# Electronic Supplementary Material (ESI) for Photochemical & Photobiological Sciences.
# This journal is © The Royal Society of Chemistry and Owner Societies 2016

####################################################################### 
# 
# 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_cis
_database_code_depnum_ccdc_archive 'CCDC 1055811'
_audit_update_record             
;
2016-03-18 deposited with the CCDC.
2016-10-11 downloaded from the CCDC.
;

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H19 Cl2 N4 O Ru,F6 P, 1.5(C2 H3 N)'
_chemical_formula_sum            'C31 H23.50 Cl2 F6 N5.50 O P Ru'
_chemical_formula_weight         805.99
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2084(6)
_cell_length_b                   11.3660(9)
_cell_length_c                   20.0517(16)
_cell_angle_alpha                74.296(3)
_cell_angle_beta                 80.187(3)
_cell_angle_gamma                87.543(3)
_cell_volume                     1558.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5483
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      23.77
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             806
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.6814
_exptl_absorpt_correction_T_max  0.7449

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_number            83654
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             7145
_reflns_number_gt                5950
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       APEX2
_computing_cell_refinement       'APEX2 and SAINT'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0401P)²+2.5562P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7145
_refine_ls_number_parameters     444
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0944
_refine_ls_wR_factor_gt          0.0874
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.091

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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 0.006 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.2043(4) -0.0209(3) 0.42641(16) 0.0290(7) Uani 1 1 d . . .
H1 H 0.2349 -0.0293 0.4717 0.035 Uiso 1 1 calc R . .
C2 C 0.1144(5) -0.1156(3) 0.41414(17) 0.0350(8) Uani 1 1 d . . .
H2 H 0.0815 -0.1879 0.4508 0.042 Uiso 1 1 calc R . .
C3 C 0.0726(5) -0.1043(3) 0.34809(17) 0.0333(7) Uani 1 1 d . . .
H3 H 0.0102 -0.1688 0.3389 0.04 Uiso 1 1 calc R . .
C4 C 0.1222(4) 0.0018(3) 0.29507(16) 0.0272(6) Uani 1 1 d . . .
H4 H 0.0961 0.0102 0.2491 0.033 Uiso 1 1 calc R . .
C5 C 0.2099(4) 0.0946(3) 0.30999(14) 0.0213(6) Uani 1 1 d . . .
C6 C 0.2602(4) 0.2147(2) 0.25863(14) 0.0181(5) Uani 1 1 d . . .
C7 C 0.2337(4) 0.2497(3) 0.18977(14) 0.0188(5) Uani 1 1 d . . .
H7 H 0.1821 0.1934 0.1704 0.023 Uiso 1 1 calc R . .
C8 C 0.2829(4) 0.3690(2) 0.14765(14) 0.0174(5) Uani 1 1 d . . .
C9 C 0.3508(4) 0.4499(2) 0.17976(14) 0.0176(5) Uani 1 1 d . . .
H9 H 0.3822 0.5316 0.1535 0.021 Uiso 1 1 calc R . .
C10 C 0.3722(4) 0.4110(2) 0.24957(14) 0.0179(5) Uani 1 1 d . . .
C11 C 0.4314(4) 0.4856(3) 0.29232(14) 0.0205(6) Uani 1 1 d . . .
C12 C 0.4609(4) 0.6112(3) 0.26846(16) 0.0236(6) Uani 1 1 d . . .
H12 H 0.4468 0.6542 0.2219 0.028 Uiso 1 1 calc R . .
C13 C 0.5111(5) 0.6727(3) 0.31359(16) 0.0291(7) Uani 1 1 d . . .
H13 H 0.5306 0.7587 0.2984 0.035 Uiso 1 1 calc R . .
C14 C 0.5327(5) 0.6084(3) 0.38081(17) 0.0334(7) Uani 1 1 d . . .
H14 H 0.5693 0.6495 0.412 0.04 Uiso 1 1 calc R . .
C15 C 0.5006(5) 0.4837(3) 0.40244(16) 0.0295(7) Uani 1 1 d . . .
H15 H 0.515 0.4398 0.4488 0.035 Uiso 1 1 calc R . .
C16 C 0.2075(4) 0.3215(3) 0.04051(14) 0.0200(6) Uani 1 1 d . . .
H16 H 0.1904 0.2381 0.0661 0.024 Uiso 1 1 calc R . .
C17 C 0.1824(4) 0.3584(3) -0.02885(15) 0.0200(6) Uani 1 1 d . . .
C18 C 0.1192(4) 0.2834(3) -0.07264(15) 0.0238(6) Uani 1 1 d . . .
H18A H -0.0064 0.2467 -0.0515 0.029 Uiso 1 1 calc R . .
H18B H 0.2103 0.2177 -0.0783 0.029 Uiso 1 1 calc R . .
C19 C 0.1129(4) 0.3774(3) -0.14207(15) 0.0216(6) Uani 1 1 d . . .
C20 C 0.0625(4) 0.3628(3) -0.20234(15) 0.0245(6) Uani 1 1 d . . .
