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

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

data_RTBCl_H2O
_database_code_depnum_ccdc_archive 'CCDC 1550045'
_audit_update_record             
;
2017-08-12 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H27 F6 N9 O11 Ru S2'
_chemical_formula_sum            'C31 H27 F6 N9 O11 Ru S2'
_chemical_formula_weight         980.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

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

_cell_length_a                   18.8901(8)
_cell_length_b                   8.5910(4)
_cell_length_c                   22.5655(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.0000(12)
_cell_angle_gamma                90
_cell_volume                     3662.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      3.92
_cell_measurement_theta_max      68.22

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_F_000             1976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.072
_exptl_absorpt_coefficient_mu    5.476
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_T_max  0.674
_exptl_absorpt_process_details   'BRUKER SADABS'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35302
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.918
_diffrn_reflns_theta_max         68.298
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6538
_reflns_number_gt                6339
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.998

_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          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+3.2946P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.089(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6538
_refine_ls_number_parameters     593
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0860
_refine_ls_wR_factor_gt          0.0848
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.006
_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
O5 O 0.4534(3) 0.3108(8) 0.2531(3) 0.0748(17) Uani 1 1 d D . . A 4
Ru1 Ru 0.72099(2) 0.45282(4) 0.00368(2) 0.02547(11) Uani 1 1 d . . . B 4
O1 O 0.7936(3) 0.5469(6) 0.3384(2) 0.0513(12) Uani 1 1 d . . . B 4
O2 O 0.8484(3) -0.0832(7) 0.2486(3) 0.0634(14) Uani 1 1 d . . . B 4
O3 O 0.7841(2) 0.5391(5) -0.06706(19) 0.0388(10) Uani 1 1 d D . . B 4
H3OA H 0.817(4) 0.580(11) -0.091(4) 0.08(3) Uiso 1 1 d D . . C 4
H4OA H 0.760(5) 0.565(11) -0.100(3) 0.07(3) Uiso 1 1 d D . . D 4
N1 N 0.6957(2) 0.6758(6) 0.0331(2) 0.0319(9) Uani 1 1 d . . . B 4
