
C42 C37 C38 114.3(3) . . ?
C39 C37 C38 110.0(3) . . ?
C42 C37 C36 100.0(2) . . ?
C39 C37 C36 110.9(3) . . ?
C38 C37 C36 112.3(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.4 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O2 C40 C41 106.0(2) . . ?
O2 C40 H40A 110.5 . . ?
C41 C40 H40A 110.5 . . ?
O2 C40 H40B 110.5 . . ?
C41 C40 H40B 110.5 . . ?
H40A C40 H40B 108.7 . . ?
N3 C41 C40 103.7(3) . . ?
N3 C41 H41A 111.0 . . ?
C40 C41 H41A 111.0 . . ?
N3 C41 H41B 111.0 . . ?
C40 C41 H41B 111.0 . . ?
H41A C41 H41B 109.0 . . ?
C47 C42 C43 121.4(3) . . ?
C47 C42 C37 129.3(3) . . ?
C43 C42 C37 109.3(3) . . ?
C44 C43 C42 121.5(3) . . ?
C44 C43 N3 126.4(3) . . ?
C42 C43 N3 112.1(3) . . ?
C43 C44 C45 117.0(3) . . ?
C43 C44 H44 121.5 . . ?
C45 C44 H44 121.5 . . ?
C46 C45 C44 121.1(3) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C47 122.2(3) . . ?
C45 C46 Cl3 120.0(2) . . ?
C47 C46 Cl3 117.8(3) . . ?
C46 C47 C42 116.8(3) . . ?
C46 C47 H47 121.6 . . ?
C42 C47 H47 121.6 . . ?
C53 C48 C49 121.8(3) . . ?
C53 C48 N4 118.8(3) . . ?
C49 C48 N4 119.0(3) . . ?
C50 C49 C48 118.0(3) . . ?
C50 C49 C54 119.8(3) . . ?
C48 C49 C54 122.1(3) . . ?
C49 C50 C51 121.5(3) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 H50 119.2 . . ?
C50 C51 C52 119.2(3) . . ?
C50 C51 C56 120.4(3) . . ?
C52 C51 C56 120.4(3) . . ?
C51 C52 C53 121.6(3) . . ?
C51 C52 H52 119.2 . . ?
C53 C52 H52 119.2 . . ?
C52 C53 C48 117.5(3) . . ?
C52 C53 C55 118.7(3) . . ?
C48 C53 C55 123.5(3) . . ?
C49 C54 H54A 109.4 . . ?
C49 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C49 C54 H54C 109.4 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.4 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.4 . . ?
H56A C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C62 122.7(3) . . ?
C58 C57 N5 118.8(3) . . ?
C62 C57 N5 118.4(3) . . ?
C59 C58 C57 118.0(3) . . ?
C59 C58 C63 120.8(3) . . ?
C57 C58 C63 121.3(3) . . ?
C60 C59 C58 121.3(3) . . ?
C60 C59 H59 119.3 . . ?
C58 C59 H59 119.3 . . ?
C61 C60 C59 118.8(3) . . ?
C61 C60 C65 121.0(3) . . ?
C59 C60 C65 120.2(3) . . ?
C60 C61 C62 122.1(3) . . ?
C60 C61 H61 118.9 . . ?
C62 C61 H61 118.9 . . ?
C61 C62 C57 117.1(3) . . ?
C61 C62 C64 121.4(3) . . ?
C57 C62 C64 121.5(3) . . ?
C58 C63 H63A 109.4 . . ?
C58 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C58 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.4 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C60 C65 H65A 109.5 . . ?
C60 C65 H65B 109.4 . . ?
H65A C65 H65B 109.5 . . ?
C60 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N5 C66 C67 103.7(2) . . ?
N5 C66 H66A 111.0 . . ?
C67 C66 H66A 111.0 . . ?
N5 C66 H66B 111.0 . . ?
C67 C66 H66B 111.0 . . ?
H66A C66 H66B 109.0 . . ?