H20 H 0.0254 0.2849 -0.2046 0.029 Uiso 1 1 calc R . .
C21 C 0.0668(4) 0.4639(3) -0.26005(15) 0.0239(6) Uani 1 1 d . . .
H21 H 0.0323 0.4547 -0.302 0.029 Uiso 1 1 calc R . .
C22 C 0.1208(4) 0.5785(3) -0.25740(15) 0.0223(6) Uani 1 1 d . . .
H22 H 0.1229 0.6464 -0.2975 0.027 Uiso 1 1 calc R . .
C23 C 0.1718(4) 0.5942(3) -0.19616(15) 0.0213(6) Uani 1 1 d . . .
H23 H 0.2084 0.6722 -0.1938 0.026 Uiso 1 1 calc R . .
C24 C 0.1676(4) 0.4915(3) -0.13821(14) 0.0188(5) Uani 1 1 d . . .
C25 C 0.2076(4) 0.4806(2) -0.06738(14) 0.0189(5) Uani 1 1 d . . .
C26 C 0.2584(4) 0.5668(2) -0.03645(14) 0.0197(6) Uani 1 1 d . . .
H26 H 0.276 0.6499 -0.0625 0.024 Uiso 1 1 calc R . .
C27 C 0.2830(4) 0.5294(2) 0.03330(14) 0.0192(5) Uani 1 1 d . . .
H27 H 0.3176 0.5882 0.0548 0.023 Uiso 1 1 calc R . .
C28 C 0.2580(4) 0.4068(2) 0.07308(14) 0.0169(5) Uani 1 1 d . . .
C29 C 0.3381(4) 0.8596(3) 0.08450(16) 0.0275(7) Uani 1 1 d . . .
C30 C 0.2733(5) 0.9847(3) 0.0610(2) 0.0401(8) Uani 1 1 d . . .
H30A H 0.3592 1.0405 0.0704 0.06 Uiso 1 1 calc R . .
H30B H 0.1464 0.9926 0.0862 0.06 Uiso 1 1 calc R . .
H30C H 0.2706 1.0052 0.0104 0.06 Uiso 1 1 calc R . .
N1 N 0.6007(3) 0.1792(2) 0.37093(12) 0.0202(5) Uani 1 1 d . . .
N2 N 0.2498(3) 0.0832(2) 0.37576(12) 0.0228(5) Uani 1 1 d . . .
N3 N 0.3327(3) 0.2941(2) 0.28581(12) 0.0184(5) Uani 1 1 d . . .
N4 N 0.4497(3) 0.4234(2) 0.35953(12) 0.0228(5) Uani 1 1 d . . .
N5 N 0.3899(4) 0.7626(2) 0.10263(15) 0.0348(6) Uani 1 1 d . . .
O1 O 0.7408(3) 0.1309(2) 0.36953(12) 0.0322(5) Uani 1 1 d . . .
Cl1 Cl 0.06449(11) 0.30350(8) 0.41340(4) 0.03234(18) Uani 1 1 d . . .
Cl2 Cl 0.39247(11) 0.18123(7) 0.50766(4) 0.02864(17) Uani 1 1 d . . .
Ru1 Ru 0.37232(3) 0.23911(2) 0.384871(11) 0.02042(8) Uani 1 1 d . . .
P1 P 0.69830(11) 0.03161(7) 0.17664(4) 0.02366(17) Uani 1 1 d . . .
F1 F 0.7541(3) -0.0298(2) 0.11374(13) 0.0529(6) Uani 1 1 d . . .
F2 F 0.5044(3) -0.04219(19) 0.20040(11) 0.0418(5) Uani 1 1 d . . .
F3 F 0.8925(3) 0.10691(18) 0.15343(11) 0.0379(5) Uani 1 1 d . . .
F4 F 0.6432(3) 0.0948(2) 0.23940(11) 0.0453(5) Uani 1 1 d . . .
F5 F 0.5985(3) 0.13992(17) 0.12651(11) 0.0400(5) Uani 1 1 d . . .
F6 F 0.7977(3) -0.07634(18) 0.22729(13) 0.0508(6) Uani 1 1 d . . .
N6 N 1.014(3) 0.3975(12) 0.5801(7) 0.131(4) Uani 0.5 1 d PU A -1
C31 C 0.994(5) 0.467(2) 0.5261(11) 0.131(4) Uani 0.5 1 d PU A -1
C32 C 0.948(5) 0.5593(18) 0.4585(12) 0.132(4) Uani 0.5 1 d PU A -1
H32A H 0.863 0.6223 0.4714 0.198 Uiso 0.5 1 calc PR A -1
H32B H 0.8864 0.5163 0.4319 0.198 Uiso 0.5 1 calc PR A -1
H32C H 1.0642 0.5977 0.4296 0.198 Uiso 0.5 1 calc PR A -1



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.345(4) . ?
C1 C2 1.377(5) . ?
C1 H1 0.95 . ?
C2 C3 1.379(5) . ?
C2 H2 0.95 . ?
C3 C4 1.388(4) . ?