N2 N 0.6315(2) 0.4896(6) -0.03982(18) 0.0283(9) Uani 1 1 d . . . B 4
N3 N 0.7098(2) 0.2430(6) -0.0422(2) 0.0316(10) Uani 1 1 d . . . B 4
N4 N 0.8111(2) 0.4108(6) 0.05307(18) 0.0276(9) Uani 1 1 d . . . B 4
N5 N 0.6771(2) 0.3764(5) 0.08032(18) 0.0272(9) Uani 1 1 d . . . B 4
N6 N 0.8439(3) 0.4488(7) 0.2540(2) 0.0426(12) Uani 1 1 d . . . B 4
H6 H 0.8771 0.5165 0.2504 0.051 Uiso 1 1 calc R U . B 4
N7 N 0.7448(3) 0.3420(7) 0.2852(2) 0.0423(12) Uani 1 1 d . . . B 4
H7N H 0.7110 0.3187 0.3091 0.051 Uiso 1 1 calc R U . B 4
N8 N 0.8724(3) 0.1774(7) 0.2346(2) 0.0450(12) Uani 1 1 d . . . B 4
H8N H 0.9171 0.1757 0.2421 0.054 Uiso 1 1 calc R U . B 4
N9 N 0.7619(3) 0.0987(7) 0.2317(2) 0.0425(11) Uani 1 1 d . . . B 4
H9N H 0.7264 0.0364 0.2290 0.051 Uiso 1 1 calc R U . B 4
C1 C 0.7281(3) 0.7572(8) 0.0756(3) 0.0426(14) Uani 1 1 d . . . B 4
H1 H 0.7701 0.7197 0.0916 0.051 Uiso 1 1 calc R U . B 4
C2 C 0.7005(4) 0.8967(10) 0.0964(4) 0.060(2) Uani 1 1 d . . . B 4
H2 H 0.7241 0.9524 0.1257 0.071 Uiso 1 1 calc R U . B 4
C3 C 0.6384(5) 0.9513(9) 0.0733(4) 0.063(2) Uani 1 1 d . . . B 4
H3A H 0.6187 1.0431 0.0877 0.076 Uiso 1 1 calc R U . B 4
C4 C 0.6054(4) 0.8703(8) 0.0290(3) 0.0520(16) Uani 1 1 d . . . B 4
H4 H 0.5642 0.9090 0.0120 0.062 Uiso 1 1 calc R U . B 4
C5 C 0.6337(3) 0.7300(6) 0.0098(3) 0.0358(11) Uani 1 1 d . . . B 4
C6 C 0.5997(3) 0.6290(7) -0.0334(2) 0.0339(12) Uani 1 1 d . . . B 4
C7 C 0.5373(3) 0.6584(8) -0.0653(3) 0.0461(15) Uani 1 1 d . . . B 4
H5N H 0.5141 0.7534 -0.0617 0.055 Uiso 1 1 calc R U . B 4
C8 C 0.5108(4) 0.5442(9) -0.1020(3) 0.0518(17) Uani 1 1 d . . . B 4
H3N H 0.4695 0.5626 -0.1234 0.062 Uiso 1 1 calc R U . B 4
C9 C 0.5448(3) 0.4032(9) -0.1075(3) 0.0455(14) Uani 1 1 d . . . B 4
H1N H 0.5267 0.3261 -0.1321 0.055 Uiso 1 1 calc R U . B 4
C10 C 0.6065(3) 0.3780(7) -0.0756(2) 0.0300(12) Uani 1 1 d . . . B 4
C11 C 0.6507(3) 0.2380(7) -0.0766(2) 0.0327(11) Uani 1 1 d . . . B 4
C12 C 0.6348(4) 0.1074(8) -0.1108(3) 0.0434(14) Uani 1 1 d . . . B 4
H12 H 0.5938 0.1042 -0.1335 0.052 Uiso 1 1 calc R U . B 4
C13 C 0.6812(4) -0.0170(9) -0.1104(3) 0.0513(16) Uani 1 1 d . . . B 4
H13 H 0.6717 -0.1054 -0.1328 0.062 Uiso 1 1 calc R U . B 4
C14 C 0.7413(4) -0.0084(9) -0.0766(3) 0.0528(16) Uani 1 1 d . . . B 4
H14 H 0.7736 -0.0901 -0.0767 0.063 Uiso 1 1 calc R U . B 4
C15 C 0.7537(3) 0.1206(7) -0.0426(3) 0.0413(13) Uani 1 1 d . . . B 4
H15 H 0.7940 0.1235 -0.0189 0.050 Uiso 1 1 calc R U . B 4
C16 C 0.7984(3) 0.3717(6) 0.1101(2) 0.0262(10) Uani 1 1 d . . . B 4