N4 C67 C66 101.7(2) . . ?
N4 C67 H67A 111.4 . . ?
C66 C67 H67A 111.4 . . ?
N4 C67 H67B 111.4 . . ?
C66 C67 H67B 111.4 . . ?
H67A C67 H67B 109.3 . . ?
O3 C68 C69 109.0(2) . . ?
O3 C68 C70 106.4(2) . . ?
C69 C68 C70 112.4(3) . . ?
O3 C68 H68 109.7 . . ?
C69 C68 H68 109.7 . . ?
C70 C68 H68 109.7 . . ?
C68 C69 H69A 109.4 . . ?
C68 C69 H69B 109.4 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.6 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.6 . . ?
C68 C70 H70B 109.4 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 O3 126.4(3) . . ?
C72 C71 C76 120.9(3) . . ?
O3 C71 C76 112.7(2) . . ?
C71 C72 C73 118.9(3) . . ?
C71 C72 H72 120.6 . . ?
C73 C72 H72 120.6 . . ?
C74 C73 C72 122.5(3) . . ?
C74 C73 H73 118.8 . . ?
C72 C73 H73 118.8 . . ?
C75 C74 C73 117.3(3) . . ?
C75 C74 C77 123.2(3) . . ?
C73 C74 C77 119.5(3) . . ?
C74 C75 C76 121.7(3) . . ?
C74 C75 H75 119.1 . . ?
C76 C75 H75 119.1 . . ?
C71 C76 C75 118.7(3) . . ?
C71 C76 C4 118.0(3) . . ?
C75 C76 C4 123.2(3) . . ?
C78 C77 C74 126.3(3) . . ?
C78 C77 H77 116.9 . . ?
C74 C77 H77 116.9 . . ?
C77 C78 C79 124.0(3) . . ?
C77 C78 H78 118.0 . . ?
C79 C78 H78 118.0 . . ?
O4 C79 N6 103.1(2) . . ?
O4 C79 C78 111.4(2) . . ?
N6 C79 C78 111.8(3) . . ?
O4 C79 C82 109.0(2) . . ?
N6 C79 C82 106.0(2) . . ?
C78 C79 C82 114.8(3) . . ?
O4 C80 C81 106.2(3) . . ?
O4 C80 H80A 110.5 . . ?
C81 C80 H80A 110.5 . . ?
O4 C80 H80B 110.5 . . ?
C81 C80 H80B 110.5 . . ?
H80A C80 H80B 108.7 . . ?
N6 C81 C80 103.4(3) . . ?
N6 C81 H81A 111.1 . . ?
C80 C81 H81A 111.1 . . ?
N6 C81 H81B 111.1 . . ?
C80 C81 H81B 111.1 . . ?
H81A C81 H81B 109.1 . . ?
C85 C82 C83 114.5(3) . . ?
C85 C82 C84 109.1(2) . . ?
C83 C82 C84 109.5(3) . . ?
C85 C82 C79 99.4(2) . . ?
C83 C82 C79 113.2(3) . . ?
C84 C82 C79 110.7(3) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.4 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 C90 120.4(3) . . ?
C86 C85 C82 129.7(3) . . ?
C90 C85 C82 109.8(3) . . ?
C87 C86 C85 117.2(3) . . ?
C87 C86 H86 121.4 . . ?
C85 C86 H86 121.4 . . ?
C88 C87 C86 122.7(3) . . ?
C88 C87 Cl10 118.6(2) . . ?
C86 C87 Cl10 118.7(3) . . ?
C87 C88 C89 120.2(3) . . ?
C87 C88 H88 119.9 . . ?
C89 C88 H88 119.9 . . ?
C88 C89 C90 117.7(3) . . ?
C88 C89 H89 121.2 . . ?
C90 C89 H89 121.2 . . ?
C89 C90 C85 121.9(3) . . ?
C89 C90 N6 127.0(3) . . ?
C85 C90 N6 111.1(3) . . ?
Cl12 C93 Cl11 111.7(2) . . ?
