# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1441913'
_audit_update_record             
;
2015-12-11 deposited with the CCDC.
2016-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H26 Cl2 N8 O8 Ru'
_chemical_formula_weight         798.56

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

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1459(5)
_cell_length_b                   10.9387(5)
_cell_length_c                   17.8507(9)
_cell_angle_alpha                88.824(4)
_cell_angle_beta                 88.463(4)
_cell_angle_gamma                88.991(4)
_cell_volume                     1589.46(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8411
_cell_measurement_theta_min      3.4110
_cell_measurement_theta_max      31.5220

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLACK
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.727
_shelx_estimated_absorpt_T_min   0.851
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_T_min  0.68725
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_reflns_number            12845
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.976
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5593
_reflns_number_gt                5086
_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       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1418P)²+15.3189P] 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         5593
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0903
_refine_ls_wR_factor_ref         0.2838
_refine_ls_wR_factor_gt          0.2689
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_restrained_S_all      1.166
_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_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 1.01931(8) 0.23946(6) 0.75849(4) 0.0315(3) Uani 1 1 d . . . . .
N1 N 1.1605(9) 0.3682(7) 0.6983(5) 0.0385(17) Uani 1 1 d . . . . .
N2 N 1.2050(10) 0.1277(7) 0.7141(5) 0.0390(17) Uani 1 1 d . . . . .
N3 N 0.8961(9) 0.2077(7) 0.6594(4) 0.0365(17) Uani 1 1 d . . . . .
N4 N 0.8661(11) -0.0005(7) 0.6921(5) 0.0448(19) Uani 1 1 d . . . . .
H4 H 0.8908 -0.0720 0.6756 0.054 Uiso 1 1 calc R U . . .
N5 N 0.8844(10) 0.0984(7) 0.8089(5) 0.0389(17) Uani 1 1 d . . . . .
N6 N 0.8378(10) 0.3627(7) 0.7977(5) 0.0394(18) Uani 1 1 d . . . . .
N7 N 1.0258(12) 0.4697(8) 0.8698(5) 0.050(2) Uani 1 1 d . . . . .
H7 H 1.0536 0.5440 0.8768 0.060 Uiso 1 1 calc R U . . .
N8 N 1.1517(10) 0.2733(7) 0.8548(5) 0.0386(17) Uani 1 1 d . . . . .
C1 C 1.1388(14) 0.4907(10) 0.6969(7) 0.052(3) Uani 1 1 d . . . . .
H1 H 1.0554 0.5250 0.7267 0.063 Uiso 1 1 calc R U . . .
C2 C 1.2335(15) 0.5649(11) 0.6539(8) 0.061(3) Uani 1 1 d . . . . .
H2 H 1.2160 0.6491 0.6547 0.073 Uiso 1 1 calc R U . . .
C3 C 1.3564(16) 0.5160(13) 0.6087(8) 0.064(3) Uani 1 1 d . . . . .
H3 H 1.4222 0.5667 0.5787 0.077 Uiso 1 1 calc R U . . .
C4 C 1.3806(15) 0.3911(12) 0.6085(7) 0.057(3) Uani 1 1 d . . . . .
H4A H 1.4616 0.3563 0.5776 0.068 Uiso 1 1 calc R U . . .
C5 C 1.2829(12) 0.3180(9) 0.6548(6) 0.042(2) Uani 1 1 d . . . . .
C6 C 1.3052(12) 0.1833(10) 0.6618(6) 0.043(2) Uani 1 1 d . . . . .
C7 C 1.4235(15) 0.1193(12) 0.6225(7) 0.061(3) Uani 1 1 d . . . . .
H7A H 1.4911 0.1591 0.5873 0.073 Uiso 1 1 calc R U . . .
C8 C 1.4414(16) -0.0053(13) 0.6357(8) 0.066(3) Uani 1 1 d . . . . .
H8 H 1.5154 -0.0514 0.6069 0.079 Uiso 1 1 calc R U . . .
C9 C 1.3473(15) -0.0603(11) 0.6925(8) 0.059(3) Uani 1 1 d . . . . .
H9 H 1.3649 -0.1420 0.7057 0.071 Uiso 1 1 calc R U . . .
C10 C 1.2294(13) 0.0070(9) 0.7282(7) 0.048(2) Uani 1 1 d . . . . .
H10 H 1.1623 -0.0315 0.7640 0.058 Uiso 1 1 calc R U . . .
C11 C 0.8793(12) 0.2968(10) 0.6056(6) 0.045(2) Uani 1 1 d . . . . .
H11 H 0.8919 0.3774 0.6196 0.054 Uiso 1 1 calc R U . . .
C12 C 0.8462(15) 0.2768(11) 0.5347(7) 0.056(3) Uani 1 1 d . . . . .
H12 H 0.8327 0.3417 0.5009 0.067 Uiso 1 1 calc R U . . .
C13 C 0.8321(16) 0.1560(13) 0.5119(6) 0.061(3) Uani 1 1 d . . . . .
H13 H 0.8174 0.1384 0.4618 0.073 Uiso 1 1 calc R U . . .
C14 C 0.8405(14) 0.0637(10) 0.5654(6) 0.048(2) Uani 1 1 d . . . . .
H14 H 0.8276 -0.0172 0.5519 0.057 Uiso 1 1 calc R U . . .
C15 C 0.8679(12) 0.0911(9) 0.6389(5) 0.038(2) Uani 1 1 d . . . . .
C16 C 0.8309(12) 0.0034(10) 0.7683(6) 0.044(2) Uani 1 1 d . . . . .