C17 C 0.7235(2) 0.3523(6) 0.1252(2) 0.0258(10) Uani 1 1 d . . . B 4
C18 C 0.6074(3) 0.3643(8) 0.0926(3) 0.0332(13) Uani 1 1 d . . . B 4
H18 H 0.5750 0.3794 0.0621 0.040 Uiso 1 1 calc R U . B 4
C19 C 0.5823(3) 0.3305(7) 0.1483(3) 0.0363(12) Uani 1 1 d . . . B 4
H19 H 0.5339 0.3250 0.1553 0.044 Uiso 1 1 calc R U . B 4
C20 C 0.6299(3) 0.3045(7) 0.1940(2) 0.0349(12) Uani 1 1 d . . . B 4
H20 H 0.6138 0.2834 0.2321 0.042 Uiso 1 1 calc R U . B 4
C21 C 0.7016(3) 0.3105(7) 0.1823(2) 0.0298(11) Uani 1 1 d . . . B 4
C22 C 0.7559(3) 0.2659(7) 0.2288(2) 0.0322(12) Uani 1 1 d . . . B 4
C23 C 0.8353(3) 0.3165(7) 0.2156(2) 0.0329(12) Uani 1 1 d . . . B 4
C24 C 0.8519(3) 0.3539(7) 0.1517(2) 0.0296(10) Uani 1 1 d . . . B 4
C25 C 0.9214(3) 0.3722(8) 0.1331(2) 0.0366(12) Uani 1 1 d . . . B 4
H25 H 0.9586 0.3619 0.1598 0.044 Uiso 1 1 calc R U . B 4
C26 C 0.9344(3) 0.4059(8) 0.0743(3) 0.0390(13) Uani 1 1 d . . . B 4
H26 H 0.9807 0.4151 0.0608 0.047 Uiso 1 1 calc R U . B 4
C27 C 0.8788(3) 0.4259(7) 0.0358(2) 0.0343(12) Uani 1 1 d . . . B 4
H27 H 0.8883 0.4507 -0.0036 0.041 Uiso 1 1 calc R U . B 4
C28 C 0.7934(3) 0.4540(8) 0.2962(2) 0.0380(13) Uani 1 1 d . . . B 4
C29 C 0.8302(4) 0.0500(8) 0.2394(3) 0.0461(15) Uani 1 1 d . . . B 4
S1 S 0.42812(7) 0.12572(19) -0.00064(10) 0.0477(3) Uani 1 1 d . . . E 4
S2 S 0.57224(10) 0.8648(3) 0.25601(13) 0.0784(7) Uani 1 1 d . . . F 4
F1 F 0.3562(3) -0.0077(7) 0.0852(2) 0.0750(14) Uani 1 1 d . . . G 4
F2 F 0.4681(2) 0.0033(7) 0.1003(3) 0.0791(15) Uani 1 1 d . . . H 4
F3 F 0.4037(3) 0.2072(7) 0.1092(2) 0.0774(14) Uani 1 1 d . . . I 4
F4 F 0.5830(15) 0.5867(19) 0.2774(11) 0.207(15) Uani 0.6 1 d D . P F 1
F5 F 0.6731(17) 0.687(4) 0.2386(14) 0.247(18) Uani 0.65 1 d D . P F 1
F6 F 0.637(2) 0.728(5) 0.3346(10) 0.22(2) Uani 0.5 1 d D . P F 1
F4' F 0.6102(12) 0.586(3) 0.3048(14) 0.124(12) Uani 0.4 1 d D . P F 2
F5' F 0.6789(11) 0.668(3) 0.2414(8) 0.075(6) Uani 0.35 1 d D . P F 2
F6' F 0.6763(12) 0.782(3) 0.3222(9) 0.131(9) Uani 0.5 1 d D . P F 2
O6 O 0.3679(3) 0.2182(7) -0.0154(2) 0.0610(14) Uani 1 1 d . . . . .
O7 O 0.4294(4) -0.0238(8) -0.0281(3) 0.0747(17) Uani 1 1 d . . . . .
O8 O 0.4942(3) 0.2062(8) 0.0012(4) 0.0847(18) Uani 1 1 d . . . . .
O9 O 0.5255(5) 0.8894(16) 0.3052(7) 0.176(6) Uani 1 1 d . . . . .
O10 O 0.5406(8) 0.802(2) 0.2057(7) 0.244(9) Uani 1 1 d . U . . .
O11 O 0.6190(4) 0.9788(9) 0.2420(6) 0.122(4) Uani 1 1 d . U . . .
C30 C 0.4134(4) 0.0795(9) 0.0772(3) 0.0510(16) Uani 1 1 d . . . . .