Cl12 C93 H93A 109.3 . . ?
Cl11 C93 H93A 109.3 . . ?
Cl12 C93 H93B 109.3 . . ?
Cl11 C93 H93B 109.3 . . ?
H93A C93 H93B 107.9 . . ?
Cl13 C94 Cl14 111.6(2) . . ?
Cl13 C94 H94A 109.3 . . ?
Cl14 C94 H94A 109.3 . . ?
Cl13 C94 H94B 109.3 . . ?
Cl14 C94 H94B 109.3 . . ?
H94A C94 H94B 108.0 . . ?
Cl16 C95 Cl15 113.3(2) . . ?
Cl16 C95 H95A 108.9 . . ?
Cl15 C95 H95A 108.9 . . ?
Cl16 C95 H95B 108.9 . . ?
Cl15 C95 H95B 108.9 . . ?
H95A C95 H95B 107.7 . . ?
Cl17 C96 Cl18 111.2(2) . . ?
Cl17 C96 H96A 109.4 . . ?
Cl18 C96 H96A 109.4 . . ?
Cl17 C96 H96B 109.4 . . ?
Cl18 C96 H96B 109.4 . . ?
H96A C96 H96B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N2 C1 N1 -173.9(3) . . . . ?
C24 N2 C1 N1 -2.7(4) . . . . ?
C5 N2 C1 Ru1 6.2(5) . . . . ?
C24 N2 C1 Ru1 177.4(3) . . . . ?
C14 N1 C1 N2 -171.5(3) . . . . ?
C23 N1 C1 N2 -3.9(4) . . . . ?
C14 N1 C1 Ru1 8.5(4) . . . . ?
C23 N1 C1 Ru1 176.1(2) . . . . ?
C1 Ru1 C2 C29 -166.3(2) . . . . ?
O1 Ru1 C2 C29 12.1(2) . . . . ?
Cl1 Ru1 C2 C29 96.8(2) . . . . ?
Cl2 Ru1 C2 C29 -71.3(2) . . . . ?
C57 N5 C3 N4 -173.6(3) . . . . ?
C66 N5 C3 N4 -2.9(4) . . . . ?
C57 N5 C3 Ru2 7.9(5) . . . . ?
C66 N5 C3 Ru2 178.6(3) . . . . ?
C48 N4 C3 N5 -174.9(3) . . . . ?
C67 N4 C3 N5 -2.1(4) . . . . ?
C48 N4 C3 Ru2 3.8(4) . . . . ?
C67 N4 C3 Ru2 176.6(2) . . . . ?
C3 Ru2 C4 C76 -169.7(2) . . . . ?
O3 Ru2 C4 C76 9.4(2) . . . . ?
Cl5 Ru2 C4 C76 95.1(2) . . . . ?
Cl4 Ru2 C4 C76 -74.1(2) . . . . ?
C1 N2 C5 C10 85.3(4) . . . . ?
C24 N2 C5 C10 -85.4(4) . . . . ?
C1 N2 C5 C6 -95.8(4) . . . . ?
C24 N2 C5 C6 93.5(4) . . . . ?
C10 C5 C6 C7 -2.1(4) . . . . ?
N2 C5 C6 C7 179.1(3) . . . . ?
C10 C5 C6 C11 178.4(3) . . . . ?
N2 C5 C6 C11 -0.4(4) . . . . ?
C5 C6 C7 C8 0.9(4) . . . . ?
C11 C6 C7 C8 -179.6(3) . . . . ?
C6 C7 C8 C9 0.5(4) . . . . ?
C6 C7 C8 C12 179.3(3) . . . . ?
C7 C8 C9 C10 -0.8(5) . . . . ?
C12 C8 C9 C10 -179.6(3) . . . . ?
C6 C5 C10 C9 1.7(4) . . . . ?
N2 C5 C10 C9 -179.4(3) . . . . ?
C6 C5 C10 C13 -179.3(3) . . . . ?