C3 H3 0.95 . ?
C4 C5 1.377(4) . ?
C4 H4 0.95 . ?
C5 N2 1.368(4) . ?
C5 C6 1.486(4) . ?
C6 N3 1.338(4) . ?
C6 C7 1.374(4) . ?
C7 C8 1.413(4) . ?
C7 H7 0.95 . ?
C8 C9 1.403(4) . ?
C8 C28 1.480(4) . ?
C9 C10 1.382(4) . ?
C9 H9 0.95 . ?
C10 N3 1.347(3) . ?
C10 C11 1.478(4) . ?
C11 N4 1.368(4) . ?
C11 C12 1.391(4) . ?
C12 C13 1.384(4) . ?
C12 H12 0.95 . ?
C13 C14 1.380(4) . ?
C13 H13 0.95 . ?
C14 C15 1.383(5) . ?
C14 H14 0.95 . ?
C15 N4 1.339(4) . ?
C15 H15 0.95 . ?
C16 C17 1.381(4) . ?
C16 C28 1.396(4) . ?
C16 H16 0.95 . ?
C17 C25 1.397(4) . ?
C17 C18 1.510(4) . ?
C18 C19 1.514(4) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C20 1.372(4) . ?
C19 C24 1.398(4) . ?
C20 C21 1.390(4) . ?
C20 H20 0.95 . ?
C21 C22 1.392(4) . ?
C21 H21 0.95 . ?
C22 C23 1.398(4) . ?
C22 H22 0.95 . ?
C23 C24 1.404(4) . ?
C23 H23 0.95 . ?
C24 C25 1.469(4) . ?
C25 C26 1.384(4) . ?
C26 C27 1.387(4) . ?
C26 H26 0.95 . ?
C27 C28 1.408(4) . ?
C27 H27 0.95 . ?
C29 N5 1.133(4) . ?
C29 C30 1.455(4) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
N1 O1 1.128(3) . ?
N1 Ru1 1.761(3) . ?
N2 Ru1 2.078(2) . ?
N3 Ru1 1.981(2) . ?
N4 Ru1 2.094(2) . ?
Cl1 Ru1 2.3327(8) . ?
Cl2 Ru1 2.3985(7) . ?
P1 F1 1.587(2) . ?
P1 F2 1.5940(19) . ?
P1 F5 1.595(2) . ?
P1 F6 1.596(2) . ?
P1 F4 1.597(2) . ?
P1 F3 1.6043(19) . ?
N6 C31 1.18(2) . ?
C31 C32 1.55(2) . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?

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
N2 C1 C2 121.5(3) . . ?
N2 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C1 C2 C3 119.3(3) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N2 C5 C4 121.0(3) . . ?
N2 C5 C6 115.1(2) . . ?
C4 C5 C6 123.8(3) . . ?
N3 C6 C7 119.7(2) . . ?
N3 C6 C5 113.6(2) . . ?
C7 C6 C5 126.6(3) . . ?
C6 C7 C8 120.3(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 117.5(2) . . ?
C9 C8 C28 121.9(2) . . ?
C7 C8 C28 120.7(2) . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 120 . . ?
C8 C9 H9 120 . . ?
N3 C10 C9 119.6(2) . . ?
N3 C10 C11 113.4(2) . . ?
C9 C10 C11 127.0(2) . . ?
N4 C11 C12 120.8(3) . . ?
N4 C11 C10 115.4(2) . . ?
C12 C11 C10 123.8(2) . . ?
C13 C12 C11 119.0(3) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 119.4(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
N4 C15 C14 121.6(3) . . ?
N4 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C17 C16 C28 120.1(3) . . ?
C17 C16 H16 120 . . ?
C28 C16 H16 120 . . ?
C16 C17 C25 120.7(3) . . ?
C16 C17 C18 128.6(3) . . ?
C25 C17 C18 110.6(2) . . ?
C17 C18 C19 102.5(2) . . ?
C17 C18 H18A 111.3 . . ?
C19 C18 H18A 111.3 . . ?
C17 C18 H18B 111.3 . . ?
C19 C18 H18B 111.3 . . ?
H18A C18 H18B 109.2 . . ?
C20 C19 C24 121.0(3) . . ?
C20 C19 C18 129.2(3) . . ?
C24 C19 C18 109.7(2) . . ?
C19 C20 C21 118.8(3) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C20 C21 C22 121.1(3) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C23 120.4(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 118.0(3) . . ?
C22 C23 H23 121 . . ?
C24 C23 H23 121 . . ?
C19 C24 C23 120.6(3) . . ?
C19 C24 C25 109.1(2) . . ?
C23 C24 C25 130.3(3) . . ?
C26 C25 C17 120.3(3) . . ?
C26 C25 C24 131.6(2) . . ?
C17 C25 C24 108.0(2) . . ?
C25 C26 C27 118.7(2) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C26 C27 C28 121.8(3) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C16 C28 C27 118.3(2) . . ?
C16 C28 C8 120.7(2) . . ?
C27 C28 C8 121.0(2) . . ?
