# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1943624'
loop_
_audit_author_name
_audit_author_address
'complex two'
;College of Chemistry and Chemical Engineering
China
;
_audit_update_record             
;
2019-07-27 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H20 Br3 N6 Ru2'
_chemical_formula_weight         882.37

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.6819(6)
_cell_length_b                   13.4083(9)
_cell_length_c                   22.4107(15)
_cell_angle_alpha                90
_cell_angle_beta                 101.786(4)
_cell_angle_gamma                90
_cell_volume                     2848.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8007
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      26.76

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_F_000             1692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    5.300
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.5852
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25982
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.780
_diffrn_reflns_theta_max         27.677
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6614
_reflns_number_gt                5091
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0277P)²+3.6022P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6614
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0714
_refine_ls_wR_factor_gt          0.0633
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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 0.64390(3) 0.79381(2) 0.08688(2) 0.03118(8) Uani 1 1 d . . . . .
Ru2 Ru 0.75421(3) 0.67195(2) 0.16988(2) 0.02873(8) Uani 1 1 d . . . . .
Br1 Br 0.51075(4) 0.74349(3) 0.16851(2) 0.04397(11) Uani 1 1 d . . . . .
Br2 Br 0.82418(5) 0.69448(3) 0.28168(2) 0.05115(12) Uani 1 1 d . . . . .
Br3 Br 0.42389(5) 0.79665(4) 0.00740(2) 0.05818(14) Uani 1 1 d . . . . .
N1 N 0.6494(3) 0.5394(2) 0.16978(15) 0.0372(7) Uani 1 1 d . . . . .
N2 N 0.7050(3) 0.6438(2) 0.06718(13) 0.0313(7) Uani 1 1 d . . . . .
N3 N 0.7599(4) 0.8291(3) 0.02431(14) 0.0414(8) Uani 1 1 d . . . . .
N4 N 0.9445(3) 0.6132(2) 0.16419(14) 0.0353(7) Uani 1 1 d . . . . .
N5 N 0.8565(3) 0.8093(2) 0.15198(14) 0.0331(7) Uani 1 1 d . . . . .
N6 N 0.6208(4) 0.9355(2) 0.11871(14) 0.0386(8) Uani 1 1 d . . . . .
C1 C 0.6028(5) 0.4988(3) 0.2165(2) 0.0535(12) Uani 1 1 d . . . . .
H1A H 0.6283 0.5275 0.2550 0.064 Uiso 1 1 calc R U . . .
C2 C 0.5181(5) 0.4154(4) 0.2091(3) 0.0642(14) Uani 1 1 d . . . . .
H2A H 0.4863 0.3887 0.2422 0.077 Uiso 1 1 calc R U . . .
C3 C 0.4808(5) 0.3719(3) 0.1528(3) 0.0646(14) Uani 1 1 d . . . . .
H3A H 0.4239 0.3154 0.1475 0.078 Uiso 1 1 calc R U . . .
C4 C 0.5276(5) 0.4122(3) 0.1047(2) 0.0522(11) Uani 1 1 d . . . . .
H4A H 0.5042 0.3830 0.0663 0.063 Uiso 1 1 calc R U . . .
C5 C 0.6109(4) 0.4979(3) 0.11389(19) 0.0392(9) Uani 1 1 d . . . . .
C6 C 0.6695(4) 0.5435(3) 0.06618(18) 0.0383(9) Uani 1 1 d . . . . .
C7 C 0.7299(5) 0.4927(3) 0.0241(2) 0.0546(12) Uani 1 1 d . . . . .
H7A H 0.7212 0.4250 0.0150 0.065 Uiso 1 1 calc R U . . .
C8 C 0.8057(5) 0.5622(4) -0.0019(2) 0.0573(13) Uani 1 1 d . . . . .
H8A H 0.8578 0.5494 -0.0316 0.069 Uiso 1 1 calc R U . . .
C9 C 0.7906(4) 0.6530(3) 0.02393(18) 0.0413(10) Uani 1 1 d . . . . .
C10 C 0.8256(4) 0.7507(4) 0.00405(18) 0.0471(11) Uani 1 1 d . . . . .
C11 C 0.9171(6) 0.7659(4) -0.0355(2) 0.0699(15) Uani 1 1 d . . . . .
H11A H 0.9657 0.7126 -0.0481 0.084 Uiso 1 1 calc R U . . .
C12 C 0.9345(6) 0.8613(5) -0.0557(2) 0.0783(18) Uani 1 1 d . . . . .
H12A H 0.9945 0.8728 -0.0825 0.094 Uiso 1 1 calc R U . . .
C13 C 0.8638(6) 0.9388(5) -0.0363(2) 0.0725(16) Uani 1 1 d . . . . .
H13A H 0.8734 1.0031 -0.0505 0.087 Uiso 1 1 calc R U . . .
C14 C 0.7786(5) 0.9209(4) 0.00429(19) 0.0530(12) Uani 1 1 d . . . . .
H14A H 0.7325 0.9741 0.0183 0.064 Uiso 1 1 calc R U . . .
C15 C 0.9806(5) 0.5168(3) 0.16986(18) 0.0471(10) Uani 1 1 d . . . . .
H15A H 0.9173 0.4711 0.1803 0.056 Uiso 1 1 calc R U . . .
C16 C 1.1095(5) 0.4834(4) 0.1606(2) 0.0614(14) Uani 1 1 d . . . . .
H16A H 1.1344 0.4165 0.1662 0.074 Uiso 1 1 calc R U . . .
C17 C 1.1999(5) 0.5502(5) 0.1430(2) 0.0710(16) Uani 1 1 d . . . . .
H17A H 1.2861 0.5287 0.1355 0.085 Uiso 1 1 calc R U . . .
C18 C 1.1642(5) 0.6484(4) 0.1365(2) 0.0605(13) Uani 1 1 d . . . . .
H18A H 1.2249 0.6940 0.1240 0.073 Uiso 1 1 calc R U . . .
C19 C 1.0348(4) 0.6801(3) 0.14880(18) 0.0416(9) Uani 1 1 d . . . . .
C20 C 0.9943(4) 0.7827(3) 0.14941(18) 0.0421(9) Uani 1 1 d . . . . .
C21 C 1.0816(5) 0.8650(4) 0.1613(2) 0.0577(12) Uani 1 1 d . . . . .
H21A H 1.1783 0.8662 0.1629 0.069 Uiso 1 1 calc R U . . .
C22 C 0.9987(5) 0.9452(3) 0.1705(2) 0.0559(12) Uani 1 1 d . . . . .
H22A H 1.0294 1.0103 0.1790 0.067 Uiso 1 1 calc R U . . .
C23 C 0.8623(4) 0.9113(3) 0.16474(17) 0.0405(9) Uani 1 1 d . . . . .
C24 C 0.7356(5) 0.9704(3) 0.15725(17) 0.0427(10) Uani 1 1 d . . . . .
C25 C 0.7319(6) 1.0625(3) 0.1869(2) 0.0602(13) Uani 1 1 d . . . . .
H25A H 0.8122 1.0874 0.2126 0.072 Uiso 1 1 calc R U . . .
C26 C 0.6074(7) 1.1149(4) 0.1771(2) 0.0722(16) Uani 1 1 d . . . . .
H26A H 0.6025 1.1756 0.1967 0.087 Uiso 1 1 calc R U . . .
C27 C 0.4898(6) 1.0777(3) 0.1382(2) 0.0618(13) Uani 1 1 d . . . . .
H27A H 0.4054 1.1130 0.1311 0.074 Uiso 1 1 calc R U . . .
C28 C 0.4992(5) 0.9881(3) 0.1103(2) 0.0486(11) Uani 1 1 d . . . . .
H28A H 0.4194 0.9624 0.0846 0.058 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 N3 2.023(3) . ?
Ru1 N6 2.057(3) . ?
Ru1 N2 2.167(3) . ?
Ru1 N5 2.276(3) . ?
Ru1 Br3 2.4822(6) . ?
Ru1 Br1 2.5352(5) . ?
Ru1 Ru2 2.5414(4) . ?
Ru2 N4 2.031(3) . ?
Ru2 N1 2.046(3) . ?
Ru2 N5 2.167(3) . ?
Ru2 N2 2.284(3) . ?
Ru2 Br2 2.4768(5) . ?
Ru2 Br1 2.5392(5) . ?
N1 C1 1.339(5) . ?
N1 C5 1.352(5) . ?
N2 C6 1.388(5) . ?
N2 C9 1.403(5) . ?
N3 C14 1.335(5) . ?
N3 C10 1.354(5) . ?
N4 C15 1.339(5) . ?
N4 C19 1.345(5) . ?
N5 C20 1.393(5) . ?
N5 C23 1.397(5) . ?
N6 C24 1.345(5) . ?
N6 C28 1.352(5) . ?
C1 C2 1.376(6) . ?
C2 C3 1.369(7) . ?
C3 C4 1.365(7) . ?
C4 C5 1.394(5) . ?
C5 C6 1.445(5) . ?
C6 C7 1.386(5) . ?
C7 C8 1.385(6) . ?
C8 C9 1.368(6) . ?
C9 C10 1.446(6) . ?
C10 C11 1.390(6) . ?
C11 C12 1.379(8) . ?
C12 C13 1.363(8) . ?
C13 C14 1.369(7) . ?
C15 C16 1.381(6) . ?
C16 C17 1.365(7) . ?
C17 C18 1.362(7) . ?