N2 C5 C10 C13 -0.4(4) . . . . ?
C8 C9 C10 C5 -0.3(4) . . . . ?
C8 C9 C10 C13 -179.2(3) . . . . ?
C1 N1 C14 C15 81.7(4) . . . . ?
C23 N1 C14 C15 -85.2(4) . . . . ?
C1 N1 C14 C19 -104.0(3) . . . . ?
C23 N1 C14 C19 89.2(3) . . . . ?
C19 C14 C15 C16 7.1(4) . . . . ?
N1 C14 C15 C16 -178.7(3) . . . . ?
C19 C14 C15 C20 -167.1(3) . . . . ?
N1 C14 C15 C20 7.1(4) . . . . ?
C14 C15 C16 C17 -3.0(5) . . . . ?
C20 C15 C16 C17 171.4(3) . . . . ?
C15 C16 C17 C18 -2.2(5) . . . . ?
C15 C16 C17 C22 178.4(3) . . . . ?
C16 C17 C18 C19 3.5(5) . . . . ?
C22 C17 C18 C19 -177.2(3) . . . . ?
C17 C18 C19 C14 0.5(4) . . . . ?
C17 C18 C19 C21 -176.4(3) . . . . ?
C15 C14 C19 C18 -6.0(4) . . . . ?
N1 C14 C19 C18 179.9(3) . . . . ?
C15 C14 C19 C21 170.8(3) . . . . ?
N1 C14 C19 C21 -3.3(4) . . . . ?
C1 N1 C23 C24 8.3(4) . . . . ?
C14 N1 C23 C24 176.6(3) . . . . ?
C1 N2 C24 C23 7.7(4) . . . . ?
C5 N2 C24 C23 179.6(3) . . . . ?
N1 C23 C24 N2 -8.8(4) . . . . ?
C28 O1 C25 C26 -161.8(3) . . . . ?
Ru1 O1 C25 C26 7.1(3) . . . . ?
C28 O1 C25 C27 76.1(3) . . . . ?
Ru1 O1 C25 C27 -115.0(2) . . . . ?
C25 O1 C28 C33 1.0(4) . . . . ?
Ru1 O1 C28 C33 -169.8(3) . . . . ?
C25 O1 C28 C29 -178.8(2) . . . . ?
Ru1 O1 C28 C29 10.4(3) . . . . ?
O1 C28 C29 C30 -179.5(3) . . . . ?
C33 C28 C29 C30 0.7(4) . . . . ?
O1 C28 C29 C2 -1.7(4) . . . . ?
C33 C28 C29 C2 178.5(3) . . . . ?
Ru1 C2 C29 C30 167.0(2) . . . . ?
Ru1 C2 C29 C28 -10.7(4) . . . . ?
C28 C29 C30 C31 -0.1(4) . . . . ?
C2 C29 C30 C31 -177.7(3) . . . . ?
C29 C30 C31 C32 -0.9(5) . . . . ?
C29 C30 C31 C34 -178.9(3) . . . . ?
C30 C31 C32 C33 1.2(5) . . . . ?
C34 C31 C32 C33 179.2(3) . . . . ?
O1 C28 C33 C32 179.8(3) . . . . ?
C29 C28 C33 C32 -0.5(5) . . . . ?
C31 C32 C33 C28 -0.5(5) . . . . ?
C30 C31 C34 C35 -16.3(5) . . . . ?
C32 C31 C34 C35 165.8(3) . . . . ?
C31 C34 C35 C36 173.7(3) . . . . ?
C40 O2 C36 N3 -34.7(3) . . . . ?
C40 O2 C36 C35 85.0(3) . . . . ?
C40 O2 C36 C37 -147.3(2) . . . . ?
C43 N3 C36 O2 -86.4(3) . . . . ?
C41 N3 C36 O2 38.4(3) . . . . ?
C43 N3 C36 C35 153.9(2) . . . . ?
C41 N3 C36 C35 -81.3(3) . . . . ?