N5 C29 C30 179.5(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 N1 Ru1 171.8(2) . . ?
C1 N2 C5 119.5(3) . . ?
C1 N2 Ru1 127.4(2) . . ?
C5 N2 Ru1 113.07(18) . . ?
C6 N3 C10 122.7(2) . . ?
C6 N3 Ru1 118.41(18) . . ?
C10 N3 Ru1 118.83(18) . . ?
C15 N4 C11 119.6(3) . . ?
C15 N4 Ru1 127.2(2) . . ?
C11 N4 Ru1 113.03(18) . . ?
N1 Ru1 N3 98.46(10) . . ?
N1 Ru1 N2 92.13(10) . . ?
N3 Ru1 N2 79.72(9) . . ?
N1 Ru1 N4 97.31(10) . . ?
N3 Ru1 N4 79.25(9) . . ?
N2 Ru1 N4 158.00(9) . . ?
N1 Ru1 Cl1 174.47(8) . . ?
N3 Ru1 Cl1 86.10(7) . . ?
N2 Ru1 Cl1 85.60(7) . . ?
N4 Ru1 Cl1 86.56(7) . . ?
N1 Ru1 Cl2 86.91(7) . . ?
N3 Ru1 Cl2 174.60(7) . . ?
N2 Ru1 Cl2 100.66(7) . . ?
N4 Ru1 Cl2 99.66(7) . . ?
Cl1 Ru1 Cl2 88.56(3) . . ?
F1 P1 F2 90.46(12) . . ?
F1 P1 F5 89.60(13) . . ?
F2 P1 F5 89.68(11) . . ?
F1 P1 F6 90.83(14) . . ?
F2 P1 F6 90.29(11) . . ?
F5 P1 F6 179.57(14) . . ?
F1 P1 F4 179.37(14) . . ?
F2 P1 F4 90.04(12) . . ?
F5 P1 F4 90.02(12) . . ?
F6 P1 F4 89.55(13) . . ?
F1 P1 F3 90.26(12) . . ?
F2 P1 F3 179.26(13) . . ?
F5 P1 F3 90.20(11) . . ?
F6 P1 F3 89.82(11) . . ?
F4 P1 F3 89.24(11) . . ?
N6 C31 C32 174(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

#===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_trans
_database_code_depnum_ccdc_archive 'CCDC 1469428'
_audit_update_record             
;
2016-03-18 deposited with the CCDC.
2016-10-11 downloaded from the CCDC.
;

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H22 Cl2 N4 Ru, N O3, 0.5 O'
_chemical_formula_sum            'C30 H22 Cl2 N5 O3.50 Ru'
_chemical_formula_weight         680.5
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8118(12)
_cell_length_b                   11.8295(11)
_cell_length_c                   12.3991(14)
_cell_angle_alpha                103.956(5)
_cell_angle_beta                 108.342(5)
_cell_angle_gamma                101.033(5)
_cell_volume                     1398.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3077
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      20.41
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             686
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.7026
_exptl_absorpt_correction_T_max  0.7451

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.1263
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_number            40789
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         24.79
_diffrn_reflns_theta_full        24.79
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             4788
_reflns_number_gt                3108
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       APEX2
_computing_cell_refinement       'APEX2 and SAINT'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0487P)²+2.4613P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4788
_refine_ls_number_parameters     527
_refine_ls_number_restraints     519
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.0934
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.107

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.2517(6) 0.5419(5) 0.5001(5) 0.0330(14) Uani 1 1 d . . .
C2 C 1.3438(7) 0.4770(6) 0.5556(7) 0.0510(19) Uani 1 1 d . . .
H2A H 1.3659 0.4252 0.494 0.077 Uiso 1 1 calc R . .
H2B H 1.2991 0.4264 0.5924 0.077 Uiso 1 1 calc R . .
H2C H 1.4277 0.5362 0.6173 0.077 Uiso 1 1 calc R . .
C3 C 1.1800(6) 0.5829(5) 0.1856(6) 0.0344(15) Uani 1 1 d . . .
H3 H 1.2195 0.5399 0.2362 0.041 Uiso 1 1 calc R . .
C4 C 1.1947(6) 0.5674(5) 0.0778(6) 0.0428(17) Uani 1 1 d . . .
H4 H 1.2432 0.5136 0.0538 0.051 Uiso 1 1 calc R . .
C5 C 1.1389(6) 0.6304(5) 0.0040(6) 0.0398(16) Uani 1 1 d . . .
H5 H 1.1495 0.6213 -0.0706 0.048 Uiso 1 1 calc R . .
C6 C 1.0670(6) 0.7071(5) 0.0405(5) 0.0373(15) Uani 1 1 d . . .
H6 H 1.0279 0.751 -0.0092 0.045 Uiso 1 1 calc R . .
C7 C 1.0525(6) 0.7194(5) 0.1480(5) 0.0328(14) Uani 1 1 d . . .
C8 C 0.9736(6) 0.7946(5) 0.1923(5) 0.0314(14) Uani 1 1 d . . .