C17 C 0.7430(15) -0.0901(10) 0.8026(7) 0.057(3) Uani 1 1 d . . . . .
H17 H 0.7056 -0.1536 0.7740 0.068 Uiso 1 1 calc R U . . .
C18 C 0.7105(17) -0.0901(12) 0.8787(8) 0.066(3) Uani 1 1 d . . . . .
H18 H 0.6542 -0.1542 0.9021 0.079 Uiso 1 1 calc R U . . .
C19 C 0.7628(15) 0.0067(10) 0.9197(7) 0.055(3) Uani 1 1 d . . . . .
H19 H 0.7410 0.0096 0.9711 0.066 Uiso 1 1 calc R U . . .
C20 C 0.8473(13) 0.0980(9) 0.8835(6) 0.042(2) Uani 1 1 d . . . . .
H20 H 0.8813 0.1633 0.9114 0.050 Uiso 1 1 calc R U . . .
C21 C 0.6804(12) 0.3556(10) 0.7750(6) 0.046(2) Uani 1 1 d . . . . .
H21 H 0.6532 0.2887 0.7468 0.056 Uiso 1 1 calc R U . . .
C22 C 0.5613(14) 0.4388(12) 0.7905(7) 0.057(3) Uani 1 1 d . . . . .
H22 H 0.4541 0.4260 0.7762 0.068 Uiso 1 1 calc R U . . .
C23 C 0.6000(15) 0.5433(12) 0.8278(7) 0.060(3) Uani 1 1 d . . . . .
H23 H 0.5238 0.6068 0.8340 0.072 Uiso 1 1 calc R U . . .
C24 C 0.7556(16) 0.5500(10) 0.8555(7) 0.056(3) Uani 1 1 d . . . . .
H24 H 0.7833 0.6166 0.8839 0.068 Uiso 1 1 calc R U . . .
C25 C 0.8714(13) 0.4583(9) 0.8416(6) 0.041(2) Uani 1 1 d . . . . .
C26 C 1.1444(13) 0.3836(10) 0.8891(6) 0.047(2) Uani 1 1 d . . . . .
C27 C 1.2579(15) 0.4143(12) 0.9408(7) 0.060(3) Uani 1 1 d . . . . .
H27 H 1.2524 0.4914 0.9619 0.072 Uiso 1 1 calc R U . . .
C28 C 1.3764(15) 0.3352(11) 0.9613(6) 0.055(3) Uani 1 1 d . . . . .
H28 H 1.4544 0.3569 0.9955 0.066 Uiso 1 1 calc R U . . .
C29 C 1.3800(14) 0.2189(12) 0.9301(6) 0.056(3) Uani 1 1 d . . . . .
H29 H 1.4591 0.1612 0.9442 0.068 Uiso 1 1 calc R U . . .
C30 C 1.2682(14) 0.1919(11) 0.8798(6) 0.051(3) Uani 1 1 d . . . . .
H30 H 1.2698 0.1134 0.8608 0.061 Uiso 1 1 calc R U . . .
Cl1 Cl 0.7539(4) 0.6959(3) 0.6047(2) 0.0657(8) Uani 1 1 d . . . . .
Cl2 Cl 1.1905(4) 0.7737(3) 0.90221(18) 0.0552(7) Uani 1 1 d . . . . .
O111 O 0.8965(14) 0.7566(10) 0.6272(7) 0.092(3) Uani 1 1 d . . . . .
O222 O 0.635(2) 0.7047(19) 0.6652(10) 0.155(7) Uani 1 1 d . . . . .
O333 O 0.678(3) 0.7600(14) 0.5461(10) 0.146(7) Uani 1 1 d . . . . .
O444 O 0.784(2) 0.5783(12) 0.5820(11) 0.146(7) Uani 1 1 d . . . . .
O555 O 1.3390(19) 0.7506(19) 0.9322(14) 0.175(9) Uani 1 1 d . . . . .
O666 O 1.1533(19) 0.8994(10) 0.9022(8) 0.107(4) Uani 1 1 d . . . . .
O777 O 1.0739(18) 0.7089(11) 0.9465(9) 0.115(5) Uani 1 1 d . . . . .
O888 O 1.185(3) 0.7282(14) 0.8309(8) 0.151(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 2.079(8) . ?
Ru1 N5 2.085(8) . ?
Ru1 N3 2.094(8) . ?
Ru1 N1 2.095(8) . ?
Ru1 N8 2.097(8) . ?
Ru1 N6 2.100(8) . ?
N1 C1 1.348(14) . ?
N1 C5 1.362(13) . ?
N2 C10 1.350(13) . ?
N2 C6 1.365(13) . ?
N3 C15 1.360(12) . ?
N3 C11 1.362(13) . ?
N4 C15 1.366(13) . ?
N4 C16 1.384(14) . ?
N4 H4 0.8600 . ?
N5 C20 1.358(13) . ?
N5 C16 1.363(13) . ?
N6 C25 1.355(13) . ?
N6 C21 1.359(13) . ?
N7 C25 1.376(14) . ?
N7 C26 1.382(14) . ?
N7 H7 0.8600 . ?
N8 C26 1.363(13) . ?
N8 C30 1.368(13) . ?
C1 C2 1.345(17) . ?
C1 H1 0.9300 . ?
C2 C3 1.38(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(19) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(15) . ?
C4 H4A 0.9300 . ?
C5 C6 1.485(14) . ?
C6 C7 1.367(16) . ?
C7 C8 1.384(19) . ?
C7 H7A 0.9300 . ?
C8 C9 1.39(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.353(16) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.324(16) . ?
C11 H11 0.9300 . ?
C12 C13 1.398(17) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(17) . ?