C43 N3 C36 C37 28.5(3) . . . . ?
C41 N3 C36 C37 153.3(2) . . . . ?
C34 C35 C36 O2 21.7(4) . . . . ?
C34 C35 C36 N3 136.2(3) . . . . ?
C34 C35 C36 C37 -103.2(4) . . . . ?
O2 C36 C37 C42 82.6(3) . . . . ?
N3 C36 C37 C42 -27.8(3) . . . . ?
C35 C36 C37 C42 -151.4(3) . . . . ?
O2 C36 C37 C39 -162.4(2) . . . . ?
N3 C36 C37 C39 87.1(3) . . . . ?
C35 C36 C37 C39 -36.4(3) . . . . ?
O2 C36 C37 C38 -38.9(3) . . . . ?
N3 C36 C37 C38 -149.4(3) . . . . ?
C35 C36 C37 C38 87.1(3) . . . . ?
C36 O2 C40 C41 18.0(3) . . . . ?
C43 N3 C41 C40 88.4(3) . . . . ?
C36 N3 C41 C40 -27.0(3) . . . . ?
O2 C40 C41 N3 5.8(3) . . . . ?
C39 C37 C42 C47 79.3(4) . . . . ?
C38 C37 C42 C47 -44.2(5) . . . . ?
C36 C37 C42 C47 -164.4(3) . . . . ?
C39 C37 C42 C43 -99.1(3) . . . . ?
C38 C37 C42 C43 137.3(3) . . . . ?
C36 C37 C42 C43 17.2(3) . . . . ?
C47 C42 C43 C44 -1.2(4) . . . . ?
C37 C42 C43 C44 177.4(3) . . . . ?
C47 C42 C43 N3 -178.8(3) . . . . ?
C37 C42 C43 N3 -0.2(3) . . . . ?
C41 N3 C43 C44 48.1(4) . . . . ?
C36 N3 C43 C44 164.4(3) . . . . ?
C41 N3 C43 C42 -134.4(3) . . . . ?
C36 N3 C43 C42 -18.1(3) . . . . ?
C42 C43 C44 C45 0.3(4) . . . . ?
N3 C43 C44 C45 177.7(3) . . . . ?
C43 C44 C45 C46 0.2(4) . . . . ?
C44 C45 C46 C47 0.2(5) . . . . ?
C44 C45 C46 Cl3 179.4(2) . . . . ?
C45 C46 C47 C42 -0.9(5) . . . . ?
Cl3 C46 C47 C42 179.8(2) . . . . ?
C43 C42 C47 C46 1.4(4) . . . . ?
C37 C42 C47 C46 -176.9(3) . . . . ?
C3 N4 C48 C53 86.3(4) . . . . ?
C67 N4 C48 C53 -86.2(4) . . . . ?
C3 N4 C48 C49 -100.4(4) . . . . ?
C67 N4 C48 C49 87.1(4) . . . . ?
C53 C48 C49 C50 -5.7(4) . . . . ?
N4 C48 C49 C50 -178.7(3) . . . . ?
C53 C48 C49 C54 170.5(3) . . . . ?
N4 C48 C49 C54 -2.5(4) . . . . ?
C48 C49 C50 C51 0.5(5) . . . . ?
C54 C49 C50 C51 -175.8(3) . . . . ?
C49 C50 C51 C52 3.1(5) . . . . ?
C49 C50 C51 C56 -177.5(3) . . . . ?
C50 C51 C52 C53 -1.6(5) . . . . ?
C56 C51 C52 C53 179.0(3) . . . . ?
C51 C52 C53 C48 -3.3(5) . . . . ?
C51 C52 C53 C55 170.6(3) . . . . ?
C49 C48 C53 C52 7.0(4) . . . . ?
N4 C48 C53 C52 -179.9(3) . . . . ?
C49 C48 C53 C55 -166.6(3) . . . . ?
N4 C48 C53 C55 6.4(4) . . . . ?
C3 N5 C57 C58 81.4(4) . . . . ?