C9 C 0.9055(6) 0.8649(5) 0.1372(5) 0.0333(14) Uani 1 1 d . A .
H9 H 0.909 0.8702 0.063 0.04 Uiso 1 1 calc R . .
C11 C 0.8292(6) 0.9195(4) 0.2986(5) 0.0294(13) Uani 1 1 d . A .
H11 H 0.7792 0.9614 0.336 0.035 Uiso 1 1 calc R . .
C12 C 0.9005(6) 0.8487(4) 0.3529(5) 0.0296(14) Uani 1 1 d . . .
C13 C 0.9084(6) 0.8279(4) 0.4678(5) 0.0286(13) Uani 1 1 d . . .
C14 C 0.8411(6) 0.8734(5) 0.5385(5) 0.0334(14) Uani 1 1 d . . .
H14 H 0.7859 0.9236 0.5153 0.04 Uiso 1 1 calc R . .
C15 C 0.8544(6) 0.8456(5) 0.6430(5) 0.0399(16) Uani 1 1 d . . .
H15 H 0.808 0.8763 0.6917 0.048 Uiso 1 1 calc R . .
C16 C 0.9343(6) 0.7741(5) 0.6756(5) 0.0403(16) Uani 1 1 d . . .
H16 H 0.9442 0.7543 0.7471 0.048 Uiso 1 1 calc R . .
C17 C 1.0005(6) 0.7308(5) 0.6035(5) 0.0310(14) Uani 1 1 d . . .
H17 H 1.0569 0.6816 0.6271 0.037 Uiso 1 1 calc R . .
C10 C 0.8314(6) 0.9286(5) 0.1892(6) 0.0354(15) Uani 1 1 d D . .
C18 C 0.755(2) 1.0034(17) 0.1309(10) 0.031(2) Uani 0.784(7) 1 d PDU A 1
C19 C 0.731(2) 0.9877(13) 0.0101(10) 0.035(2) Uani 0.784(7) 1 d PDU A 1
H19 H 0.7631 0.9303 -0.0329 0.043 Uiso 0.784(7) 1 calc PR A 1
C20 C 0.6597(12) 1.0558(10) -0.0470(8) 0.036(2) Uani 0.784(7) 1 d PDU A 1
C21 C 0.6232(8) 1.0533(7) -0.1746(7) 0.044(2) Uani 0.784(7) 1 d PDU A 1
H21A H 0.5592 0.9738 -0.231 0.053 Uiso 0.784(7) 1 calc PR A 1
H21B H 0.7053 1.0699 -0.1944 0.053 Uiso 0.784(7) 1 calc PR A 1
C22 C 0.5571(9) 1.1533(7) -0.1782(9) 0.049(2) Uani 0.784(7) 1 d PDU A 1
C23 C 0.5087(9) 1.1967(8) -0.2706(9) 0.055(2) Uani 0.784(7) 1 d PDU A 1
H23 H 0.5131 1.1618 -0.3463 0.066 Uiso 0.784(7) 1 calc PR A 1
C24 C 0.4541(19) 1.2906(14) -0.2530(10) 0.060(3) Uani 0.784(7) 1 d PDU A 1
H24 H 0.4223 1.3215 -0.3172 0.072 Uiso 0.784(7) 1 calc PR A 1
C25 C 0.4427(17) 1.3438(13) -0.1437(12) 0.060(3) Uani 0.784(7) 1 d PDU A 1
H25 H 0.4028 1.4086 -0.134 0.072 Uiso 0.784(7) 1 calc PR A 1
C26 C 0.4926(10) 1.2976(8) -0.0482(9) 0.052(2) Uani 0.784(7) 1 d PDU A 1
H26 H 0.4847 1.3292 0.0266 0.063 Uiso 0.784(7) 1 calc PR A 1
C27 C 0.5521(19) 1.2066(12) -0.0665(11) 0.041(3) Uani 0.784(7) 1 d PDU A 1
C28 C 0.6173(10) 1.1439(8) 0.0164(8) 0.037(2) Uani 0.784(7) 1 d PDU A 1
C29 C 0.6388(11) 1.1616(8) 0.1362(8) 0.034(2) Uani 0.784(7) 1 d PDU A 1
H29 H 0.6084 1.221 0.179 0.041 Uiso 0.784(7) 1 calc PR A 1
C30 C 0.7063(19) 1.0899(14) 0.1919(10) 0.036(3) Uani 0.784(7) 1 d PDU A 1
H30 H 0.7201 1.0997 0.2735 0.043 Uiso 0.784(7) 1 calc PR A 1
C18' C 0.765(10) 0.990(7) 0.105(3) 0.042(9) Uani 0.216(7) 1 d PDU A 2
C19' C 0.717(7) 1.082(5) 0.157(3) 0.040(8) Uani 0.216(7) 1 d PDU A 2
H19' H 0.7337 1.1042 0.2401 0.048 Uiso 0.216(7) 1 calc PR A 2
C20' C 0.644(5) 1.141(4) 0.087(2) 0.041(7) Uani 0.216(7) 1 d PDU A 2