C18 C19 1.402(6) . ?
C19 C20 1.432(6) . ?
C20 C21 1.383(6) . ?
C21 C22 1.382(7) . ?
C22 C23 1.377(6) . ?
C23 C24 1.440(6) . ?
C24 C25 1.406(6) . ?
C25 C26 1.374(7) . ?
C26 C27 1.378(7) . ?
C27 C28 1.366(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ru1 N6 98.03(13) . . ?
N3 Ru1 N2 82.08(13) . . ?
N6 Ru1 N2 168.83(12) . . ?
N3 Ru1 N5 82.27(12) . . ?
N6 Ru1 N5 80.90(12) . . ?
N2 Ru1 N5 88.06(11) . . ?
N3 Ru1 Br3 90.89(9) . . ?
N6 Ru1 Br3 95.54(9) . . ?
N2 Ru1 Br3 95.63(8) . . ?
N5 Ru1 Br3 171.73(8) . . ?
N3 Ru1 Br1 176.61(10) . . ?
N6 Ru1 Br1 83.58(9) . . ?
N2 Ru1 Br1 95.76(8) . . ?
N5 Ru1 Br1 95.07(8) . . ?
Br3 Ru1 Br1 91.924(19) . . ?
N3 Ru1 Ru2 116.59(10) . . ?
N6 Ru1 Ru2 113.52(9) . . ?
N2 Ru1 Ru2 57.39(8) . . ?
N5 Ru1 Ru2 53.10(7) . . ?
Br3 Ru1 Ru2 134.898(19) . . ?
Br1 Ru1 Ru2 60.024(13) . . ?
N4 Ru2 N1 96.84(12) . . ?
N4 Ru2 N5 82.12(12) . . ?
N1 Ru2 N5 169.48(12) . . ?
N4 Ru2 N2 82.98(11) . . ?
N1 Ru2 N2 81.62(12) . . ?
N5 Ru2 N2 87.87(11) . . ?
N4 Ru2 Br2 92.67(9) . . ?
N1 Ru2 Br2 98.05(9) . . ?
N5 Ru2 Br2 92.45(8) . . ?
N2 Ru2 Br2 175.56(8) . . ?
N4 Ru2 Br1 175.75(9) . . ?
N1 Ru2 Br1 82.48(8) . . ?
N5 Ru2 Br1 97.77(8) . . ?
N2 Ru2 Br1 92.76(7) . . ?
Br2 Ru2 Br1 91.579(18) . . ?
N4 Ru2 Ru1 117.01(9) . . ?
N1 Ru2 Ru1 115.05(9) . . ?
N5 Ru2 Ru1 57.17(8) . . ?
N2 Ru2 Ru1 53.04(7) . . ?
Br2 Ru2 Ru1 130.486(17) . . ?
Br1 Ru2 Ru1 59.867(14) . . ?
Ru1 Br1 Ru2 60.109(13) . . ?
C1 N1 C5 119.0(4) . . ?
C1 N1 Ru2 126.8(3) . . ?
C5 N1 Ru2 113.7(2) . . ?
C6 N2 C9 104.7(3) . . ?
C6 N2 Ru1 145.7(2) . . ?
C9 N2 Ru1 106.5(2) . . ?
C6 N2 Ru2 100.2(2) . . ?
C9 N2 Ru2 130.6(2) . . ?
Ru1 N2 Ru2 69.57(8) . . ?
C14 N3 C10 119.8(4) . . ?
C14 N3 Ru1 125.5(3) . . ?
C10 N3 Ru1 114.6(3) . . ?
C15 N4 C19 119.8(3) . . ?
C15 N4 Ru2 126.2(3) . . ?
C19 N4 Ru2 113.8(3) . . ?
C20 N5 C23 105.1(3) . . ?
C20 N5 Ru2 105.6(2) . . ?
C23 N5 Ru2 142.7(3) . . ?
C20 N5 Ru1 134.3(2) . . ?
C23 N5 Ru1 102.3(2) . . ?
Ru2 N5 Ru1 69.73(9) . . ?
C24 N6 C28 119.4(3) . . ?
C24 N6 Ru1 114.2(3) . . ?
C28 N6 Ru1 125.9(3) . . ?
N1 C1 C2 121.6(5) . . ?
C3 C2 C1 119.7(5) . . ?
C4 C3 C2 119.5(4) . . ?
C3 C4 C5 119.0(5) . . ?
N1 C5 C4 121.2(4) . . ?
N1 C5 C6 115.8(3) . . ?
C4 C5 C6 122.8(4) . . ?
C7 C6 N2 110.5(4) . . ?
C7 C6 C5 125.4(4) . . ?
N2 C6 C5 122.2(3) . . ?
C8 C7 C6 106.8(4) . . ?
C9 C8 C7 108.0(4) . . ?
C8 C9 N2 110.0(4) . . ?
C8 C9 C10 128.6(4) . . ?
N2 C9 C10 120.1(3) . . ?
N3 C10 C11 120.3(4) . . ?
N3 C10 C9 116.4(3) . . ?
C11 C10 C9 123.3(4) . . ?
C12 C11 C10 118.8(5) . . ?
C13 C12 C11 120.0(5) . . ?
C12 C13 C14 119.2(5) . . ?
N3 C14 C13 121.8(5) . . ?
N4 C15 C16 121.6(4) . . ?
C17 C16 C15 118.9(5) . . ?
C18 C17 C16 120.1(4) . . ?
C17 C18 C19 119.3(5) . . ?
N4 C19 C18 120.2(4) . . ?
N4 C19 C20 116.3(3) . . ?
C18 C19 C20 123.4(4) . . ?
C21 C20 N5 109.9(4) . . ?
C21 C20 C19 127.7(4) . . ?
N5 C20 C19 120.9(3) . . ?
C22 C21 C20 107.4(4) . . ?
C23 C22 C21 107.8(4) . . ?
C22 C23 N5 109.8(4) . . ?
C22 C23 C24 127.4(4) . . ?
N5 C23 C24 121.2(4) . . ?
N6 C24 C25 120.7(4) . . ?
N6 C24 C23 117.1(3) . . ?
C25 C24 C23 122.1(4) . . ?
C26 C25 C24 118.7(5) . . ?
C25 C26 C27 120.0(4) . . ?
C28 C27 C26 119.0(5) . . ?
N6 C28 C27 122.2(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.6(6) . . . . ?
Ru2 N1 C1 C2 171.7(3) . . . . ?
N1 C1 C2 C3 0.5(7) . . . . ?
C1 C2 C3 C4 -0.3(7) . . . . ?
C2 C3 C4 C5 -0.9(7) . . . . ?
C1 N1 C5 C4 -1.9(6) . . . . ?
Ru2 N1 C5 C4 -174.1(3) . . . . ?
C1 N1 C5 C6 -177.8(3) . . . . ?
Ru2 N1 C5 C6 10.1(4) . . . . ?
C3 C4 C5 N1 2.1(6) . . . . ?
C3 C4 C5 C6 177.6(4) . . . . ?
C9 N2 C6 C7 -0.2(4) . . . . ?
Ru1 N2 C6 C7 154.4(4) . . . . ?
Ru2 N2 C6 C7 -137.1(3) . . . . ?
C9 N2 C6 C5 164.7(4) . . . . ?
Ru1 N2 C6 C5 -40.7(6) . . . . ?
Ru2 N2 C6 C5 27.8(4) . . . . ?
N1 C5 C6 C7 133.6(4) . . . . ?
C4 C5 C6 C7 -42.2(6) . . . . ?
N1 C5 C6 N2 -28.9(5) . . . . ?
C4 C5 C6 N2 155.3(4) . . . . ?
N2 C6 C7 C8 0.3(5) . . . . ?
C5 C6 C7 C8 -164.0(4) . . . . ?
C6 C7 C8 C9 -0.3(5) . . . . ?
C7 C8 C9 N2 0.2(5) . . . . ?
C7 C8 C9 C10 -166.6(4) . . . . ?
C6 N2 C9 C8 0.0(4) . . . . ?
Ru1 N2 C9 C8 -165.4(3) . . . . ?
Ru2 N2 C9 C8 117.7(4) . . . . ?
C6 N2 C9 C10 168.1(4) . . . . ?
Ru1 N2 C9 C10 2.7(4) . . . . ?
Ru2 N2 C9 C10 -74.2(5) . . . . ?
C14 N3 C10 C11 2.7(6) . . . . ?
Ru1 N3 C10 C11 -175.1(3) . . . . ?
C14 N3 C10 C9 -175.0(4) . . . . ?
Ru1 N3 C10 C9 7.2(4) . . . . ?
C8 C9 C10 N3 158.9(4) . . . . ?
N2 C9 C10 N3 -6.7(5) . . . . ?
C8 C9 C10 C11 -18.7(7) . . . . ?
N2 C9 C10 C11 175.6(4) . . . . ?
N3 C10 C11 C12 -2.9(7) . . . . ?
C9 C10 C11 C12 174.7(4) . . . . ?
C10 C11 C12 C13 0.7(8) . . . . ?
C11 C12 C13 C14 1.6(8) . . . . ?
C10 N3 C14 C13 -0.4(6) . . . . ?
Ru1 N3 C14 C13 177.2(3) . . . . ?
C12 C13 C14 N3 -1.8(7) . . . . ?
C19 N4 C15 C16 0.3(6) . . . . ?
Ru2 N4 C15 C16 174.9(3) . . . . ?
N4 C15 C16 C17 -2.4(7) . . . . ?
C15 C16 C17 C18 1.7(8) . . . . ?
C16 C17 C18 C19 0.9(8) . . . . ?
C15 N4 C19 C18 2.4(6) . . . . ?
Ru2 N4 C19 C18 -172.9(3) . . . . ?
C15 N4 C19 C20 -174.2(4) . . . . ?
Ru2 N4 C19 C20 10.6(4) . . . . ?
C17 C18 C19 N4 -3.0(7) . . . . ?
C17 C18 C19 C20 173.3(4) . . . . ?
C23 N5 C20 C21 1.1(4) . . . . ?
Ru2 N5 C20 C21 -157.3(3) . . . . ?
Ru1 N5 C20 C21 126.0(3) . . . . ?
C23 N5 C20 C19 167.9(4) . . . . ?
Ru2 N5 C20 C19 9.4(4) . . . . ?
Ru1 N5 C20 C19 -67.2(5) . . . . ?
N4 C19 C20 C21 150.1(4) . . . . ?
C18 C19 C20 C21 -26.4(7) . . . . ?
N4 C19 C20 N5 -14.2(6) . . . . ?
C18 C19 C20 N5 169.4(4) . . . . ?
N5 C20 C21 C22 -1.1(5) . . . . ?
C19 C20 C21 C22 -166.7(4) . . . . ?
C20 C21 C22 C23 0.6(5) . . . . ?
C21 C22 C23 N5 0.1(5) . . . . ?
C21 C22 C23 C24 -165.2(4) . . . . ?
C20 N5 C23 C22 -0.7(4) . . . . ?
Ru2 N5 C23 C22 143.6(4) . . . . ?
Ru1 N5 C23 C22 -143.8(3) . . . . ?
C20 N5 C23 C24 165.6(4) . . . . ?
Ru2 N5 C23 C24 -50.1(6) . . . . ?
Ru1 N5 C23 C24 22.6(4) . . . . ?
C28 N6 C24 C25 -2.5(6) . . . . ?
Ru1 N6 C24 C25 -174.5(3) . . . . ?
C28 N6 C24 C23 179.8(4) . . . . ?
Ru1 N6 C24 C23 7.8(4) . . . . ?
C22 C23 C24 N6 140.9(4) . . . . ?
N5 C23 C24 N6 -22.9(6) . . . . ?
C22 C23 C24 C25 -36.8(7) . . . . ?
N5 C23 C24 C25 159.4(4) . . . . ?
N6 C24 C25 C26 1.9(7) . . . . ?
C23 C24 C25 C26 179.5(4) . . . . ?
C24 C25 C26 C27 -0.9(8) . . . . ?
C25 C26 C27 C28 0.5(8) . . . . ?
C24 N6 C28 C27 2.1(6) . . . . ?
Ru1 N6 C28 C27 173.1(3) . . . . ?
C26 C27 C28 N6 -1.1(7) . . . . ?