C31 C 0.6272(8) 0.7125(13) 0.2804(5) 0.108(4) Uani 1 1 d D . . . .
O4 O 0.1165(5) 0.7953(11) 0.3527(4) 0.097(2) Uani 1 1 d D . . . .
H4O' H 0.077(3) 0.842(9) 0.338(3) 0.05(2) Uiso 1 1 d D . . . .
H5O' H 0.113(8) 0.835(18) 0.390(3) 0.14(6) Uiso 1 1 d D . . . .
H6O H 0.416(4) 0.266(14) 0.270(5) 0.11(4) Uiso 1 1 d D . . . .
H5O H 0.480(3) 0.222(5) 0.253(3) 0.027(15) Uiso 1 1 d 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
O5 H6O 0.89(3) . ?
O5 H5O 0.91(3) . ?
Ru1 N2 1.980(4) . ?
Ru1 N5 2.027(4) . ?
Ru1 N4 2.067(4) . ?
Ru1 N1 2.083(5) . ?
Ru1 N3 2.090(5) . ?
Ru1 O3 2.125(4) . ?
O1 C28 1.242(8) . ?
O2 C29 1.213(9) . ?
O3 H3OA 0.90(3) . ?
O3 H4OA 0.90(3) . ?
N1 C1 1.334(8) . ?
N1 C5 1.367(7) . ?
N2 C10 1.340(8) . ?
N2 C6 1.348(8) . ?
N3 C15 1.339(8) . ?
N3 C11 1.359(7) . ?
N4 C27 1.342(7) . ?
N4 C16 1.352(7) . ?
N5 C18 1.349(7) . ?
N5 C17 1.357(6) . ?
N6 C28 1.349(8) . ?
N6 C23 1.437(8) . ?
N6 H6 0.8600 . ?
N7 C28 1.353(9) . ?
N7 C22 1.446(7) . ?
N7 H7N 0.8600 . ?
N8 C29 1.359(9) . ?
N8 C23 1.450(8) . ?
N8 H8N 0.8600 . ?
N9 C29 1.368(9) . ?
N9 C22 1.443(9) . ?
N9 H9N 0.8600 . ?
C1 C2 1.389(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.366(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(12) . ?
C3 H3A 0.9300 . ?
C4 C5 1.389(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.453(9) . ?
C6 C7 1.405(8) . ?
C7 C8 1.378(10) . ?
C7 H5N 0.9300 . ?
C8 C9 1.377(11) . ?
C8 H3N 0.9300 . ?
C9 C10 1.386(8) . ?
C9 H1N 0.9300 . ?
C10 C11 1.464(8) . ?
C11 C12 1.394(9) . ?
C12 C13 1.382(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.370(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.368(10) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C24 1.388(7) . ?
C16 C17 1.465(7) . ?
C17 C21 1.399(7) . ?
C18 C19 1.376(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.386(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.380(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.516(7) . ?
C22 C23 1.591(7) . ?
C23 C24 1.511(7) . ?
C24 C25 1.386(7) . ?
C25 C26 1.380(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.375(8) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
S1 O7 1.426(7) . ?
S1 O6 1.427(5) . ?
S1 O8 1.428(5) . ?
S1 C30 1.822(7) . ?
S2 O11 1.356(7) . ?
S2 O10 1.392(13) . ?
S2 O9 1.433(11) . ?
S2 C31 1.759(14) . ?
F1 C30 1.328(9) . ?
F2 C30 1.329(8) . ?
F3 C30 1.327(10) . ?
F4 C31 1.37(2) . ?
F5 C31 1.30(2) . ?
F6 C31 1.24(2) . ?
F4' C31 1.26(2) . ?
F5' C31 1.369(19) . ?
F6' C31 1.45(2) . ?
O4 H4O' 0.91(3) . ?
O4 H5O' 0.90(3) . ?