C21' C 0.587(3) 1.241(2) 0.1251(19) 0.046(6) Uani 0.216(7) 1 d PDU A 2
H21C H 0.6592 1.313 0.1877 0.055 Uiso 0.216(7) 1 calc PR A 2
H21D H 0.5163 1.2149 0.156 0.055 Uiso 0.216(7) 1 calc PR A 2
C22' C 0.527(3) 1.269(2) 0.012(2) 0.046(6) Uani 0.216(7) 1 d PDU A 2
C23' C 0.454(3) 1.350(2) -0.006(3) 0.057(7) Uani 0.216(7) 1 d PDU A 2
H23' H 0.4283 1.392 0.0552 0.068 Uiso 0.216(7) 1 calc PR A 2
C24' C 0.420(7) 1.368(5) -0.114(4) 0.073(9) Uani 0.216(7) 1 d PDU A 2
H24' H 0.3736 1.4274 -0.1265 0.088 Uiso 0.216(7) 1 calc PR A 2
C25' C 0.451(9) 1.303(6) -0.208(4) 0.071(8) Uani 0.216(7) 1 d PDU A 2
H25' H 0.4288 1.3194 -0.2813 0.085 Uiso 0.216(7) 1 calc PR A 2
C26' C 0.516(4) 1.210(3) -0.191(2) 0.059(6) Uani 0.216(7) 1 d PDU A 2
H26' H 0.5401 1.1653 -0.2518 0.071 Uiso 0.216(7) 1 calc PR A 2
C27' C 0.542(8) 1.189(5) -0.084(3) 0.044(7) Uani 0.216(7) 1 d PDU A 2
C28' C 0.626(4) 1.114(3) -0.033(2) 0.042(6) Uani 0.216(7) 1 d PDU A 2
C29' C 0.683(4) 1.032(4) -0.084(3) 0.039(7) Uani 0.216(7) 1 d PDU A 2
H29' H 0.6839 1.0234 -0.1617 0.047 Uiso 0.216(7) 1 calc PR A 2
C30' C 0.741(8) 0.963(5) -0.018(3) 0.040(8) Uani 0.216(7) 1 d PDU A 2
H30' H 0.7639 0.8952 -0.0565 0.048 Uiso 0.216(7) 1 calc PR A 2
N2 N 1.1106(5) 0.6579(4) 0.2220(4) 0.0317(12) Uani 1 1 d . . .
N3 N 0.9702(5) 0.7889(4) 0.2985(4) 0.0282(11) Uani 1 1 d . . .
N4 N 0.9882(4) 0.7556(4) 0.5011(4) 0.0283(11) Uani 1 1 d . . .
N1 N 1.1841(5) 0.5912(4) 0.4578(4) 0.0331(12) Uani 1 1 d . . .
N5 N 0.3099(6) 0.3171(5) 0.2119(5) 0.0423(13) Uani 1 1 d D . .
O2 O 0.2038(13) 0.2859(11) 0.1334(14) 0.066(4) Uani 0.617(14) 1 d PDU B 1
O3 O 0.3395(10) 0.4130(8) 0.2964(9) 0.082(4) Uani 0.617(14) 1 d PDU B 1
O4 O 0.390(2) 0.2556(17) 0.2357(17) 0.134(9) Uani 0.617(14) 1 d PDU B 1
O2' O 0.2041(17) 0.241(2) 0.149(2) 0.086(7) Uani 0.383(14) 1 d PDU B 2
O3' O 0.3771(17) 0.4033(17) 0.195(2) 0.115(7) Uani 0.383(14) 1 d PDU B 2
O4' O 0.383(2) 0.271(2) 0.282(2) 0.085(8) Uani 0.383(14) 1 d PDU B 2
Cl1 Cl 0.87993(15) 0.52136(11) 0.28590(13) 0.0329(4) Uani 1 1 d . . .
Cl2 Cl 1.26339(15) 0.85964(12) 0.47275(14) 0.0364(4) Uani 1 1 d . . .
Ru1 Ru 1.07052(5) 0.69134(4) 0.37702(4) 0.02771(16) Uani 1 1 d . . .
O5 O 0.4823(11) 0.2553(10) 0.4755(11) 0.080(3) Uani 0.5 1 d P . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.104(6) . ?
C1 C2 1.474(8) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 N2 1.351(7) . ?
C3 C4 1.368(8) . ?
C3 H3 0.95 . ?
C4 C5 1.383(9) . ?
C4 H4 0.95 . ?
C5 C6 1.387(8) . ?
C5 H5 0.95 . ?
C6 C7 1.368(8) . ?
C6 H6 0.95 . ?
C7 N2 1.379(7) . ?
C7 C8 1.473(8) . ?
C8 N3 1.345(7) . ?
C8 C9 1.375(8) . ?
C9 C10 1.395(8) . ?
C9 H9 0.95 . ?
C11 C10 1.393(8) . ?
C11 C12 1.394(7) . ?
C11 H11 0.95 . ?
C12 N3 1.349(7) . ?