_refine_diff_density_max         0.762
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.095

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_2_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1974115'
loop_
_audit_author_name
_audit_author_address
Shirui.Kang
;csu
China
;
_audit_update_record             
;
2019-12-26 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H20 Cl3 N6 O0 Ru2'
_chemical_formula_weight         748.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

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

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

_cell_length_a                   10.995(3)
_cell_length_b                   9.262(3)
_cell_length_c                   16.685(4)
_cell_angle_alpha                90
_cell_angle_beta                 125.483(16)
_cell_angle_gamma                90
_cell_volume                     1383.6(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7037
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.36

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_F_000             738
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.412
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7029
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21203
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.199
_diffrn_reflns_theta_max         27.680
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3208
_reflns_number_gt                2683
_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-2014 (Sheldrick, 2014)'
_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)+(0.0464P)²+2.4376P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3208
_refine_ls_number_parameters     177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0805
_refine_ls_wR_factor_gt          0.0744
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_restrained_S_all      0.918
_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 0.13364(3) 0.22582(3) 0.32708(2) 0.02244(9) Uani 1 1 d . . . . .
Cl1 Cl 0.35318(9) 0.13573(10) 0.35272(6) 0.0379(2) Uani 1 1 d . . . . .
Cl2 Cl 0.0000 0.00286(12) 0.2500 0.0307(2) Uani 1 2 d S T P . .
N1 N -0.0587(3) 0.3201(3) 0.31786(19) 0.0277(6) Uani 1 1 d . . . . .
N2 N 0.1810(3) 0.1492(3) 0.45674(18) 0.0276(6) Uani 1 1 d . . . . .
N3 N 0.2269(3) 0.4228(3) 0.3780(2) 0.0306(6) Uani 1 1 d . . . . .
C1 C 0.0795(4) 0.1842(4) 0.4749(2) 0.0298(7) Uani 1 1 d . . . . .
C2 C 0.0973(4) 0.1363(4) 0.5605(3) 0.0426(9) Uani 1 1 d . . . . .
H2A H 0.0275 0.1619 0.5726 0.051 Uiso 1 1 calc R U . . .
C3 C 0.2164(5) 0.0525(5) 0.6265(3) 0.0467(10) Uani 1 1 d . . . . .
H3A H 0.2287 0.0203 0.6836 0.056 Uiso 1 1 calc R U . . .
C4 C 0.3187(5) 0.0160(5) 0.6067(3) 0.0468(10) Uani 1 1 d . . . . .
H4A H 0.4010 -0.0410 0.6506 0.056 Uiso 1 1 calc R U . . .
C5 C 0.2975(4) 0.0650(4) 0.5219(2) 0.0395(8) Uani 1 1 d . . . . .
H5A H 0.3662 0.0391 0.5088 0.047 Uiso 1 1 calc R U . . .
C11 C -0.0387(4) 0.2807(4) 0.4056(2) 0.0356(8) Uani 1 1 d . . . . .
C12 C -0.1135(5) 0.3746(6) 0.4265(3) 0.0645(14) Uani 1 1 d . . . . .
H12A H -0.1170 0.3706 0.4808 0.077 Uiso 1 1 calc R U . . .
C13 C -0.1826(6) 0.4764(6) 0.3518(3) 0.0692(16) Uani 1 1 d . . . . .
H13A H -0.2430 0.5521 0.3458 0.083 Uiso 1 1 calc R U . . .
C14 C -0.1452(4) 0.4445(4) 0.2878(3) 0.0395(8) Uani 1 1 d . . . . .
C15 C 0.2111(4) 0.5101(4) 0.3076(3) 0.0376(8) Uani 1 1 d . . . . .
C16 C 0.2619(5) 0.6515(5) 0.3295(3) 0.0575(12) Uani 1 1 d . . . . .
H16A H 0.2475 0.7123 0.2803 0.069 Uiso 1 1 calc R U . . .
C17 C 0.3533(5) 0.6111(5) 0.4958(3) 0.0542(11) Uani 1 1 d . . . . .
H17A H 0.4036 0.6425 0.5606 0.065 Uiso 1 1 calc R U . . .
C18 C 0.2970(4) 0.4728(4) 0.4701(3) 0.0413(9) Uani 1 1 d . . . . .
H18A H 0.3081 0.4122 0.5183 0.050 Uiso 1 1 calc R U . . .
C26 C 0.3336(6) 0.7015(5) 0.4242(4) 0.0621(13) Uani 1 1 d . . . . .
H26A H 0.3685 0.7960 0.4396 0.075 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 N3 2.023(3) . ?
Ru1 N2 2.037(3) . ?
Ru1 N1 2.210(3) . ?
Ru1 N1 2.231(3) 2 ?
Ru1 Cl1 2.3467(10) . ?
Ru1 Cl2 2.4257(12) . ?
Ru1 Ru1 2.5450(10) 2 ?
Cl2 Ru1 2.4257(12) 2 ?
N1 C14 1.389(4) . ?
N1 C11 1.397(4) . ?
N1 Ru1 2.231(3) 2 ?
N2 C1 1.354(4) . ?
N2 C5 1.347(4) . ?
N3 C18 1.339(4) . ?
N3 C15 1.352(4) . ?
C1 C2 1.397(4) . ?
C1 C11 1.442(5) . ?
C2 C3 1.363(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.386(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.372(5) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C11 C12 1.373(5) . ?
C12 C13 1.386(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.381(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.445(5) 2 ?
C15 C16 1.387(5) . ?
C15 C14 1.445(5) 2 ?
C16 C26 1.373(6) . ?
C16 H16A 0.9300 . ?
C17 C26 1.369(7) . ?
C17 C18 1.378(6) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C26 H26A 0.9300 . ?