C13 H13 0.9300 . ?
C14 C15 1.376(14) . ?
C14 H14 0.9300 . ?
C16 C17 1.382(15) . ?
C17 C18 1.378(18) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(18) . ?
C18 H18 0.9300 . ?
C19 C20 1.365(14) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.346(15) . ?
C21 H21 0.9300 . ?
C22 C23 1.380(18) . ?
C22 H22 0.9300 . ?
C23 C24 1.377(17) . ?
C23 H23 0.9300 . ?
C24 C25 1.386(15) . ?
C24 H24 0.9300 . ?
C26 C27 1.375(16) . ?
C27 C28 1.338(18) . ?
C27 H27 0.9300 . ?
C28 C29 1.398(17) . ?
C28 H28 0.9300 . ?
C29 C30 1.336(16) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
Cl1 O444 1.373(12) . ?
Cl1 O333 1.401(14) . ?
Cl1 O111 1.420(11) . ?
Cl1 O222 1.437(16) . ?
Cl2 O555 1.353(15) . ?
Cl2 O888 1.378(13) . ?
Cl2 O666 1.402(11) . ?
Cl2 O777 1.410(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 N5 95.9(3) . . ?
N2 Ru1 N3 85.8(3) . . ?
N5 Ru1 N3 87.9(3) . . ?
N2 Ru1 N1 79.2(3) . . ?
N5 Ru1 N1 173.8(3) . . ?
N3 Ru1 N1 88.0(3) . . ?
N2 Ru1 N8 92.6(3) . . ?
N5 Ru1 N8 94.2(3) . . ?
N3 Ru1 N8 177.5(3) . . ?
N1 Ru1 N8 89.8(3) . . ?
N2 Ru1 N6 175.7(3) . . ?
N5 Ru1 N6 88.2(3) . . ?
N3 Ru1 N6 93.1(3) . . ?
N1 Ru1 N6 96.6(3) . . ?
N8 Ru1 N6 88.3(3) . . ?
C1 N1 C5 118.8(9) . . ?
C1 N1 Ru1 127.2(7) . . ?
C5 N1 Ru1 113.9(6) . . ?
C10 N2 C6 117.9(9) . . ?
C10 N2 Ru1 127.2(7) . . ?
C6 N2 Ru1 114.8(6) . . ?
C15 N3 C11 116.7(9) . . ?
C15 N3 Ru1 119.8(6) . . ?
C11 N3 Ru1 121.4(7) . . ?
C15 N4 C16 130.3(9) . . ?
C15 N4 H4 114.8 . . ?
C16 N4 H4 114.8 . . ?
C20 N5 C16 117.7(8) . . ?
C20 N5 Ru1 120.9(6) . . ?
C16 N5 Ru1 121.3(7) . . ?
C25 N6 C21 116.2(9) . . ?
C25 N6 Ru1 122.8(7) . . ?
C21 N6 Ru1 120.7(7) . . ?
C25 N7 C26 131.8(9) . . ?
C25 N7 H7 114.1 . . ?
C26 N7 H7 114.1 . . ?
C26 N8 C30 116.1(9) . . ?
C26 N8 Ru1 122.1(7) . . ?
C30 N8 Ru1 121.1(7) . . ?
C2 C1 N1 122.3(11) . . ?
C2 C1 H1 118.9 . . ?
N1 C1 H1 118.9 . . ?
C1 C2 C3 119.9(12) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 119.1(11) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 119.2(11) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
N1 C5 C4 120.6(10) . . ?
N1 C5 C6 116.0(9) . . ?
C4 C5 C6 123.3(10) . . ?
N2 C6 C7 121.8(10) . . ?
N2 C6 C5 115.0(9) . . ?
C7 C6 C5 123.2(10) . . ?
C6 C7 C8 119.2(12) . . ?
C6 C7 H7A 120.4 . . ?
C8 C7 H7A 120.4 . . ?
C7 C8 C9 119.0(11) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C10 C9 C8 118.9(11) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
N2 C10 C9 122.9(11) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C12 C11 N3 124.7(10) . . ?
C12 C11 H11 117.6 . . ?
N3 C11 H11 117.6 . . ?
C11 C12 C13 118.6(11) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 118.4(10) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C15 C14 C13 120.0(10) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
N3 C15 N4 119.5(9) . . ?
N3 C15 C14 121.2(9) . . ?
N4 C15 C14 119.4(9) . . ?
N5 C16 C17 120.7(10) . . ?
N5 C16 N4 119.9(9) . . ?
C17 C16 N4 119.5(10) . . ?
C18 C17 C16 120.5(11) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 118.9(11) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C20 C19 C18 118.7(11) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
N5 C20 C19 123.5(10) . . ?
N5 C20 H20 118.3 . . ?
C19 C20 H20 118.3 . . ?
C22 C21 N6 124.5(10) . . ?
C22 C21 H21 117.8 . . ?
N6 C21 H21 117.8 . . ?
C21 C22 C23 119.3(11) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 117.6(11) . . ?
C24 C23 H23 121.2 . . ?
C22 C23 H23 121.2 . . ?
C23 C24 C25 120.6(11) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
N6 C25 N7 120.1(9) . . ?
N6 C25 C24 121.3(10) . . ?
N7 C25 C24 118.4(9) . . ?
N8 C26 C27 121.4(10) . . ?
N8 C26 N7 120.3(9) . . ?
C27 C26 N7 118.3(10) . . ?
C28 C27 C26 121.1(12) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 118.4(11) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 H28 120.8 . . ?
C30 C29 C28 119.1(11) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 N8 123.6(11) . . ?