C12 C13 1.482(8) . ?
C13 N4 1.369(7) . ?
C13 C14 1.382(8) . ?
C14 C15 1.384(8) . ?
C14 H14 0.95 . ?
C15 C16 1.360(8) . ?
C15 H15 0.95 . ?
C16 C17 1.377(8) . ?
C16 H16 0.95 . ?
C17 N4 1.344(7) . ?
C17 H17 0.95 . ?
C10 C18 1.486(9) . ?
C10 C18' 1.492(16) . ?
C18 C19 1.396(12) . ?
C18 C30 1.405(12) . ?
C19 C20 1.381(12) . ?
C19 H19 0.95 . ?
C20 C28 1.389(12) . ?
C20 C21 1.496(11) . ?
C21 C22 1.497(11) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 C23 1.364(11) . ?
C22 C27 1.399(17) . ?
C23 C24 1.358(14) . ?
C23 H23 0.95 . ?
C24 C25 1.403(14) . ?
C24 H24 0.95 . ?
C25 C26 1.419(13) . ?
C25 H25 0.95 . ?
C26 C27 1.365(14) . ?
C26 H26 0.95 . ?
C27 C28 1.488(10) . ?
C28 C29 1.384(11) . ?
C29 C30 1.389(11) . ?
C29 H29 0.95 . ?
C30 H30 0.95 . ?
C18' C19' 1.40(2) . ?
C18' C30' 1.40(2) . ?
C19' C20' 1.39(2) . ?
C19' H19' 0.95 . ?
C20' C28' 1.379(19) . ?
C20' C21' 1.492(19) . ?
C21' C22' 1.496(19) . ?
C21' H21C 0.99 . ?
C21' H21D 0.99 . ?
C22' C23' 1.370(19) . ?
C22' C27' 1.39(3) . ?
C23' C24' 1.35(2) . ?
C23' H23' 0.95 . ?
C24' C25' 1.41(2) . ?
C24' H24' 0.95 . ?
C25' C26' 1.43(2) . ?
C25' H25' 0.95 . ?
C26' C27' 1.36(2) . ?
C26' H26' 0.95 . ?
C27' C28' 1.492(18) . ?
C28' C29' 1.382(19) . ?
C29' C30' 1.39(2) . ?
C29' H29' 0.95 . ?
C30' H30' 0.95 . ?
N2 Ru1 2.064(5) . ?
N3 Ru1 1.953(4) . ?
N4 Ru1 2.072(5) . ?
N1 Ru1 2.066(5) . ?
N5 O2 1.167(10) . ?
N5 O2' 1.197(14) . ?
N5 O3' 1.237(13) . ?
N5 O4 1.245(12) . ?
N5 O3 1.251(9) . ?
N5 O4' 1.283(14) . ?
Cl1 Ru1 2.3278(15) . ?
Cl2 Ru1 2.3311(15) . ?

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
N1 C1 C2 179.0(7) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 C4 121.7(6) . . ?
N2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 119.7(6) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 118.9(6) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C7 C6 C5 120.0(6) . . ?
C7 C6 H6 120 . . ?
C5 C6 H6 120 . . ?
C6 C7 N2 120.7(5) . . ?
C6 C7 C8 124.0(5) . . ?
N2 C7 C8 115.3(5) . . ?
N3 C8 C9 119.5(5) . . ?
N3 C8 C7 113.0(5) . . ?
C9 C8 C7 127.5(6) . . ?
C8 C9 C10 120.7(6) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C10 C11 C12 119.8(5) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
N3 C12 C11 119.5(5) . . ?
N3 C12 C13 113.4(5) . . ?
C11 C12 C13 127.1(5) . . ?
N4 C13 C14 120.2(5) . . ?
N4 C13 C12 114.6(5) . . ?
C14 C13 C12 125.2(5) . . ?
C13 C14 C15 119.8(5) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 119.6(6) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 119.1(6) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
N4 C17 C16 122.4(5) . . ?
N4 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C11 C10 C9 118.1(5) . . ?
C11 C10 C18 119.8(8) . . ?
C9 C10 C18 122.0(8) . . ?
C11 C10 C18' 134.4(19) . . ?
C9 C10 C18' 107.4(18) . . ?
C19 C18 C30 118.5(7) . . ?
C19 C18 C10 118.4(9) . . ?
C30 C18 C10 123.1(9) . . ?
C20 C19 C18 120.0(8) . . ?
C20 C19 H19 120 . . ?
C18 C19 H19 120 . . ?
C19 C20 C28 120.4(8) . . ?
C19 C20 C21 128.5(9) . . ?
C28 C20 C21 111.0(7) . . ?
C20 C21 C22 102.7(7) . . ?
C20 C21 H21A 111.2 . . ?
C22 C21 H21A 111.2 . . ?
C20 C21 H21B 111.2 . . ?
C22 C21 H21B 111.2 . . ?
H21A C21 H21B 109.1 . . ?
C23 C22 C27 120.0(9) . . ?
C23 C22 C21 129.1(9) . . ?