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
N3 Ru1 N2 96.52(11) . . ?
N3 Ru1 N1 84.52(11) . . ?
N2 Ru1 N1 81.69(10) . . ?
N3 Ru1 N1 83.15(11) . 2 ?
N2 Ru1 N1 173.63(10) . 2 ?
N1 Ru1 N1 91.95(11) . 2 ?
N3 Ru1 Cl1 91.55(8) . . ?
N2 Ru1 Cl1 94.64(8) . . ?
N1 Ru1 Cl1 174.26(7) . . ?
N1 Ru1 Cl1 91.73(7) 2 . ?
N3 Ru1 Cl2 173.78(8) . . ?
N2 Ru1 Cl2 88.22(8) . . ?
N1 Ru1 Cl2 92.21(8) . . ?
N1 Ru1 Cl2 91.69(7) 2 . ?
Cl1 Ru1 Cl2 92.09(3) . . ?
N3 Ru1 Ru1 115.54(8) . 2 ?
N2 Ru1 Ru1 120.44(8) . 2 ?
N1 Ru1 Ru1 55.42(7) . 2 ?
N1 Ru1 Ru1 54.64(7) 2 2 ?
Cl1 Ru1 Ru1 130.27(3) . 2 ?
Cl2 Ru1 Ru1 58.359(19) . 2 ?
Ru1 Cl2 Ru1 63.28(4) . 2 ?
C14 N1 C11 104.7(3) . . ?
C14 N1 Ru1 141.2(2) . . ?
C11 N1 Ru1 105.2(2) . . ?
C14 N1 Ru1 100.9(2) . 2 ?
C11 N1 Ru1 140.2(2) . 2 ?
Ru1 N1 Ru1 69.94(8) . 2 ?
C1 N2 C5 118.7(3) . . ?
C1 N2 Ru1 114.7(2) . . ?
C5 N2 Ru1 126.5(2) . . ?
C18 N3 C15 119.2(3) . . ?
C18 N3 Ru1 127.4(3) . . ?
C15 N3 Ru1 113.3(2) . . ?
N2 C1 C2 120.6(3) . . ?
N2 C1 C11 116.4(3) . . ?
C2 C1 C11 122.8(3) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
C2 C3 C4 118.6(3) . . ?
C2 C3 H3A 120.7 . . ?
C4 C3 H3A 120.7 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
N2 C5 C4 122.4(3) . . ?
N2 C5 H5A 118.8 . . ?
C4 C5 H5A 118.8 . . ?
C12 C11 N1 110.3(3) . . ?
C12 C11 C1 125.6(3) . . ?
N1 C11 C1 121.5(3) . . ?
C11 C12 C13 107.4(3) . . ?
C11 C12 H12A 126.3 . . ?
C13 C12 H12A 126.3 . . ?
C14 C13 C12 107.2(4) . . ?
C14 C13 H13A 126.4 . . ?
C12 C13 H13A 126.4 . . ?
C13 C14 N1 110.3(3) . . ?
C13 C14 C15 125.2(3) . 2 ?
N1 C14 C15 123.2(3) . 2 ?
N3 C15 C16 120.4(3) . . ?
N3 C15 C14 115.8(3) . 2 ?
C16 C15 C14 123.8(4) . 2 ?
C15 C16 C26 119.8(4) . . ?
C15 C16 H16A 120.1 . . ?
C26 C16 H16A 120.1 . . ?
C26 C17 C18 118.8(4) . . ?
C26 C17 H17A 120.6 . . ?
C18 C17 H17A 120.6 . . ?
N3 C18 C17 122.3(4) . . ?
N3 C18 H18A 118.9 . . ?
C17 C18 H18A 118.9 . . ?
C17 C26 C16 119.5(4) . . ?
C17 C26 H26A 120.2 . . ?
C16 C26 H26A 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N2 C1 C2 1.3(5) . . . . ?
Ru1 N2 C1 C2 178.9(3) . . . . ?
C5 N2 C1 C11 176.8(3) . . . . ?
Ru1 N2 C1 C11 -5.6(4) . . . . ?
N2 C1 C2 C3 -0.7(6) . . . . ?
C11 C1 C2 C3 -175.9(4) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C1 N2 C5 C4 -1.4(6) . . . . ?
Ru1 N2 C5 C4 -178.7(3) . . . . ?
C3 C4 C5 N2 0.7(6) . . . . ?
C14 N1 C11 C12 1.7(5) . . . . ?
Ru1 N1 C11 C12 156.7(3) . . . . ?
Ru1 N1 C11 C12 -126.6(4) 2 . . . ?
C14 N1 C11 C1 -161.1(3) . . . . ?
Ru1 N1 C11 C1 -6.1(4) . . . . ?
Ru1 N1 C11 C1 70.6(5) 2 . . . ?
N2 C1 C11 C12 -151.8(4) . . . . ?
C2 C1 C11 C12 23.6(7) . . . . ?
N2 C1 C11 N1 8.3(5) . . . . ?
C2 C1 C11 N1 -176.3(3) . . . . ?
N1 C11 C12 C13 -0.1(6) . . . . ?
C1 C11 C12 C13 161.8(4) . . . . ?
C11 C12 C13 C14 -1.5(6) . . . . ?
C12 C13 C14 N1 2.7(6) . . . . ?
C12 C13 C14 C15 170.2(4) . . . 2 ?
C11 N1 C14 C13 -2.7(5) . . . . ?
Ru1 N1 C14 C13 -142.1(4) . . . . ?
Ru1 N1 C14 C13 146.5(3) 2 . . . ?
C11 N1 C14 C15 -170.5(4) . . . 2 ?
Ru1 N1 C14 C15 50.1(6) . . . 2 ?
Ru1 N1 C14 C15 -21.3(4) 2 . . 2 ?
C18 N3 C15 C16 -2.3(5) . . . . ?
Ru1 N3 C15 C16 176.5(3) . . . . ?
C18 N3 C15 C14 175.2(3) . . . 2 ?
Ru1 N3 C15 C14 -6.0(4) . . . 2 ?
N3 C15 C16 C26 2.3(7) . . . . ?
C14 C15 C16 C26 -174.9(4) 2 . . . ?
C15 N3 C18 C17 0.3(5) . . . . ?
Ru1 N3 C18 C17 -178.3(3) . . . . ?
C26 C17 C18 N3 1.6(6) . . . . ?
C18 C17 C26 C16 -1.5(7) . . . . ?
C15 C16 C26 C17 -0.4(7) . . . . ?

_refine_diff_density_max         1.601
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.093

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1991955'
loop_
_audit_author_name
_audit_author_address
Kang
;csu
China
;
_audit_update_record             
;
2020-03-22 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;
_audit_creation_date             2020-03-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C14 H10 N3 Ru0.333'
_chemical_formula_sum            'C14 H10 N3 Ru0.33'
_chemical_formula_weight         253.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   18.0733(8)
_cell_length_b                   18.0733(8)
_cell_length_c                   18.3272(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5184.4(6)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    4520
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      1.89
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.907
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2334
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28139
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.531
_diffrn_reflns_theta_min         1.711
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2635
_reflns_number_total             3194
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.415
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         3194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0640P)²+6.7879P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1141
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(Ru)=0.33333*(1-FVAR(2))
 Sof(Ru01)=0.33333*FVAR(2)
3.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C4A(H4A), C11B(H11B), C8C(H8C), C12D(H12D), C13E(H13E), C7F(H7F),
 C3G(H3G), C1H(H1H), C2I(H2I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.6667 0.3333 0.54533(2) 0.02722(12) Uani 0.9026(14) 3 d S T P A 1
N2 N 0.58866(12) 0.37610(12) 0.59730(10) 0.0333(4) Uani 1 1 d . . . . .
N3 N 0.69862(12) 0.44198(12) 0.48590(11) 0.0362(4) Uani 1 1 d . . . . .
N1 N 0.54582(13) 0.25546(13) 0.71850(11) 0.0407(5) Uani 1 1 d . . . . .
C6 C 0.52043(15) 0.34965(15) 0.64367(13) 0.0370(5) Uani 1 1 d . . . . .
C5 C 0.48995(15) 0.27851(15) 0.69435(13) 0.0374(5) Uani 1 1 d . . . . .
C9 C 0.59722(16) 0.44783(15) 0.56288(13) 0.0386(5) Uani 1 1 d . . . . .
C10 C 0.65862(15) 0.48572(15) 0.50518(13) 0.0376(5) Uani 1 1 d . . . . .
C14 C 0.75558(17) 0.47312(17) 0.43057(15) 0.0471(6) Uani 1 1 d . . . . .
H14 H 0.7837 0.4438 0.4176 0.057 Uiso 1 1 calc R U . . .
C4A C 0.40532(17) 0.23696(18) 0.71910(16) 0.0485(6) Uani 1 1 d . . . . .
H4A H 0.3680 0.2553 0.7040 0.058 Uiso 1 1 calc R U . . .
C11B C 0.67558(19) 0.56071(16) 0.46825(16) 0.0493(6) Uani 1 1 d . . . . .
H11B H 0.6477 0.5900 0.4819 0.059 Uiso 1 1 calc R U . . .
C8C C 0.5360(2) 0.46713(19) 0.58773(16) 0.0544(7) Uani 1 1 d . . . . .
H8C H 0.5292 0.5127 0.5731 0.065 Uiso 1 1 calc R U . . .
C12D C 0.7333(2) 0.59053(17) 0.41204(17) 0.0566(7) Uani 1 1 d . . . . .
H12D H 0.7450 0.6402 0.3873 0.068 Uiso 1 1 calc R U . . .
C13E C 0.77409(19) 0.54566(18) 0.39250(17) 0.0549(7) Uani 1 1 d . . . . .
H13E H 0.8132 0.5644 0.3543 0.066 Uiso 1 1 calc R U . . .
C7F C 0.48728(19) 0.4051(2) 0.63858(17) 0.0529(7) Uani 1 1 d . . . . .
H7F H 0.4411 0.4010 0.6646 0.063 Uiso 1 1 calc R U . . .
C3G C 0.37776(19) 0.1686(2) 0.76609(16) 0.0564(7) Uani 1 1 d . . . . .
H3G H 0.3216 0.1400 0.7826 0.068 Uiso 1 1 calc R U . . .
C1H C 0.51738(19) 0.18826(17) 0.76352(15) 0.0494(6) Uani 1 1 d . . . . .
H1H H 0.5556 0.1712 0.7789 0.059 Uiso 1 1 calc R U . . .
C2I C 0.4341(2) 0.14311(18) 0.78821(16) 0.0567(7) Uani 1 1 d . . . . .
H2I H 0.4166 0.0965 0.8192 0.068 Uiso 1 1 calc R U . . .
Ru Ru 0.6667 0.3333 0.6659(4) 0.079(2) Uani 0.0974(14) 3 d S T P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 N2 2.1406(19) 2_655 ?
Ru01 N2 2.1406(19) . ?
Ru01 N2 2.1406(19) 3_665 ?
Ru01 N3 2.0596(19) 3_665 ?
Ru01 N3 2.0595(19) . ?
Ru01 N3 2.0595(19) 2_655 ?
N2 C6 1.372(3) . ?
N2 C9 1.379(3) . ?
N2 Ru 2.292(5) . ?
N3 C10 1.358(3) . ?
N3 C14 1.351(3) . ?
N1 C5 1.345(3) . ?
N1 C1H 1.340(3) . ?
N1 Ru 2.147(4) . ?
C6 C5 1.453(3) . ?
C6 C7F 1.405(3) . ?
C5 C4A 1.400(3) . ?
C9 C10 1.435(3) . ?
C9 C8C 1.392(4) . ?
C10 C11B 1.405(3) . ?
C14 H14 0.9300 . ?
C14 C13E 1.371(4) . ?
C4A H4A 0.9300 . ?
C4A C3G 1.379(4) . ?
C11B H11B 0.9300 . ?
C11B C12D 1.370(4) . ?
C8C H8C 0.9300 . ?
C8C C7F 1.383(4) . ?
C12D H12D 0.9300 . ?
C12D C13E 1.388(4) . ?
C13E H13E 0.9300 . ?
C7F H7F 0.9300 . ?
C3G H3G 0.9300 . ?
C3G C2I 1.371(5) . ?
C1H H1H 0.9300 . ?
C1H C2I 1.382(4) . ?
C2I H2I 0.9300 . ?
Ru N2 2.292(5) 2_655 ?
Ru N2 2.292(5) 3_665 ?
Ru N1 2.146(4) 2_655 ?
Ru N1 2.146(4) 3_665 ?