C66 N5 C57 C58 -88.9(4) . . . . ?
C3 N5 C57 C62 -101.9(4) . . . . ?
C66 N5 C57 C62 87.8(4) . . . . ?
C62 C57 C58 C59 -0.3(5) . . . . ?
N5 C57 C58 C59 176.3(3) . . . . ?
C62 C57 C58 C63 179.4(3) . . . . ?
N5 C57 C58 C63 -4.1(4) . . . . ?
C57 C58 C59 C60 -0.3(5) . . . . ?
C63 C58 C59 C60 -180.0(3) . . . . ?
C58 C59 C60 C61 0.4(5) . . . . ?
C58 C59 C60 C65 -178.1(3) . . . . ?
C59 C60 C61 C62 0.2(6) . . . . ?
C65 C60 C61 C62 178.7(4) . . . . ?
C60 C61 C62 C57 -0.7(6) . . . . ?
C60 C61 C62 C64 179.8(4) . . . . ?
C58 C57 C62 C61 0.8(5) . . . . ?
N5 C57 C62 C61 -175.8(3) . . . . ?
C58 C57 C62 C64 -179.8(3) . . . . ?
N5 C57 C62 C64 3.6(5) . . . . ?
C3 N5 C66 C67 6.4(4) . . . . ?
C57 N5 C66 C67 178.1(3) . . . . ?
C3 N4 C67 C66 5.8(4) . . . . ?
C48 N4 C67 C66 179.2(3) . . . . ?
N5 C66 C67 N4 -6.7(4) . . . . ?
C71 O3 C68 C69 77.5(3) . . . . ?
Ru2 O3 C68 C69 -114.0(2) . . . . ?
C71 O3 C68 C70 -161.1(3) . . . . ?
Ru2 O3 C68 C70 7.4(3) . . . . ?
C68 O3 C71 C72 -0.9(4) . . . . ?
Ru2 O3 C71 C72 -171.3(3) . . . . ?
C68 O3 C71 C76 179.7(2) . . . . ?
Ru2 O3 C71 C76 9.4(3) . . . . ?
O3 C71 C72 C73 -179.1(3) . . . . ?
C76 C71 C72 C73 0.2(5) . . . . ?
C71 C72 C73 C74 -0.8(5) . . . . ?
C72 C73 C74 C75 1.0(5) . . . . ?
C72 C73 C74 C77 -178.7(3) . . . . ?
C73 C74 C75 C76 -0.6(5) . . . . ?
C77 C74 C75 C76 179.2(3) . . . . ?
C72 C71 C76 C75 0.2(5) . . . . ?
O3 C71 C76 C75 179.5(3) . . . . ?
C72 C71 C76 C4 177.9(3) . . . . ?
O3 C71 C76 C4 -2.7(4) . . . . ?
C74 C75 C76 C71 0.0(5) . . . . ?
C74 C75 C76 C4 -177.6(3) . . . . ?
Ru2 C4 C76 C71 -7.4(4) . . . . ?
Ru2 C4 C76 C75 170.2(2) . . . . ?
C75 C74 C77 C78 -16.8(5) . . . . ?
C73 C74 C77 C78 162.9(3) . . . . ?
C74 C77 C78 C79 176.1(3) . . . . ?
C80 O4 C79 N6 -35.7(3) . . . . ?
C80 O4 C79 C78 84.4(3) . . . . ?
C80 O4 C79 C82 -148.0(2) . . . . ?
C90 N6 C79 O4 -86.3(3) . . . . ?
C81 N6 C79 O4 37.7(3) . . . . ?
C90 N6 C79 C78 153.9(3) . . . . ?
C81 N6 C79 C78 -82.1(3) . . . . ?
C90 N6 C79 C82 28.1(3) . . . . ?
C81 N6 C79 C82 152.1(2) . . . . ?
C77 C78 C79 O4 21.9(5) . . . . ?
C77 C78 C79 N6 136.7(3) . . . . ?