C29 C30 H30 118.2 . . ?
N8 C30 H30 118.2 . . ?
O444 Cl1 O333 108.0(10) . . ?
O444 Cl1 O111 113.5(9) . . ?
O333 Cl1 O111 111.1(10) . . ?
O444 Cl1 O222 113.7(12) . . ?
O333 Cl1 O222 102.9(13) . . ?
O111 Cl1 O222 107.1(8) . . ?
O555 Cl2 O888 110.8(15) . . ?
O555 Cl2 O666 110.8(11) . . ?
O888 Cl2 O666 111.1(10) . . ?
O555 Cl2 O777 107.0(12) . . ?
O888 Cl2 O777 106.7(9) . . ?
O666 Cl2 O777 110.5(9) . . ?

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 0.2(17) . . . . ?
Ru1 N1 C1 C2 -177.5(9) . . . . ?
N1 C1 C2 C3 1(2) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C2 C3 C4 C5 -1.3(18) . . . . ?
C1 N1 C5 C4 -1.7(15) . . . . ?
Ru1 N1 C5 C4 176.2(8) . . . . ?
C1 N1 C5 C6 177.2(9) . . . . ?
Ru1 N1 C5 C6 -4.8(11) . . . . ?
C3 C4 C5 N1 2.3(17) . . . . ?
C3 C4 C5 C6 -176.6(11) . . . . ?
C10 N2 C6 C7 2.2(15) . . . . ?
Ru1 N2 C6 C7 -174.0(9) . . . . ?
C10 N2 C6 C5 -173.9(9) . . . . ?
Ru1 N2 C6 C5 10.0(11) . . . . ?
N1 C5 C6 N2 -3.4(13) . . . . ?
C4 C5 C6 N2 175.5(10) . . . . ?
N1 C5 C6 C7 -179.4(10) . . . . ?
C4 C5 C6 C7 -0.5(17) . . . . ?
N2 C6 C7 C8 0.5(18) . . . . ?
C5 C6 C7 C8 176.3(11) . . . . ?
C6 C7 C8 C9 -5(2) . . . . ?
C7 C8 C9 C10 7(2) . . . . ?
C6 N2 C10 C9 -0.4(16) . . . . ?
Ru1 N2 C10 C9 175.1(9) . . . . ?
C8 C9 C10 N2 -3.9(19) . . . . ?
C15 N3 C11 C12 -3.7(15) . . . . ?
Ru1 N3 C11 C12 160.1(9) . . . . ?
N3 C11 C12 C13 -2.1(18) . . . . ?
C11 C12 C13 C14 5.0(18) . . . . ?
C12 C13 C14 C15 -2.2(18) . . . . ?
C11 N3 C15 N4 -173.3(9) . . . . ?
Ru1 N3 C15 N4 22.6(12) . . . . ?
C11 N3 C15 C14 6.5(14) . . . . ?
Ru1 N3 C15 C14 -157.6(8) . . . . ?
C16 N4 C15 N3 26.1(16) . . . . ?
C16 N4 C15 C14 -153.7(11) . . . . ?
C13 C14 C15 N3 -3.7(16) . . . . ?
C13 C14 C15 N4 176.1(10) . . . . ?
C20 N5 C16 C17 -0.4(15) . . . . ?
Ru1 N5 C16 C17 179.3(8) . . . . ?
C20 N5 C16 N4 -179.8(9) . . . . ?
Ru1 N5 C16 N4 0.0(13) . . . . ?
C15 N4 C16 N5 -39.4(16) . . . . ?
C15 N4 C16 C17 141.3(11) . . . . ?
N5 C16 C17 C18 -1.2(18) . . . . ?
N4 C16 C17 C18 178.1(12) . . . . ?
C16 C17 C18 C19 2(2) . . . . ?
C17 C18 C19 C20 -1(2) . . . . ?
C16 N5 C20 C19 1.4(15) . . . . ?
Ru1 N5 C20 C19 -178.4(9) . . . . ?
C18 C19 C20 N5 -0.6(18) . . . . ?
C25 N6 C21 C22 3.0(16) . . . . ?
Ru1 N6 C21 C22 -172.1(9) . . . . ?
N6 C21 C22 C23 4.4(19) . . . . ?
C21 C22 C23 C24 -7.8(19) . . . . ?
C22 C23 C24 C25 4.3(19) . . . . ?
C21 N6 C25 N7 177.2(9) . . . . ?
Ru1 N6 C25 N7 -7.9(13) . . . . ?
C21 N6 C25 C24 -6.6(15) . . . . ?
Ru1 N6 C25 C24 168.4(8) . . . . ?
C26 N7 C25 N6 -29.7(17) . . . . ?
C26 N7 C25 C24 154.0(12) . . . . ?
C23 C24 C25 N6 3.1(18) . . . . ?
C23 C24 C25 N7 179.4(11) . . . . ?
C30 N8 C26 C27 5.9(16) . . . . ?
Ru1 N8 C26 C27 -164.8(9) . . . . ?
C30 N8 C26 N7 -177.1(10) . . . . ?
Ru1 N8 C26 N7 12.2(14) . . . . ?
C25 N7 C26 N8 27.2(18) . . . . ?
C25 N7 C26 C27 -155.7(12) . . . . ?
N8 C26 C27 C28 -2.5(19) . . . . ?
N7 C26 C27 C28 -179.5(12) . . . . ?
C26 C27 C28 C29 -1.4(19) . . . . ?
C27 C28 C29 C30 1.6(18) . . . . ?
C28 C29 C30 N8 2.1(18) . . . . ?
C26 N8 C30 C29 -5.8(16) . . . . ?