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 Ru01 N2 101.71(6) 3_665 . ?
N2 Ru01 N2 101.71(6) 2_655 3_665 ?
N2 Ru01 N2 101.71(6) 2_655 . ?
N3 Ru01 N2 79.19(7) 3_665 3_665 ?
N3 Ru01 N2 84.26(7) 2_655 . ?
N3 Ru01 N2 79.18(7) 2_655 2_655 ?
N3 Ru01 N2 79.19(7) . . ?
N3 Ru01 N2 173.57(7) . 2_655 ?
N3 Ru01 N2 84.25(7) 3_665 2_655 ?
N3 Ru01 N2 173.57(7) 2_655 3_665 ?
N3 Ru01 N2 84.26(7) . 3_665 ?
N3 Ru01 N2 173.57(7) 3_665 . ?
N3 Ru01 N3 94.62(7) 2_655 . ?
N3 Ru01 N3 94.62(8) 3_665 . ?
N3 Ru01 N3 94.62(8) 3_665 2_655 ?
C6 N2 Ru01 142.13(16) . . ?
C6 N2 C9 105.65(19) . . ?
C6 N2 Ru 98.1(2) . . ?
C9 N2 Ru01 110.57(15) . . ?
C9 N2 Ru 140.27(16) . . ?
C10 N3 Ru01 116.13(15) . . ?
C14 N3 Ru01 125.88(17) . . ?
C14 N3 C10 118.0(2) . . ?
C5 N1 Ru 108.93(19) . . ?
C1H N1 C5 118.4(2) . . ?
C1H N1 Ru 132.4(2) . . ?
N2 C6 C5 125.5(2) . . ?
N2 C6 C7F 109.9(2) . . ?
C7F C6 C5 124.5(2) . . ?
N1 C5 C6 118.2(2) . . ?
N1 C5 C4A 121.0(2) . . ?
C4A C5 C6 120.7(2) . . ?
N2 C9 C10 118.8(2) . . ?
N2 C9 C8C 110.9(2) . . ?
C8C C9 C10 130.0(2) . . ?
N3 C10 C9 115.1(2) . . ?
N3 C10 C11B 120.9(2) . . ?
C11B C10 C9 124.0(2) . . ?
N3 C14 H14 118.3 . . ?
N3 C14 C13E 123.4(3) . . ?
C13E C14 H14 118.3 . . ?
C5 C4A H4A 120.3 . . ?
C3G C4A C5 119.4(3) . . ?
C3G C4A H4A 120.3 . . ?
C10 C11B H11B 120.1 . . ?
C12D C11B C10 119.8(3) . . ?
C12D C11B H11B 120.1 . . ?
C9 C8C H8C 126.8 . . ?
C7F C8C C9 106.3(2) . . ?
C7F C8C H8C 126.8 . . ?
C11B C12D H12D 120.4 . . ?
C11B C12D C13E 119.1(3) . . ?
C13E C12D H12D 120.4 . . ?
C14 C13E C12D 118.7(3) . . ?
C14 C13E H13E 120.6 . . ?
C12D C13E H13E 120.6 . . ?
C6 C7F H7F 126.4 . . ?
C8C C7F C6 107.3(2) . . ?
C8C C7F H7F 126.4 . . ?
C4A C3G H3G 120.3 . . ?
C2I C3G C4A 119.3(3) . . ?
C2I C3G H3G 120.3 . . ?
N1 C1H H1H 118.4 . . ?
N1 C1H C2I 123.2(3) . . ?
C2I C1H H1H 118.4 . . ?
C3G C2I C1H 118.5(3) . . ?
C3G C2I H2I 120.7 . . ?
C1H C2I H2I 120.7 . . ?
N2 Ru N2 92.8(2) 2_655 3_665 ?
N2 Ru N2 92.8(2) 2_655 . ?
N2 Ru N2 92.8(2) 3_665 . ?
N1 Ru N2 82.63(8) 2_655 2_655 ?
N1 Ru N2 173.5(4) 2_655 . ?
N1 Ru N2 82.63(8) . . ?
N1 Ru N2 82.63(8) 3_665 3_665 ?
N1 Ru N2 82.75(8) 3_665 . ?
N1 Ru N2 173.5(4) . 3_665 ?
N1 Ru N2 173.5(4) 3_665 2_655 ?
N1 Ru N2 82.76(8) 2_655 3_665 ?
N1 Ru N2 82.75(8) . 2_655 ?
N1 Ru N1 101.4(2) 2_655 3_665 ?
N1 Ru N1 101.4(2) 3_665 . ?
N1 Ru N1 101.4(2) 2_655 . ?

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
Ru01 N2 C6 C5 20.7(4) . . . . ?
Ru01 N2 C6 C7F -163.2(2) . . . . ?
Ru01 N2 C9 C10 -5.2(3) . . . . ?
Ru01 N2 C9 C8C 169.46(19) . . . . ?
Ru01 N3 C10 C9 -2.1(3) . . . . ?
Ru01 N3 C10 C11B -179.96(19) . . . . ?
Ru01 N3 C14 C13E 179.6(2) . . . . ?
N2 C6 C5 N1 25.6(3) . . . . ?
N2 C6 C5 C4A -156.4(2) . . . . ?
N2 C6 C7F C8C 0.2(3) . . . . ?
N2 C9 C10 N3 5.0(3) . . . . ?
N2 C9 C10 C11B -177.2(2) . . . . ?
N2 C9 C8C C7F -0.6(3) . . . . ?
N3 C10 C11B C12D -0.1(4) . . . . ?
N3 C14 C13E C12D 0.9(5) . . . . ?
N1 C5 C4A C3G -3.3(4) . . . . ?
N1 C1H C2I C3G -0.5(4) . . . . ?
C6 N2 C9 C10 -173.9(2) . . . . ?
C6 N2 C9 C8C 0.7(3) . . . . ?
C6 C5 C4A C3G 178.8(2) . . . . ?
C5 N1 C1H C2I -2.1(4) . . . . ?
C5 C6 C7F C8C 176.4(2) . . . . ?
C5 C4A C3G C2I 0.6(4) . . . . ?
C9 N2 C6 C5 -176.7(2) . . . . ?
C9 N2 C6 C7F -0.6(3) . . . . ?
C9 C10 C11B C12D -177.7(3) . . . . ?
C9 C8C C7F C6 0.3(4) . . . . ?
C10 N3 C14 C13E -0.9(4) . . . . ?
C10 C9 C8C C7F 173.2(3) . . . . ?
C10 C11B C12D C13E 0.1(5) . . . . ?
C14 N3 C10 C9 178.3(2) . . . . ?
C14 N3 C10 C11B 0.5(4) . . . . ?
C4A C3G C2I C1H 1.2(4) . . . . ?
C11B C12D C13E C14 -0.5(5) . . . . ?
C8C C9 C10 N3 -168.4(3) . . . . ?
C8C C9 C10 C11B 9.4(5) . . . . ?
C7F C6 C5 N1 -150.0(3) . . . . ?
C7F C6 C5 C4A 28.0(4) . . . . ?
C1H N1 C5 C6 -178.0(2) . . . . ?
C1H N1 C5 C4A 4.0(4) . . . . ?
Ru N2 C6 C5 -28.9(3) . . . . ?
Ru N2 C6 C7F 147.2(2) . . . . ?
Ru N2 C9 C10 61.7(4) . . . . ?
Ru N2 C9 C8C -123.6(4) . . . . ?
Ru N1 C5 C6 -3.0(3) . . . . ?
Ru N1 C5 C4A 179.1(3) . . . . ?
Ru N1 C1H C2I -175.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_kangsr_4_0m
_database_code_depnum_ccdc_archive 'CCDC 1974117'
loop_
_audit_author_name
_audit_author_address
Shirui.Kang
;csu
China
;
_audit_update_record             
;
2019-12-26 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H20 I7 N6 Ru2'
_chemical_formula_weight         1530.94

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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   14.1146(12)
_cell_length_b                   18.9344(15)
_cell_length_c                   16.0229(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.470(5)
_cell_angle_gamma                90.00
_cell_volume                     3866.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9892
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      25.25