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
H6O O5 H5O 94(9) . . ?
N2 Ru1 N5 97.18(17) . . ?
N2 Ru1 N4 176.85(17) . . ?
N5 Ru1 N4 79.67(16) . . ?
N2 Ru1 N1 79.39(19) . . ?
N5 Ru1 N1 86.08(18) . . ?
N4 Ru1 N1 100.21(18) . . ?
N2 Ru1 N3 78.77(19) . . ?
N5 Ru1 N3 95.86(18) . . ?
N4 Ru1 N3 101.55(18) . . ?
N1 Ru1 N3 158.15(18) . . ?
N2 Ru1 O3 92.90(17) . . ?
N5 Ru1 O3 169.44(17) . . ?
N4 Ru1 O3 90.24(17) . . ?
N1 Ru1 O3 92.72(17) . . ?
N3 Ru1 O3 89.17(18) . . ?
Ru1 O3 H3OA 168(7) . . ?
Ru1 O3 H4OA 114(7) . . ?
H3OA O3 H4OA 77(9) . . ?
C1 N1 C5 119.4(5) . . ?
C1 N1 Ru1 127.3(4) . . ?
C5 N1 Ru1 112.7(4) . . ?
C10 N2 C6 123.0(5) . . ?
C10 N2 Ru1 119.1(4) . . ?
C6 N2 Ru1 117.9(4) . . ?
C15 N3 C11 118.7(5) . . ?
C15 N3 Ru1 128.1(4) . . ?
C11 N3 Ru1 113.2(4) . . ?
C27 N4 C16 118.1(4) . . ?
C27 N4 Ru1 127.6(4) . . ?
C16 N4 Ru1 114.2(3) . . ?
C18 N5 C17 117.8(4) . . ?
C18 N5 Ru1 126.8(4) . . ?
C17 N5 Ru1 115.0(3) . . ?
C28 N6 C23 111.9(5) . . ?
C28 N6 H6 124.1 . . ?
C23 N6 H6 124.1 . . ?
C28 N7 C22 112.7(5) . . ?
C28 N7 H7N 123.7 . . ?
C22 N7 H7N 123.7 . . ?
C29 N8 C23 113.8(5) . . ?
C29 N8 H8N 123.1 . . ?
C23 N8 H8N 123.1 . . ?
C29 N9 C22 112.6(5) . . ?
C29 N9 H9N 123.7 . . ?
C22 N9 H9N 123.7 . . ?
N1 C1 C2 121.5(6) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C3 C2 C1 119.3(7) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.7(7) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C3 C4 C5 119.6(7) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 120.3(6) . . ?
N1 C5 C6 115.7(5) . . ?
C4 C5 C6 123.9(6) . . ?
N2 C6 C7 118.5(6) . . ?
N2 C6 C5 114.0(5) . . ?
C7 C6 C5 127.4(6) . . ?
C8 C7 C6 119.0(6) . . ?
C8 C7 H5N 120.5 . . ?
C6 C7 H5N 120.5 . . ?
C9 C8 C7 120.7(6) . . ?
C9 C8 H3N 119.7 . . ?
C7 C8 H3N 119.7 . . ?
C8 C9 C10 118.9(6) . . ?
C8 C9 H1N 120.5 . . ?
C10 C9 H1N 120.5 . . ?
N2 C10 C9 119.8(6) . . ?
N2 C10 C11 113.3(5) . . ?
C9 C10 C11 126.9(6) . . ?
N3 C11 C12 121.2(6) . . ?
N3 C11 C10 115.7(5) . . ?
C12 C11 C10 123.1(5) . . ?
C13 C12 C11 118.9(6) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C14 C13 C12 119.1(6) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 119.8(7) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
N3 C15 C14 122.3(6) . . ?
N3 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
N4 C16 C24 122.8(5) . . ?
N4 C16 C17 115.0(4) . . ?
C24 C16 C17 122.2(5) . . ?
N5 C17 C21 122.4(4) . . ?
N5 C17 C16 115.7(4) . . ?
C21 C17 C16 122.0(4) . . ?
N5 C18 C19 122.6(5) . . ?
N5 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C20 119.4(5) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 119.2(5) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C17 118.5(5) . . ?
C20 C21 C22 121.4(5) . . ?
C17 C21 C22 120.1(5) . . ?
N9 C22 N7 114.9(5) . . ?
N9 C22 C21 109.7(5) . . ?
N7 C22 C21 113.4(5) . . ?
N9 C22 C23 101.9(5) . . ?
N7 C22 C23 100.2(4) . . ?
C21 C22 C23 116.1(4) . . ?
N6 C23 N8 114.8(5) . . ?
N6 C23 C24 112.6(5) . . ?
N8 C23 C24 110.9(5) . . ?
N6 C23 C22 102.1(4) . . ?
N8 C23 C22 100.1(5) . . ?
C24 C23 C22 115.6(4) . . ?
C25 C24 C16 118.2(5) . . ?
C25 C24 C23 120.6(5) . . ?
C16 C24 C23 121.2(5) . . ?
C26 C25 C24 118.9(5) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C27 C26 C25 119.9(5) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
N4 C27 C26 122.1(5) . . ?
N4 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
O1 C28 N6 124.1(6) . . ?
O1 C28 N7 126.9(6) . . ?
N6 C28 N7 109.0(5) . . ?
O2 C29 N8 127.4(7) . . ?
O2 C29 N9 125.3(7) . . ?
N8 C29 N9 107.3(6) . . ?
O7 S1 O6 114.4(4) . . ?
O7 S1 O8 115.7(4) . . ?
O6 S1 O8 115.7(4) . . ?
O7 S1 C30 103.0(4) . . ?
O6 S1 C30 103.1(3) . . ?
O8 S1 C30 102.2(4) . . ?
O11 S2 O10 111.7(9) . . ?
O11 S2 O9 118.3(9) . . ?
O10 S2 O9 115.1(10) . . ?
O11 S2 C31 103.1(6) . . ?
O10 S2 C31 102.7(9) . . ?
O9 S2 C31 103.4(6) . . ?
F3 C30 F1 106.2(6) . . ?
F3 C30 F2 107.5(6) . . ?
F1 C30 F2 107.5(6) . . ?
F3 C30 S1 111.4(5) . . ?
F1 C30 S1 112.2(5) . . ?
F2 C30 S1 111.6(5) . . ?
F6 C31 F5 129(3) . . ?
F6 C31 F4 103(2) . . ?
F5 C31 F4 103.9(19) . . ?
F4' C31 F5' 102.8(19) . . ?
F4' C31 F6' 103(2) . . ?
F5' C31 F6' 94.4(16) . . ?
H4O' O4 H5O' 96(10) . . ?