Ru1 N8 C30 C29 165.0(9) . . . . ?

_refine_diff_density_max         2.761
_refine_diff_density_min         -1.985
_refine_diff_density_rms         0.302

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1469916'
_audit_update_record             
;
2016-03-22 deposited with the CCDC.
2016-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[Ru(bpy)2(dpa)](BF4)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H24 B F4 N7 Ru'
_chemical_formula_sum            'C30 H24 B F4 N7 Ru'
_chemical_formula_weight         670.44

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'

_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'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'

_cell_length_a                   13.0588(3)
_cell_length_b                   13.0588(3)
_cell_length_c                   31.5888(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4665.2(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16331
_cell_measurement_theta_min      3.1136
_cell_measurement_theta_max      32.1600

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             2028
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.559
_shelx_estimated_absorpt_T_min   0.837
_shelx_estimated_absorpt_T_max   0.887
_exptl_absorpt_correction_T_min  0.57655
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_reflns_number            39962
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.120
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_full        24.994
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5487
_reflns_number_gt                4778
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.756
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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)+(0.1441P)²+11.8312P] 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_abs_structure_details 
;
 Flack x determined using 1768 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.474(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5487
_refine_ls_number_parameters     433
_refine_ls_number_restraints     482
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0879
_refine_ls_wR_factor_ref         0.2582
_refine_ls_wR_factor_gt          0.2427
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.33404(9) 0.14302(9) 0.29233(3) 0.0616(4) Uani 1 1 d . U . . .
N1 N 0.4765(10) 0.2260(13) 0.3331(4) 0.074(3) Uani 1 1 d . U . . .
N2 N 0.2832(11) 0.0196(10) 0.3393(3) 0.066(2) Uani 1 1 d . U . . .
N3 N 0.3944(11) 0.0475(11) 0.2597(4) 0.074(3) Uani 1 1 d . U . . .
N4 N 0.1922(10) 0.0396(10) 0.2533(4) 0.068(3) Uani 1 1 d . U . . .
N5 N 0.4001(14) 0.2770(10) 0.2457(4) 0.084(3) Uani 1 1 d . U . . .
N6 N 0.2566(12) 0.2303(11) 0.3212(4) 0.072(3) Uani 1 1 d . U . . .
N7 N 0.2551(15) 0.3329(14) 0.2579(6) 0.106(4) Uani 1 1 d . U . . .
C1 C 0.5701(15) 0.3316(18) 0.3288(5) 0.092(4) Uani 1 1 d . U . . .
H1 H 0.5725 0.3772 0.3058 0.110 Uiso 1 1 calc R U . . .
C2 C 0.662(2) 0.378(2) 0.3555(6) 0.114(5) Uani 1 1 d . U . . .
H2 H 0.7268 0.4519 0.3495 0.137 Uiso 1 1 calc R U . . .
C3 C 0.6653(18) 0.322(2) 0.3904(7) 0.111(5) Uani 1 1 d . U . . .
H3 H 0.7278 0.3551 0.4095 0.133 Uiso 1 1 calc R U . . .
C4 C 0.5629(18) 0.204(2) 0.3961(6) 0.102(5) Uani 1 1 d . U . . .
H4 H 0.5593 0.1586 0.4193 0.123 Uiso 1 1 calc R U . . .
C5 C 0.4724(14) 0.1615(17) 0.3677(5) 0.078(3) Uani 1 1 d . U . . .
C6 C 0.3664(14) 0.0485(15) 0.3714(5) 0.078(3) Uani 1 1 d . U . . .
C7 C 0.346(2) -0.0306(19) 0.4040(6) 0.102(5) Uani 1 1 d . U . . .
H7 H 0.4019 -0.0121 0.4251 0.122 Uiso 1 1 calc R U . . .
C8 C 0.239(2) -0.139(2) 0.4050(6) 0.109(5) Uani 1 1 d . U . . .
H8 H 0.2248 -0.1910 0.4273 0.131 Uiso 1 1 calc R U . . .
C9 C 0.1557(18) -0.1694(19) 0.3740(6) 0.096(4) Uani 1 1 d . U . . .
H9 H 0.0856 -0.2417 0.3740 0.115 Uiso 1 1 calc R U . . .
C10 C 0.1827(14) -0.0849(14) 0.3422(5) 0.080(4) Uani 1 1 d . U . . .
H10 H 0.1262 -0.1027 0.3212 0.096 Uiso 1 1 calc R U . . .
C11 C 0.5009(16) 0.0539(18) 0.2642(6) 0.096(5) Uani 1 1 d . U . . .
H11 H 0.5535 0.1074 0.2838 0.115 Uiso 1 1 calc R U . . .
C12 C 0.5361(16) -0.0132(17) 0.2417(6) 0.094(5) Uani 1 1 d . U . . .
H12 H 0.6091 -0.0072 0.2466 0.112 Uiso 1 1 calc R U . . .
C13 C 0.4632(18) -0.086(2) 0.2131(6) 0.105(5) Uani 1 1 d . U . . .
H13 H 0.4877 -0.1272 0.1956 0.126 Uiso 1 1 calc R U . . .
C14 C 0.3476(17) -0.1032(17) 0.2084(6) 0.089(4) Uani 1 1 d . U . . .
H14 H 0.2925 -0.1602 0.1903 0.106 Uiso 1 1 calc R U . . .
C15 C 0.3211(13) -0.0305(12) 0.2323(5) 0.068(3) Uani 1 1 d . U . . .
C16 C 0.2046(12) -0.0404(12) 0.2281(4) 0.066(3) Uani 1 1 d . U . . .