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    2.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2756
_exptl_absorpt_coefficient_mu    6.399
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49928
_diffrn_reflns_av_R_equivalents  0.1285
_diffrn_reflns_av_sigmaI/netI    0.0843
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         25.52
_reflns_number_total             7084
_reflns_number_gt                4036
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.1256P)²+13.0384P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7084
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1345
_refine_ls_R_factor_gt           0.0702
_refine_ls_wR_factor_ref         0.2305
_refine_ls_wR_factor_gt          0.1905
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.58892(9) 0.85437(6) 0.73998(8) 0.0350(3) Uani 1 1 d . . .
Ru2 Ru 0.43104(9) 0.85874(6) 0.77253(8) 0.0331(3) Uani 1 1 d . . .
I1 I 0.49631(7) 0.73079(5) 0.74476(7) 0.0455(3) Uani 1 1 d . . .
I2 I 0.38896(9) 0.81535(6) 0.90873(7) 0.0541(3) Uani 1 1 d . . .
I3 I 0.62428(10) 0.81966(6) 0.59734(8) 0.0578(4) Uani 1 1 d . . .
I4 I -0.00921(10) 0.65325(7) 0.73548(9) 0.0680(4) Uani 1 1 d . . .
I5 I 0.0422(2) 0.95598(9) 0.8084(2) 0.1478(10) Uani 1 1 d . . .
I6 I 0.01000(9) 0.80570(7) 0.76520(8) 0.0654(4) Uani 1 1 d . . .
I7 I 0.00106(15) 0.98558(10) 0.58367(16) 0.1259(8) Uani 1 1 d . . .
N1 N 0.7218(10) 0.8021(7) 0.8380(9) 0.046(3) Uani 1 1 d . . .
N2 N 0.5826(10) 0.8954(6) 0.8656(8) 0.039(3) Uani 1 1 d . . .
N3 N 0.3893(10) 0.9590(6) 0.7900(9) 0.041(3) Uani 1 1 d . . .
N4 N 0.2881(10) 0.8248(7) 0.6670(9) 0.048(3) Uani 1 1 d . . .
N5 N 0.4486(11) 0.9060(7) 0.6561(10) 0.049(3) Uani 1 1 d . . .
N6 N 0.6524(12) 0.9522(7) 0.7428(11) 0.059(4) Uani 1 1 d . . .
C1 C 0.7514(14) 0.9734(10) 0.7929(15) 0.072(6) Uani 1 1 d . . .
H1A H 0.7997 0.9403 0.8303 0.086 Uiso 1 1 calc R . .
C2 C 0.784(2) 1.0379(11) 0.7921(19) 0.091(8) Uani 1 1 d . . .
H2A H 0.8541 1.0491 0.8282 0.110 Uiso 1 1 calc R . .
C3 C 0.719(3) 1.0879(14) 0.740(2) 0.116(11) Uani 1 1 d . . .
H3A H 0.7423 1.1336 0.7395 0.139 Uiso 1 1 calc R . .
C4 C 0.614(2) 1.0695(10) 0.6879(18) 0.094(8) Uani 1 1 d . . .
H4A H 0.5665 1.1035 0.6518 0.113 Uiso 1 1 calc R . .
C5 C 0.5805(15) 1.0009(7) 0.6892(13) 0.053(4) Uani 1 1 d . . .
C6 C 0.4788(18) 0.9739(9) 0.6367(15) 0.070(6) Uani 1 1 d . . .
C7 C 0.4015(19) 0.9948(11) 0.5494(16) 0.082(7) Uani 1 1 d . . .
H7A H 0.4020 1.0366 0.5191 0.099 Uiso 1 1 calc R . .
C8 C 0.326(2) 0.9439(14) 0.5165(16) 0.092(8) Uani 1 1 d . . .
H8A H 0.2654 0.9456 0.4611 0.111 Uiso 1 1 calc R . .
C9 C 0.3541(14) 0.8911(10) 0.5784(13) 0.061(5) Uani 1 1 d . . .
C10 C 0.2822(13) 0.8370(9) 0.5835(11) 0.051(4) Uani 1 1 d . . .
C11 C 0.2037(15) 0.8068(14) 0.5051(12) 0.085(7) Uani 1 1 d . . .
H11A H 0.1979 0.8183 0.4467 0.102 Uiso 1 1 calc R . .
C12 C 0.1337(16) 0.7594(15) 0.5149(14) 0.093(8) Uani 1 1 d . . .
H12A H 0.0838 0.7357 0.4642 0.112 Uiso 1 1 calc R . .
C13 C 0.1414(15) 0.7491(11) 0.6009(15) 0.077(6) Uani 1 1 d . . .
H13A H 0.0936 0.7196 0.6095 0.093 Uiso 1 1 calc R . .
C14 C 0.2175(12) 0.7810(9) 0.6747(13) 0.058(5) Uani 1 1 d . . .
H14A H 0.2212 0.7723 0.7332 0.069 Uiso 1 1 calc R . .
C15 C 0.7820(12) 0.7523(8) 0.8240(12) 0.050(4) Uani 1 1 d . . .
H15A H 0.7778 0.7474 0.7648 0.060 Uiso 1 1 calc R . .
C16 C 0.8480(12) 0.7093(9) 0.8909(14) 0.064(5) Uani 1 1 d . . .
H16A H 0.8870 0.6752 0.8777 0.077 Uiso 1 1 calc R . .
C17 C 0.8564(13) 0.7174(10) 0.9829(12) 0.058(5) Uani 1 1 d . . .
H17A H 0.9007 0.6887 1.0309 0.070 Uiso 1 1 calc R . .
C18 C 0.7975(12) 0.7686(8) 0.9974(10) 0.047(4) Uani 1 1 d . . .
H18A H 0.8022 0.7755 1.0566 0.056 Uiso 1 1 calc R . .
C19 C 0.7298(12) 0.8109(8) 0.9247(11) 0.046(4) Uani 1 1 d . . .
C20 C 0.6738(12) 0.8687(8) 0.9376(11) 0.045(4) Uani 1 1 d . . .
C21 C 0.7144(13) 0.9185(9) 1.0041(12) 0.054(4) Uani 1 1 d . . .
H21A H 0.7754 0.9142 1.0586 0.064 Uiso 1 1 calc R . .
C22 C 0.6482(14) 0.9781(9) 0.9765(12) 0.057(5) Uani 1 1 d . . .
H22A H 0.6575 1.0201 1.0092 0.068 Uiso 1 1 calc R . .
C23 C 0.5683(12) 0.9627(8) 0.8935(11) 0.042(4) Uani 1 1 d . . .
C24 C 0.4659(12) 1.0006(7) 0.8446(11) 0.039(4) Uani 1 1 d . . .
C25 C 0.4521(16) 1.0708(8) 0.8613(13) 0.065(5) Uani 1 1 d . . .
H25A H 0.5083 1.0986 0.8997 0.078 Uiso 1 1 calc R . .
C26 C 0.3525(16) 1.0975(9) 0.8188(14) 0.064(5) Uani 1 1 d . . .
H26A H 0.3390 1.1439 0.8290 0.077 Uiso 1 1 calc R . .
C27 C 0.2718(17) 1.0544(9) 0.7603(16) 0.075(6) Uani 1 1 d . . .
H27A H 0.2037 1.0716 0.7300 0.090 Uiso 1 1 calc R . .
C28 C 0.2941(14) 0.9873(9) 0.7484(13) 0.059(5) Uani 1 1 d . . .
H28A H 0.2396 0.9589 0.7086 0.071 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N6 2.050(13) . ?
Ru1 N5 2.096(14) . ?
Ru1 N1 2.104(14) . ?
Ru1 N2 2.195(11) . ?
Ru1 Ru2 2.4988(15) . ?
Ru1 I3 2.6241(14) . ?
Ru1 I1 2.6974(14) . ?
Ru2 N3 2.042(12) . ?
Ru2 N4 2.100(14) . ?
Ru2 N2 2.131(13) . ?
Ru2 N5 2.178(12) . ?
Ru2 I2 2.6278(14) . ?
Ru2 I1 2.6961(14) . ?
I4 I6 2.9192(19) . ?
I5 I6 2.918(2) . ?
I7 I7 2.724(5) 3_576 ?
N1 C15 1.351(18) . ?
N1 C19 1.355(19) . ?
N2 C23 1.394(18) . ?
N2 C20 1.40(2) . ?
N3 C24 1.320(19) . ?
N3 C28 1.33(2) . ?
N4 C10 1.323(18) . ?
N4 C14 1.343(19) . ?
N5 C9 1.41(2) . ?
N5 C6 1.43(2) . ?
N6 C1 1.34(2) . ?
N6 C5 1.37(2) . ?
C1 C2 1.31(3) . ?
C2 C3 1.33(4) . ?
C3 C4 1.39(3) . ?
C4 C5 1.38(2) . ?
C5 C6 1.41(3) . ?
C6 C7 1.41(3) . ?
C7 C8 1.36(3) . ?
C8 C9 1.34(3) . ?
C9 C10 1.47(2) . ?
C10 C11 1.39(2) . ?
C11 C12 1.39(3) . ?
C12 C13 1.35(3) . ?
C13 C14 1.35(2) . ?
C15 C16 1.35(2) . ?
C16 C17 1.43(2) . ?
C17 C18 1.36(2) . ?
C18 C19 1.40(2) . ?
C19 C20 1.42(2) . ?
C20 C21 1.35(2) . ?
C21 C22 1.41(2) . ?
C22 C23 1.35(2) . ?
C23 C24 1.50(2) . ?
C24 C25 1.39(2) . ?
C25 C26 1.37(3) . ?
C26 C27 1.39(3) . ?
C27 C28 1.34(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Ru1 N5 82.9(6) . . ?
N6 Ru1 N1 99.6(6) . . ?
N5 Ru1 N1 172.2(4) . . ?
N6 Ru1 N2 81.3(5) . . ?
N5 Ru1 N2 91.4(5) . . ?
N1 Ru1 N2 81.8(5) . . ?
N6 Ru1 Ru2 112.7(3) . . ?
N5 Ru1 Ru2 55.7(3) . . ?
N1 Ru1 Ru2 116.7(3) . . ?
N2 Ru1 Ru2 53.5(3) . . ?
N6 Ru1 I3 90.0(3) . . ?
N5 Ru1 I3 92.2(3) . . ?
N1 Ru1 I3 95.1(3) . . ?
N2 Ru1 I3 170.2(3) . . ?
Ru2 Ru1 I3 135.30(6) . . ?
N6 Ru1 I1 174.8(3) . . ?
N5 Ru1 I1 95.0(3) . . ?
N1 Ru1 I1 81.9(3) . . ?
N2 Ru1 I1 94.0(3) . . ?
Ru2 Ru1 I1 62.37(4) . . ?
I3 Ru1 I1 94.79(5) . . ?
N3 Ru2 N4 99.3(5) . . ?
N3 Ru2 N2 82.2(5) . . ?
N4 Ru2 N2 172.4(4) . . ?
N3 Ru2 N5 83.2(5) . . ?
N4 Ru2 N5 81.9(5) . . ?
N2 Ru2 N5 90.9(5) . . ?
N3 Ru2 Ru1 113.3(3) . . ?
N4 Ru2 Ru1 117.1(3) . . ?
N2 Ru2 Ru1 55.9(3) . . ?
N5 Ru2 Ru1 52.7(3) . . ?
N3 Ru2 I2 89.7(3) . . ?
N4 Ru2 I2 95.3(3) . . ?
N2 Ru2 I2 92.2(3) . . ?
N5 Ru2 I2 171.8(3) . . ?
Ru1 Ru2 I2 134.69(6) . . ?
N3 Ru2 I1 175.6(3) . . ?
N4 Ru2 I1 82.5(3) . . ?
N2 Ru2 I1 95.5(3) . . ?
N5 Ru2 I1 93.1(3) . . ?
Ru1 Ru2 I1 62.43(4) . . ?
I2 Ru2 I1 94.09(5) . . ?
Ru2 I1 Ru1 55.20(4) . . ?
I5 I6 I4 175.69(9) . . ?
C15 N1 C19 118.3(15) . . ?
C15 N1 Ru1 128.9(11) . . ?
C19 N1 Ru1 111.2(10) . . ?
C23 N2 C20 105.9(12) . . ?
C23 N2 Ru2 106.3(10) . . ?
C20 N2 Ru2 138.5(10) . . ?
C23 N2 Ru1 133.3(10) . . ?
C20 N2 Ru1 104.0(8) . . ?
Ru2 N2 Ru1 70.6(4) . . ?
C24 N3 C28 117.0(14) . . ?
C24 N3 Ru2 116.4(10) . . ?
C28 N3 Ru2 126.5(12) . . ?
C10 N4 C14 118.3(15) . . ?
C10 N4 Ru2 112.5(11) . . ?
C14 N4 Ru2 127.5(11) . . ?
C9 N5 C6 104.3(15) . . ?
C9 N5 Ru1 138.5(11) . . ?
C6 N5 Ru1 105.7(12) . . ?
C9 N5 Ru2 105.1(9) . . ?
C6 N5 Ru2 135.2(11) . . ?
Ru1 N5 Ru2 71.5(4) . . ?
C1 N6 C5 118.4(15) . . ?
C1 N6 Ru1 128.2(14) . . ?
C5 N6 Ru1 113.3(11) . . ?
C2 C1 N6 124(2) . . ?
C1 C2 C3 121(3) . . ?
C2 C3 C4 118(2) . . ?
C5 C4 C3 120(2) . . ?
N6 C5 C4 118.4(19) . . ?
N6 C5 C6 114.8(14) . . ?
C4 C5 C6 126.7(19) . . ?
C7 C6 C5 130.1(18) . . ?
C7 C6 N5 106.9(19) . . ?
C5 C6 N5 121.2(17) . . ?
C8 C7 C6 109.2(18) . . ?
C9 C8 C7 108(2) . . ?
C8 C9 N5 111.8(19) . . ?
C8 C9 C10 125(2) . . ?
N5 C9 C10 120.4(15) . . ?
N4 C10 C11 121.4(16) . . ?
N4 C10 C9 115.6(15) . . ?
C11 C10 C9 122.5(16) . . ?
C10 C11 C12 119.4(17) . . ?
C13 C12 C11 117(2) . . ?
C12 C13 C14 120.9(18) . . ?
N4 C14 C13 122.6(17) . . ?
C16 C15 N1 124.0(16) . . ?
C15 C16 C17 118.4(15) . . ?
C18 C17 C16 117.7(16) . . ?
C17 C18 C19 120.9(15) . . ?
N1 C19 C18 120.7(14) . . ?
N1 C19 C20 116.0(15) . . ?
C18 C19 C20 123.0(15) . . ?
C21 C20 N2 109.0(14) . . ?
C21 C20 C19 125.5(16) . . ?
N2 C20 C19 122.1(14) . . ?
C20 C21 C22 108.2(15) . . ?
C23 C22 C21 107.2(14) . . ?
C22 C23 N2 109.7(14) . . ?
C22 C23 C24 128.2(14) . . ?
N2 C23 C24 120.8(14) . . ?
N3 C24 C25 123.9(16) . . ?
N3 C24 C23 113.0(12) . . ?
C25 C24 C23 122.9(15) . . ?
C26 C25 C24 117.2(17) . . ?
C25 C26 C27 119.3(16) . . ?
C28 C27 C26 118.6(19) . . ?
N3 C28 C27 124.0(19) . . ?