C27 C22 C21 110.8(7) . . ?
C24 C23 C22 119.1(11) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 122.7(10) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C24 C25 C26 117.9(10) . . ?
C24 C25 H25 121.1 . . ?
C26 C25 H25 121.1 . . ?
C27 C26 C25 118.4(11) . . ?
C27 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
C26 C27 C22 121.8(9) . . ?
C26 C27 C28 130.6(12) . . ?
C22 C27 C28 107.5(9) . . ?
C29 C28 C20 121.1(7) . . ?
C29 C28 C27 130.9(9) . . ?
C20 C28 C27 107.9(9) . . ?
C28 C29 C30 118.1(8) . . ?
C28 C29 H29 121 . . ?
C30 C29 H29 121 . . ?
C29 C30 C18 121.9(8) . . ?
C29 C30 H30 119.1 . . ?
C18 C30 H30 119.1 . . ?
C19' C18' C30' 117.7(16) . . ?
C19' C18' C10 114(2) . . ?
C30' C18' C10 128(2) . . ?
C20' C19' C18' 120(2) . . ?
C20' C19' H19' 119.9 . . ?
C18' C19' H19' 119.9 . . ?
C28' C20' C19' 120.5(19) . . ?
C28' C20' C21' 111.3(15) . . ?
C19' C20' C21' 128(2) . . ?
C20' C21' C22' 102.8(15) . . ?
C20' C21' H21C 111.2 . . ?
C22' C21' H21C 111.2 . . ?
C20' C21' H21D 111.2 . . ?
C22' C21' H21D 111.2 . . ?
H21C C21' H21D 109.1 . . ?
C23' C22' C27' 121.8(19) . . ?
C23' C22' C21' 128(2) . . ?
C27' C22' C21' 110.4(15) . . ?
C24' C23' C22' 117(2) . . ?
C24' C23' H23' 121.3 . . ?
C22' C23' H23' 121.3 . . ?
C23' C24' C25' 122(2) . . ?
C23' C24' H24' 119 . . ?
C25' C24' H24' 119 . . ?
C24' C25' C26' 119(2) . . ?
C24' C25' H25' 120.3 . . ?
C26' C25' H25' 120.3 . . ?
C27' C26' C25' 117(2) . . ?
C27' C26' H26' 121.5 . . ?
C25' C26' H26' 121.5 . . ?
C26' C27' C22' 120(2) . . ?
C26' C27' C28' 129(3) . . ?
C22' C27' C28' 107.6(17) . . ?
C20' C28' C29' 120.5(17) . . ?
C20' C28' C27' 107.5(17) . . ?
C29' C28' C27' 132(2) . . ?
C28' C29' C30' 118(2) . . ?
C28' C29' H29' 120.9 . . ?
C30' C29' H29' 120.9 . . ?
C29' C30' C18' 122(2) . . ?
C29' C30' H30' 119.1 . . ?
C18' C30' H30' 119.1 . . ?
C3 N2 C7 119.0(5) . . ?
C3 N2 Ru1 128.4(4) . . ?
C7 N2 Ru1 112.5(4) . . ?
C8 N3 C12 122.3(5) . . ?
C8 N3 Ru1 118.9(4) . . ?
C12 N3 Ru1 118.7(4) . . ?
C17 N4 C13 118.9(5) . . ?
C17 N4 Ru1 127.9(4) . . ?
C13 N4 Ru1 113.1(4) . . ?
C1 N1 Ru1 175.5(5) . . ?
O2 N5 O3' 104.5(12) . . ?
O2' N5 O3' 131.9(16) . . ?
O2 N5 O4 127.4(12) . . ?
O2' N5 O4 102.7(18) . . ?
O3' N5 O4 103.6(16) . . ?
O2 N5 O3 118.6(10) . . ?
O2' N5 O3 132.2(15) . . ?
O3' N5 O3 70.0(11) . . ?
O4 N5 O3 112.4(10) . . ?
O2 N5 O4' 138.1(13) . . ?
O2' N5 O4' 108.3(16) . . ?
O3' N5 O4' 113.4(14) . . ?
O3 N5 O4' 91.4(15) . . ?
N3 Ru1 N2 80.20(19) . . ?
N3 Ru1 N1 177.3(2) . . ?
N2 Ru1 N1 97.83(19) . . ?
N3 Ru1 N4 80.03(19) . . ?
N2 Ru1 N4 160.13(17) . . ?
N1 Ru1 N4 102.00(18) . . ?
N3 Ru1 Cl1 91.56(13) . . ?
N2 Ru1 Cl1 90.56(13) . . ?
N1 Ru1 Cl1 90.31(13) . . ?
N4 Ru1 Cl1 88.10(12) . . ?
N3 Ru1 Cl2 89.81(13) . . ?
N2 Ru1 Cl2 90.44(13) . . ?
N1 Ru1 Cl2 88.36(13) . . ?
N4 Ru1 Cl2 91.36(12) . . ?
Cl1 Ru1 Cl2 178.43(6) . . ?


#===END