C17 C 0.1164(15) -0.1201(14) 0.2025(6) 0.086(4) Uani 1 1 d . U . . .
H17 H 0.1272 -0.1717 0.1853 0.104 Uiso 1 1 calc R U . . .
C18 C 0.0110(16) -0.1208(16) 0.2033(6) 0.092(4) Uani 1 1 d . U . . .
H18 H -0.0517 -0.1767 0.1872 0.110 Uiso 1 1 calc R U . . .
C19 C -0.0055(15) -0.0400(17) 0.2276(6) 0.096(5) Uani 1 1 d . U . . .
H19 H -0.0758 -0.0381 0.2269 0.115 Uiso 1 1 calc R U . . .
C20 C 0.0879(13) 0.0356(14) 0.2522(5) 0.080(4) Uani 1 1 d . U . . .
H20 H 0.0783 0.0880 0.2694 0.096 Uiso 1 1 calc R U . . .
C21 C 0.4952(17) 0.2986(15) 0.2229(6) 0.094(4) Uani 1 1 d . U . . .
H21 H 0.5385 0.2637 0.2319 0.112 Uiso 1 1 calc R U . . .
C22 C 0.534(2) 0.3690(16) 0.1869(6) 0.107(5) Uani 1 1 d . U . . .
H22 H 0.6028 0.3864 0.1723 0.128 Uiso 1 1 calc R U . . .
C23 C 0.453(2) 0.4134(15) 0.1746(6) 0.111(5) Uani 1 1 d . U . . .
H23 H 0.4666 0.4551 0.1494 0.134 Uiso 1 1 calc R U . . .
C24 C 0.366(2) 0.3953(19) 0.1979(7) 0.114(6) Uani 1 1 d . U . . .
H24 H 0.3199 0.4279 0.1894 0.137 Uiso 1 1 calc R U . . .
C25 C 0.3346(16) 0.3309(14) 0.2349(6) 0.088(4) Uani 1 1 d . U . . .
C26 C 0.2291(13) 0.3055(14) 0.2994(6) 0.087(4) Uani 1 1 d . U . . .
C27 C 0.1687(18) 0.3523(19) 0.3206(8) 0.118(5) Uani 1 1 d . U . . .
H27 H 0.1484 0.4016 0.3061 0.141 Uiso 1 1 calc R U . . .
C28 C 0.1397(19) 0.328(2) 0.3607(8) 0.119(5) Uani 1 1 d . U . . .
H28 H 0.0962 0.3586 0.3734 0.143 Uiso 1 1 calc R U . . .
C29 C 0.169(2) 0.264(2) 0.3835(7) 0.115(7) Uani 1 1 d . U . . .
H29 H 0.1511 0.2510 0.4121 0.138 Uiso 1 1 calc R U . . .
C30 C 0.2293(14) 0.2145(14) 0.3621(5) 0.078(4) Uani 1 1 d . U . . .
H30 H 0.2514 0.1681 0.3777 0.094 Uiso 1 1 calc R U . . .
B1 B 0.674(9) -0.188(8) 0.175(2) 0.164(10) Uani 0.5 1 d . U P . .
F1 F 0.596(4) -0.194(4) 0.1514(11) 0.188(11) Uani 0.5 1 d . U P . .
F2 F 0.741(4) -0.219(4) 0.1592(11) 0.194(11) Uani 0.5 1 d . U P . .
F3 F 0.691(3) -0.146(3) 0.2095(8) 0.154(9) Uani 0.5 1 d . U P . .
F4 F 0.754(4) -0.071(4) 0.1549(12) 0.211(11) Uani 0.5 1 d . U P . .
B2 B 0.475(5) 0.465(5) 0.061(2) 0.123(8) Uani 0.5 1 d . U P . .
F7 F 0.411(2) 0.349(2) 0.0627(9) 0.125(7) Uani 0.5 1 d . U P . .
F6 F 0.492(3) 0.511(3) 0.0248(10) 0.175(10) Uani 0.5 1 d . U P . .
F5 F 0.571(2) 0.520(2) 0.0826(9) 0.139(8) Uani 0.5 1 d . U P . .
F8 F 0.404(3) 0.502(3) 0.0815(12) 0.166(10) Uani 0.5 1 d . U P . .


_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 N2 2.043(11) . ?
Ru1 N3 2.054(12) . ?
Ru1 N4 2.066(11) . ?
Ru1 N1 2.070(11) . ?
Ru1 N6 2.076(12) . ?
Ru1 N5 2.113(13) . ?
N1 C1 1.31(2) . ?
N1 C5 1.36(2) . ?
N2 C10 1.342(19) . ?
N2 C6 1.393(19) . ?
N3 C15 1.315(18) . ?
N3 C11 1.36(2) . ?
N4 C20 1.34(2) . ?
N4 C16 1.386(19) . ?
N5 C21 1.34(2) . ?
N5 C25 1.40(2) . ?
N6 C30 1.33(2) . ?
N6 C26 1.386(18) . ?
N7 C25 1.28(3) . ?
N7 C26 1.36(2) . ?
C1 C2 1.34(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.33(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.46(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.36(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.44(3) . ?
C6 C7 1.38(2) . ?
C7 C8 1.40(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.37(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.40(2) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.37(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.31(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.42(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.39(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.47(2) . ?
C16 C17 1.37(2) . ?
C17 C18 1.37(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.40(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.37(2) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.39(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.49(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.28(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.38(3) . ?
C24 H24 0.9300 . ?
C26 C27 1.39(3) . ?
C27 C28 1.32(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.30(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.41(2) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
B1 F1 1.21(8) . ?