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
N6 Ru1 Ru2 N3 2.8(7) . . . . ?
N5 Ru1 Ru2 N3 -60.7(6) . . . . ?
N1 Ru1 Ru2 N3 117.1(5) . . . . ?
N2 Ru1 Ru2 N3 61.9(5) . . . . ?
I3 Ru1 Ru2 N3 -112.3(4) . . . . ?
I1 Ru1 Ru2 N3 -179.1(4) . . . . ?
N6 Ru1 Ru2 N4 117.4(6) . . . . ?
N5 Ru1 Ru2 N4 54.0(6) . . . . ?
N1 Ru1 Ru2 N4 -128.2(6) . . . . ?
N2 Ru1 Ru2 N4 176.6(5) . . . . ?
I3 Ru1 Ru2 N4 2.3(4) . . . . ?
I1 Ru1 Ru2 N4 -64.4(4) . . . . ?
N6 Ru1 Ru2 N2 -59.2(6) . . . . ?
N5 Ru1 Ru2 N2 -122.6(6) . . . . ?
N1 Ru1 Ru2 N2 55.2(5) . . . . ?
I3 Ru1 Ru2 N2 -174.3(4) . . . . ?
I1 Ru1 Ru2 N2 119.0(4) . . . . ?
N6 Ru1 Ru2 N5 63.5(7) . . . . ?
N1 Ru1 Ru2 N5 177.8(6) . . . . ?
N2 Ru1 Ru2 N5 122.6(6) . . . . ?
I3 Ru1 Ru2 N5 -51.6(5) . . . . ?
I1 Ru1 Ru2 N5 -118.4(4) . . . . ?
N6 Ru1 Ru2 I2 -112.0(5) . . . . ?
N5 Ru1 Ru2 I2 -175.4(5) . . . . ?
N1 Ru1 Ru2 I2 2.4(4) . . . . ?
N2 Ru1 Ru2 I2 -52.8(4) . . . . ?
I3 Ru1 Ru2 I2 132.95(9) . . . . ?
I1 Ru1 Ru2 I2 66.21(7) . . . . ?
N6 Ru1 Ru2 I1 -178.2(5) . . . . ?
N5 Ru1 Ru2 I1 118.4(4) . . . . ?
N1 Ru1 Ru2 I1 -63.8(4) . . . . ?
N2 Ru1 Ru2 I1 -119.0(4) . . . . ?
I3 Ru1 Ru2 I1 66.74(7) . . . . ?
N3 Ru2 I1 Ru1 11(5) . . . . ?
N4 Ru2 I1 Ru1 125.9(3) . . . . ?
N2 Ru2 I1 Ru1 -46.7(3) . . . . ?
N5 Ru2 I1 Ru1 44.5(4) . . . . ?
I2 Ru2 I1 Ru1 -139.29(6) . . . . ?
N6 Ru1 I1 Ru2 19(5) . . . . ?
N5 Ru1 I1 Ru2 -46.9(3) . . . . ?
N1 Ru1 I1 Ru2 125.9(3) . . . . ?
N2 Ru1 I1 Ru2 44.8(3) . . . . ?
I3 Ru1 I1 Ru2 -139.57(6) . . . . ?
N6 Ru1 N1 C15 -107.4(12) . . . . ?
N5 Ru1 N1 C15 144(3) . . . . ?
N2 Ru1 N1 C15 172.9(13) . . . . ?
Ru2 Ru1 N1 C15 131.0(11) . . . . ?
I3 Ru1 N1 C15 -16.5(12) . . . . ?
I1 Ru1 N1 C15 77.6(12) . . . . ?
N6 Ru1 N1 C19 87.7(10) . . . . ?
N5 Ru1 N1 C19 -21(4) . . . . ?
N2 Ru1 N1 C19 8.0(9) . . . . ?
Ru2 Ru1 N1 C19 -33.9(10) . . . . ?
I3 Ru1 N1 C19 178.6(9) . . . . ?
I1 Ru1 N1 C19 -87.3(9) . . . . ?
N3 Ru2 N2 C23 5.8(9) . . . . ?
N4 Ru2 N2 C23 107(3) . . . . ?
N5 Ru2 N2 C23 88.8(9) . . . . ?
Ru1 Ru2 N2 C23 130.9(10) . . . . ?
I2 Ru2 N2 C23 -83.6(8) . . . . ?
I1 Ru2 N2 C23 -177.9(8) . . . . ?
N3 Ru2 N2 C20 145.6(14) . . . . ?
N4 Ru2 N2 C20 -113(3) . . . . ?
N5 Ru2 N2 C20 -131.4(13) . . . . ?
Ru1 Ru2 N2 C20 -89.3(13) . . . . ?
I2 Ru2 N2 C20 56.2(13) . . . . ?
I1 Ru2 N2 C20 -38.2(13) . . . . ?
N3 Ru2 N2 Ru1 -125.1(4) . . . . ?
N4 Ru2 N2 Ru1 -24(4) . . . . ?
N5 Ru2 N2 Ru1 -42.1(4) . . . . ?
I2 Ru2 N2 Ru1 145.5(2) . . . . ?
I1 Ru2 N2 Ru1 51.2(2) . . . . ?
N6 Ru1 N2 C23 32.3(14) . . . . ?
N5 Ru1 N2 C23 -50.3(14) . . . . ?
N1 Ru1 N2 C23 133.4(14) . . . . ?
Ru2 Ru1 N2 C23 -94.4(14) . . . . ?
I3 Ru1 N2 C23 61(3) . . . . ?
I1 Ru1 N2 C23 -145.4(13) . . . . ?
N6 Ru1 N2 C20 -96.3(10) . . . . ?
N5 Ru1 N2 C20 -178.9(9) . . . . ?
N1 Ru1 N2 C20 4.8(9) . . . . ?
Ru2 Ru1 N2 C20 137.0(10) . . . . ?
I3 Ru1 N2 C20 -67(2) . . . . ?
I1 Ru1 N2 C20 86.0(9) . . . . ?
N6 Ru1 N2 Ru2 126.7(5) . . . . ?
N5 Ru1 N2 Ru2 44.1(4) . . . . ?
N1 Ru1 N2 Ru2 -132.1(4) . . . . ?
I3 Ru1 N2 Ru2 155.7(17) . . . . ?
I1 Ru1 N2 Ru2 -51.0(2) . . . . ?
N4 Ru2 N3 C24 -171.5(10) . . . . ?
N2 Ru2 N3 C24 1.0(10) . . . . ?
N5 Ru2 N3 C24 -90.8(10) . . . . ?
Ru1 Ru2 N3 C24 -46.5(11) . . . . ?
I2 Ru2 N3 C24 93.3(10) . . . . ?
I1 Ru2 N3 C24 -57(5) . . . . ?
N4 Ru2 N3 C28 5.0(13) . . . . ?
N2 Ru2 N3 C28 177.5(13) . . . . ?
N5 Ru2 N3 C28 85.6(13) . . . . ?
Ru1 Ru2 N3 C28 129.9(11) . . . . ?
I2 Ru2 N3 C28 -90.3(12) . . . . ?
I1 Ru2 N3 C28 119(5) . . . . ?
N3 Ru2 N4 C10 91.1(11) . . . . ?
N2 Ru2 N4 C10 -9(4) . . . . ?
N5 Ru2 N4 C10 9.4(11) . . . . ?
Ru1 Ru2 N4 C10 -31.1(12) . . . . ?
I2 Ru2 N4 C10 -178.3(10) . . . . ?
I1 Ru2 N4 C10 -84.8(11) . . . . ?
N3 Ru2 N4 C14 -104.3(13) . . . . ?
N2 Ru2 N4 C14 155(3) . . . . ?
N5 Ru2 N4 C14 174.0(14) . . . . ?
Ru1 Ru2 N4 C14 133.5(12) . . . . ?
I2 Ru2 N4 C14 -13.7(13) . . . . ?
I1 Ru2 N4 C14 79.7(13) . . . . ?
N6 Ru1 N5 C9 144.1(15) . . . . ?
N1 Ru1 N5 C9 -107(4) . . . . ?
N2 Ru1 N5 C9 -134.8(15) . . . . ?
Ru2 Ru1 N5 C9 -92.2(15) . . . . ?
I3 Ru1 N5 C9 54.3(15) . . . . ?
I1 Ru1 N5 C9 -40.7(15) . . . . ?
N6 Ru1 N5 C6 9.3(10) . . . . ?
N1 Ru1 N5 C6 119(3) . . . . ?
N2 Ru1 N5 C6 90.4(10) . . . . ?
Ru2 Ru1 N5 C6 133.1(11) . . . . ?
I3 Ru1 N5 C6 -80.4(10) . . . . ?
I1 Ru1 N5 C6 -175.4(10) . . . . ?
N6 Ru1 N5 Ru2 -123.7(4) . . . . ?
N1 Ru1 N5 Ru2 -14(4) . . . . ?