C77 C78 C79 C82 -102.5(4) . . . . ?
C79 O4 C80 C81 20.0(3) . . . . ?
C90 N6 C81 C80 91.1(3) . . . . ?
C79 N6 C81 C80 -25.1(3) . . . . ?
O4 C80 C81 N6 3.6(3) . . . . ?
O4 C79 C82 C85 82.3(3) . . . . ?
N6 C79 C82 C85 -28.0(3) . . . . ?
C78 C79 C82 C85 -151.9(3) . . . . ?
O4 C79 C82 C83 -39.6(3) . . . . ?
N6 C79 C82 C83 -150.0(3) . . . . ?
C78 C79 C82 C83 86.1(3) . . . . ?
O4 C79 C82 C84 -163.0(2) . . . . ?
N6 C79 C82 C84 86.6(3) . . . . ?
C78 C79 C82 C84 -37.3(4) . . . . ?
C83 C82 C85 C86 -43.6(4) . . . . ?
C84 C82 C85 C86 79.5(4) . . . . ?
C79 C82 C85 C86 -164.6(3) . . . . ?
C83 C82 C85 C90 139.6(3) . . . . ?
C84 C82 C85 C90 -97.3(3) . . . . ?
C79 C82 C85 C90 18.6(3) . . . . ?
C90 C85 C86 C87 0.6(4) . . . . ?
C82 C85 C86 C87 -175.9(3) . . . . ?
C85 C86 C87 C88 -0.1(5) . . . . ?
C85 C86 C87 Cl10 -178.5(2) . . . . ?
C86 C87 C88 C89 0.0(5) . . . . ?
Cl10 C87 C88 C89 178.3(2) . . . . ?
C87 C88 C89 C90 -0.3(4) . . . . ?
C88 C89 C90 C85 0.8(4) . . . . ?
C88 C89 C90 N6 179.0(3) . . . . ?
C86 C85 C90 C89 -1.0(4) . . . . ?
C82 C85 C90 C89 176.1(3) . . . . ?
C86 C85 C90 N6 -179.4(3) . . . . ?
C82 C85 C90 N6 -2.2(3) . . . . ?
C79 N6 C90 C89 165.2(3) . . . . ?
C81 N6 C90 C89 48.8(4) . . . . ?
C79 N6 C90 C85 -16.5(3) . . . . ?
C81 N6 C90 C85 -133.0(3) . . . . ?

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
C96 H96A Cl4 0.99 2.79 3.614(4) 141.0 2_666
C95 H95B N6 0.99 2.43 3.278(5) 143.4 .
C94 H94B Cl3 0.99 2.88 3.646(4) 134.9 1_565
C93 H93B Cl9 0.99 2.88 3.737(5) 144.9 2_666
C89 H89 Cl1 0.95 2.87 3.619(3) 137.0 2_666
C81 H81A Cl1 0.99 2.90 3.892(4) 176.1 2_666
C70 H70C Cl4 0.98 2.85 3.619(3) 136.0 .
C68 H68 Cl4 1.00 2.66 3.552(3) 148.1 2_575
C44 H44 Cl5 0.95 2.93 3.688(3) 137.9 2_566
C41 H41A Cl5 0.99 2.89 3.879(3) 172.9 2_566
C26 H26C Cl2 0.98 2.90 3.693(3) 138.4 .
C26 H26B Cl7' 0.98 2.97 3.932(4) 166.3 2_667
C25 H25 Cl2 1.00 2.72 3.601(3) 147.7 2_667
C23 H23B Cl5 0.99 2.94 3.912(4) 168.2 2_576
C92' H92C N3 0.99 2.50 3.16(2) 124.2 .
C92 H92A N3 0.99 2.37 3.347(7) 168.1 .
C91' H91D Cl2 0.99 2.71 3.550(15) 142.6 .
C91 H91A Cl2 0.99 2.75 3.496(14) 132.2 .

_refine_diff_density_max         1.643
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.088

_shelxl_version_number           2013-2