B1 F3 1.20(6) . ?
B1 F2 1.23(7) . ?
B1 F4 1.49(10) . ?
F4 F4 1.76(8) 5 ?
B2 F6 1.26(6) . ?
B2 F5 1.28(6) . ?
B2 F7 1.32(6) . ?
B2 F8 1.39(7) . ?
F6 F6 1.63(7) 4 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 N3 87.6(5) . . ?
N2 Ru1 N4 95.0(5) . . ?
N3 Ru1 N4 78.2(5) . . ?
N2 Ru1 N1 79.2(5) . . ?
N3 Ru1 N1 96.5(5) . . ?
N4 Ru1 N1 172.3(5) . . ?
N2 Ru1 N6 93.3(4) . . ?
N3 Ru1 N6 173.8(5) . . ?
N4 Ru1 N6 95.6(5) . . ?
N1 Ru1 N6 89.8(5) . . ?
N2 Ru1 N5 175.5(6) . . ?
N3 Ru1 N5 91.8(6) . . ?
N4 Ru1 N5 89.3(5) . . ?
N1 Ru1 N5 96.5(6) . . ?
N6 Ru1 N5 87.8(6) . . ?
C1 N1 C5 117.4(13) . . ?
C1 N1 Ru1 127.3(12) . . ?
C5 N1 Ru1 115.3(11) . . ?
C10 N2 C6 117.4(13) . . ?
C10 N2 Ru1 128.1(10) . . ?
C6 N2 Ru1 114.4(10) . . ?
C15 N3 C11 116.3(14) . . ?
C15 N3 Ru1 116.7(10) . . ?
C11 N3 Ru1 127.0(12) . . ?
C20 N4 C16 117.1(13) . . ?
C20 N4 Ru1 127.2(11) . . ?
C16 N4 Ru1 115.5(9) . . ?
C21 N5 C25 120.0(15) . . ?
C21 N5 Ru1 120.1(14) . . ?
C25 N5 Ru1 119.3(13) . . ?
C30 N6 C26 116.8(14) . . ?
C30 N6 Ru1 120.5(10) . . ?
C26 N6 Ru1 122.7(12) . . ?
C25 N7 C26 129.9(16) . . ?
N1 C1 C2 124(2) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C3 C2 C1 123(3) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
C2 C3 C4 114.7(19) . . ?
C2 C3 H3 122.7 . . ?
C4 C3 H3 122.7 . . ?
C5 C4 C3 120(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C5 C4 121.0(18) . . ?
N1 C5 C6 114.9(13) . . ?
C4 C5 C6 124.1(18) . . ?
C7 C6 N2 120.1(17) . . ?
C7 C6 C5 123.8(16) . . ?
N2 C6 C5 116.0(14) . . ?
C6 C7 C8 119.8(19) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 121.3(19) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 116(2) . . ?
C8 C9 H9 122.1 . . ?
C10 C9 H9 122.1 . . ?
N2 C10 C9 125.6(16) . . ?
N2 C10 H10 117.2 . . ?
C9 C10 H10 117.2 . . ?
N3 C11 C12 124.4(17) . . ?
N3 C11 H11 117.8 . . ?
C12 C11 H11 117.8 . . ?
C13 C12 C11 117.9(18) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
C12 C13 C14 120.9(19) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 116.5(17) . . ?
C15 C14 H14 121.8 . . ?
C13 C14 H14 121.8 . . ?
N3 C15 C14 123.8(15) . . ?
N3 C15 C16 116.7(14) . . ?
C14 C15 C16 119.5(15) . . ?
C17 C16 N4 122.8(15) . . ?
C17 C16 C15 124.3(15) . . ?
N4 C16 C15 112.9(13) . . ?
C16 C17 C18 117.1(17) . . ?
C16 C17 H17 121.5 . . ?
C18 C17 H17 121.5 . . ?
C17 C18 C19 122.4(16) . . ?
C17 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C20 C19 C18 115.8(17) . . ?
C20 C19 H19 122.1 . . ?
C18 C19 H19 122.1 . . ?
N4 C20 C19 124.6(17) . . ?
N4 C20 H20 117.7 . . ?
C19 C20 H20 117.7 . . ?
N5 C21 C22 125(2) . . ?
N5 C21 H21 117.4 . . ?
C22 C21 H21 117.4 . . ?
C21 C22 C23 112.0(19) . . ?
C21 C22 H22 124.0 . . ?
C23 C22 H22 124.0 . . ?
C24 C23 C22 121(2) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 124(2) . . ?
C23 C24 H24 117.9 . . ?
C25 C24 H24 117.9 . . ?
N7 C25 C24 117.6(19) . . ?
N7 C25 N5 125.4(17) . . ?
C24 C25 N5 117(2) . . ?
N7 C26 N6 123.3(17) . . ?
N7 C26 C27 118.1(17) . . ?
N6 C26 C27 118.5(18) . . ?
C28 C27 C26 121(2) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C27 123(2) . . ?
C29 C28 H28 118.5 . . ?
C27 C28 H28 118.5 . . ?
C28 C29 C30 116(2) . . ?
C28 C29 H29 121.9 . . ?
C30 C29 H29 121.9 . . ?
N6 C30 C29 124.0(16) . . ?
N6 C30 H30 118.0 . . ?
C29 C30 H30 118.0 . . ?
F1 B1 F3 123(6) . . ?
F1 B1 F2 116(5) . . ?
F3 B1 F2 120(7) . . ?
F1 B1 F4 87(6) . . ?
F3 B1 F4 92(6) . . ?
F2 B1 F4 86(6) . . ?