N2 Ru1 N5 Ru2 -42.6(4) . . . . ?
I3 Ru1 N5 Ru2 146.5(2) . . . . ?
I1 Ru1 N5 Ru2 51.5(3) . . . . ?
N3 Ru2 N5 C9 -97.1(10) . . . . ?
N4 Ru2 N5 C9 3.3(10) . . . . ?
N2 Ru2 N5 C9 -179.1(10) . . . . ?
Ru1 Ru2 N5 C9 136.7(11) . . . . ?
I2 Ru2 N5 C9 -67(3) . . . . ?
I1 Ru2 N5 C9 85.3(10) . . . . ?
N3 Ru2 N5 C6 32.2(17) . . . . ?
N4 Ru2 N5 C6 132.7(17) . . . . ?
N2 Ru2 N5 C6 -49.8(17) . . . . ?
Ru1 Ru2 N5 C6 -94.0(17) . . . . ?
I2 Ru2 N5 C6 63(4) . . . . ?
I1 Ru2 N5 C6 -145.3(16) . . . . ?
N3 Ru2 N5 Ru1 126.2(5) . . . . ?
N4 Ru2 N5 Ru1 -133.4(4) . . . . ?
N2 Ru2 N5 Ru1 44.2(4) . . . . ?
I2 Ru2 N5 Ru1 157(2) . . . . ?
I1 Ru2 N5 Ru1 -51.4(3) . . . . ?
N5 Ru1 N6 C1 173.7(15) . . . . ?
N1 Ru1 N6 C1 1.2(15) . . . . ?
N2 Ru1 N6 C1 81.2(14) . . . . ?
Ru2 Ru1 N6 C1 125.5(13) . . . . ?
I3 Ru1 N6 C1 -94.1(14) . . . . ?
I1 Ru1 N6 C1 107(5) . . . . ?
N5 Ru1 N6 C5 -3.0(11) . . . . ?
N1 Ru1 N6 C5 -175.5(11) . . . . ?
N2 Ru1 N6 C5 -95.5(11) . . . . ?
Ru2 Ru1 N6 C5 -51.1(12) . . . . ?
I3 Ru1 N6 C5 89.3(10) . . . . ?
I1 Ru1 N6 C5 -69(6) . . . . ?
C5 N6 C1 C2 -1(3) . . . . ?
Ru1 N6 C1 C2 -177.9(15) . . . . ?
N6 C1 C2 C3 0(3) . . . . ?
C1 C2 C3 C4 1(4) . . . . ?
C2 C3 C4 C5 -1(4) . . . . ?
C1 N6 C5 C4 1(2) . . . . ?
Ru1 N6 C5 C4 178.2(13) . . . . ?
C1 N6 C5 C6 178.3(15) . . . . ?
Ru1 N6 C5 C6 -4.6(18) . . . . ?
C3 C4 C5 N6 0(3) . . . . ?
C3 C4 C5 C6 -176.9(19) . . . . ?
N6 C5 C6 C7 -148.3(19) . . . . ?
C4 C5 C6 C7 29(3) . . . . ?
N6 C5 C6 N5 15(2) . . . . ?
C4 C5 C6 N5 -168.5(17) . . . . ?
C9 N5 C6 C7 -0.4(17) . . . . ?
Ru1 N5 C6 C7 150.6(12) . . . . ?
Ru2 N5 C6 C7 -130.0(16) . . . . ?
C9 N5 C6 C5 -166.7(15) . . . . ?
Ru1 N5 C6 C5 -15.8(18) . . . . ?
Ru2 N5 C6 C5 64(2) . . . . ?
C5 C6 C7 C8 166.0(19) . . . . ?
N5 C6 C7 C8 1(2) . . . . ?
C6 C7 C8 C9 -2(2) . . . . ?
C7 C8 C9 N5 2(2) . . . . ?
C7 C8 C9 C10 161.2(18) . . . . ?
C6 N5 C9 C8 -0.7(18) . . . . ?
Ru1 N5 C9 C8 -135.9(15) . . . . ?
Ru2 N5 C9 C8 145.0(13) . . . . ?
C6 N5 C9 C10 -161.3(14) . . . . ?
Ru1 N5 C9 C10 64(2) . . . . ?
Ru2 N5 C9 C10 -15.5(17) . . . . ?
C14 N4 C10 C11 1(2) . . . . ?
Ru2 N4 C10 C11 167.6(15) . . . . ?
C14 N4 C10 C9 173.6(15) . . . . ?
Ru2 N4 C10 C9 -20.3(17) . . . . ?
C8 C9 C10 N4 -132(2) . . . . ?
N5 C9 C10 N4 26(2) . . . . ?
C8 C9 C10 C11 40(3) . . . . ?
N5 C9 C10 C11 -162.3(17) . . . . ?
N4 C10 C11 C12 -4(3) . . . . ?
C9 C10 C11 C12 -175.7(19) . . . . ?
C10 C11 C12 C13 5(3) . . . . ?
C11 C12 C13 C14 -3(3) . . . . ?
C10 N4 C14 C13 0(3) . . . . ?
Ru2 N4 C14 C13 -163.6(15) . . . . ?
C12 C13 C14 N4 1(3) . . . . ?
C19 N1 C15 C16 2(2) . . . . ?
Ru1 N1 C15 C16 -162.2(13) . . . . ?
N1 C15 C16 C17 -1(3) . . . . ?
C15 C16 C17 C18 0(3) . . . . ?
C16 C17 C18 C19 1(2) . . . . ?
C15 N1 C19 C18 -1(2) . . . . ?
Ru1 N1 C19 C18 165.6(11) . . . . ?
C15 N1 C19 C20 173.4(13) . . . . ?
Ru1 N1 C19 C20 -20.0(16) . . . . ?
C17 C18 C19 N1 0(2) . . . . ?
C17 C18 C19 C20 -174.4(15) . . . . ?
C23 N2 C20 C21 -2.0(16) . . . . ?
Ru2 N2 C20 C21 -141.8(12) . . . . ?
Ru1 N2 C20 C21 141.8(11) . . . . ?
C23 N2 C20 C19 -162.0(13) . . . . ?
Ru2 N2 C20 C19 58(2) . . . . ?
Ru1 N2 C20 C19 -18.2(16) . . . . ?
N1 C19 C20 C21 -129.0(17) . . . . ?
C18 C19 C20 C21 45(2) . . . . ?
N1 C19 C20 N2 28(2) . . . . ?
C18 C19 C20 N2 -158.0(14) . . . . ?
N2 C20 C21 C22 1.1(18) . . . . ?
C19 C20 C21 C22 160.3(15) . . . . ?
C20 C21 C22 C23 0.3(19) . . . . ?
C21 C22 C23 N2 -1.5(17) . . . . ?
C21 C22 C23 C24 165.2(14) . . . . ?
C20 N2 C23 C22 2.2(16) . . . . ?
Ru2 N2 C23 C22 155.8(10) . . . . ?
Ru1 N2 C23 C22 -125.8(13) . . . . ?
C20 N2 C23 C24 -165.7(12) . . . . ?
Ru2 N2 C23 C24 -12.1(15) . . . . ?
Ru1 N2 C23 C24 66.4(17) . . . . ?
C28 N3 C24 C25 1(2) . . . . ?
Ru2 N3 C24 C25 177.5(11) . . . . ?
C28 N3 C24 C23 175.8(12) . . . . ?
Ru2 N3 C24 C23 -7.4(15) . . . . ?
C22 C23 C24 N3 -151.6(15) . . . . ?
N2 C23 C24 N3 13.8(18) . . . . ?
C22 C23 C24 C25 24(2) . . . . ?
N2 C23 C24 C25 -171.1(13) . . . . ?
N3 C24 C25 C26 1(2) . . . . ?
C23 C24 C25 C26 -173.9(14) . . . . ?
C24 C25 C26 C27 -2(3) . . . . ?
C25 C26 C27 C28 1(3) . . . . ?
C24 N3 C28 C27 -1(2) . . . . ?
Ru2 N3 C28 C27 -177.8(14) . . . . ?
C26 C27 C28 N3 1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.52
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         2.572
_refine_diff_density_min         -1.913
_refine_diff_density_rms         0.294