B1 F4 F4 129(5) . 5 ?
F6 B2 F5 109(5) . . ?
F6 B2 F7 116(5) . . ?
F5 B2 F7 121(5) . . ?
F6 B2 F8 104(5) . . ?
F5 B2 F8 102(5) . . ?
F7 B2 F8 103(5) . . ?
B2 F6 F6 144(5) . 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 2(3) . . . . ?
Ru1 N1 C1 C2 -176.5(15) . . . . ?
N1 C1 C2 C3 -3(3) . . . . ?
C1 C2 C3 C4 3(3) . . . . ?
C2 C3 C4 C5 -2(3) . . . . ?
C1 N1 C5 C4 -1(2) . . . . ?
Ru1 N1 C5 C4 177.5(12) . . . . ?
C1 N1 C5 C6 178.1(14) . . . . ?
Ru1 N1 C5 C6 -3.3(18) . . . . ?
C3 C4 C5 N1 1(3) . . . . ?
C3 C4 C5 C6 -178.0(16) . . . . ?
C10 N2 C6 C7 2(2) . . . . ?
Ru1 N2 C6 C7 -176.5(12) . . . . ?
C10 N2 C6 C5 -179.4(14) . . . . ?
Ru1 N2 C6 C5 2.4(16) . . . . ?
N1 C5 C6 C7 179.4(15) . . . . ?
C4 C5 C6 C7 -1(3) . . . . ?
N1 C5 C6 N2 1(2) . . . . ?
C4 C5 C6 N2 179.7(14) . . . . ?
N2 C6 C7 C8 -1(3) . . . . ?
C5 C6 C7 C8 179.8(17) . . . . ?
C6 C7 C8 C9 1(3) . . . . ?
C7 C8 C9 C10 -1(3) . . . . ?
C6 N2 C10 C9 -2(2) . . . . ?
Ru1 N2 C10 C9 175.8(12) . . . . ?
C8 C9 C10 N2 2(3) . . . . ?
C15 N3 C11 C12 1(3) . . . . ?
Ru1 N3 C11 C12 179.4(14) . . . . ?
N3 C11 C12 C13 2(3) . . . . ?
C11 C12 C13 C14 -6(3) . . . . ?
C12 C13 C14 C15 6(3) . . . . ?
C11 N3 C15 C14 -1(2) . . . . ?
Ru1 N3 C15 C14 -178.9(12) . . . . ?
C11 N3 C15 C16 178.4(14) . . . . ?
Ru1 N3 C15 C16 0.0(17) . . . . ?
C13 C14 C15 N3 -3(3) . . . . ?
C13 C14 C15 C16 178.0(16) . . . . ?
C20 N4 C16 C17 1(2) . . . . ?
Ru1 N4 C16 C17 175.9(11) . . . . ?
C20 N4 C16 C15 -178.7(13) . . . . ?
Ru1 N4 C16 C15 -3.6(14) . . . . ?
N3 C15 C16 C17 -177.1(14) . . . . ?
C14 C15 C16 C17 2(2) . . . . ?
N3 C15 C16 N4 2.3(19) . . . . ?
C14 C15 C16 N4 -178.7(13) . . . . ?
N4 C16 C17 C18 -2(2) . . . . ?
C15 C16 C17 C18 177.8(15) . . . . ?
C16 C17 C18 C19 3(3) . . . . ?
C17 C18 C19 C20 -3(3) . . . . ?
C16 N4 C20 C19 -1(2) . . . . ?
Ru1 N4 C20 C19 -175.7(13) . . . . ?
C18 C19 C20 N4 2(3) . . . . ?
C25 N5 C21 C22 -3(3) . . . . ?
Ru1 N5 C21 C22 168.3(14) . . . . ?
N5 C21 C22 C23 -3(3) . . . . ?
C21 C22 C23 C24 6(3) . . . . ?
C22 C23 C24 C25 -3(3) . . . . ?
C26 N7 C25 C24 -160.9(19) . . . . ?
C26 N7 C25 N5 13(3) . . . . ?
C23 C24 C25 N7 171(2) . . . . ?
C23 C24 C25 N5 -4(3) . . . . ?
C21 N5 C25 N7 -167.8(17) . . . . ?
Ru1 N5 C25 N7 21(2) . . . . ?
C21 N5 C25 C24 6(2) . . . . ?
Ru1 N5 C25 C24 -164.6(13) . . . . ?
C25 N7 C26 N6 -24(3) . . . . ?
C25 N7 C26 C27 158(2) . . . . ?
C30 N6 C26 N7 177.8(16) . . . . ?
Ru1 N6 C26 N7 -3(2) . . . . ?
C30 N6 C26 C27 -4(2) . . . . ?
Ru1 N6 C26 C27 174.8(13) . . . . ?
N7 C26 C27 C28 179(2) . . . . ?
N6 C26 C27 C28 1(3) . . . . ?
C26 C27 C28 C29 3(4) . . . . ?
C27 C28 C29 C30 -3(4) . . . . ?
C26 N6 C30 C29 4(3) . . . . ?
Ru1 N6 C30 C29 -175.3(15) . . . . ?
C28 C29 C30 N6 0(3) . . . . ?
F1 B1 F4 F4 116(4) . . . 5 ?
F3 B1 F4 F4 -7(7) . . . 5 ?
F2 B1 F4 F4 -128(3) . . . 5 ?
F5 B2 F6 F6 105(6) . . . 4 ?
F7 B2 F6 F6 -35(10) . . . 4 ?
F8 B2 F6 F6 -147(5) . . . 4 ?

_refine_diff_density_max         1.676
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.134