_refine_diff_density_max         0.616
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.065

_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_cu_RTBCLLT_0m
_database_code_depnum_ccdc_archive 'CCDC 1550014'
_audit_update_record             
;
2017-08-12 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H31 Cl2 N9 O7 Ru'
_chemical_formula_sum            'C29 H31 Cl2 N9 O7 Ru'
_chemical_formula_weight         789.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   14.1145(2)
_cell_length_b                   16.1624(2)
_cell_length_c                   28.6960(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6546.25(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    4881
_cell_measurement_theta_min      4.12
_cell_measurement_theta_max      68.12

_exptl_crystal_description       SHEET
_exptl_crystal_colour            RED
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_F_000             3216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    5.902
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.172
_exptl_absorpt_correction_T_max  0.662
_exptl_absorpt_process_details   'BRUKER SADABS'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21904
_diffrn_reflns_av_unetI/netI     0.1599
_diffrn_reflns_av_R_equivalents  0.2129
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.080
_diffrn_reflns_theta_max         68.226
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             5820
_reflns_number_gt                2676
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5820
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2675
_refine_ls_R_factor_gt           0.1104
_refine_ls_wR_factor_ref         0.3908
_refine_ls_wR_factor_gt          0.2809
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_restrained_S_all      1.207
_refine_ls_shift/su_max          0.083
_refine_ls_shift/su_mean         0.011

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 0.09804(9) 0.04816(6) 0.31641(3) 0.0431(5) Uani 1 1 d . . . A 1
Cl1 Cl -0.0701(3) 0.0424(2) 0.29861(12) 0.0593(12) Uani 1 1 d . . . A 1
O1 O 0.3269(9) 0.3220(7) 0.4892(4) 0.091(4) Uani 1 1 d . . . A 1
O2 O 0.4066(8) -0.0153(9) 0.5467(3) 0.093(4) Uani 1 1 d . . . A 1
O3 O 0.7314(8) 0.6289(7) 0.4240(3) 0.082(4) Uani 1 1 d . . . B 1
O4 O 0.6484(13) 0.7177(10) 0.3509(6) 0.156(6) Uani 1 1 d . . . C 1
N1 N 0.1036(8) 0.1708(6) 0.2978(4) 0.046(3) Uani 1 1 d . . . A 1
N2 N 0.1258(9) 0.0378(7) 0.2494(3) 0.043(3) Uani 1 1 d . . . A 1
N3 N 0.1056(8) -0.0774(7) 0.3090(3) 0.045(3) Uani 1 1 d . . . A 1
N4 N 0.0803(9) 0.0642(6) 0.3882(3) 0.040(3) Uani 1 1 d . . . A 1
N5 N 0.2329(7) 0.0534(5) 0.3383(3) 0.032(3) Uani 1 1 d . . . A 1
N6 N 0.2516(10) 0.1982(8) 0.5025(5) 0.074(4) Uani 1 1 d . . . A 1
H6 H 0.2129 0.2151 0.5241 0.089 Uiso 1 1 calc R U . A 1
N7 N 0.3689(10) 0.2016(8) 0.4519(4) 0.069(4) Uani 1 1 d . . . A 1
H7A H 0.4122 0.2223 0.4338 0.083 Uiso 1 1 calc R U . A 1
N8 N 0.4092(10) 0.0660(8) 0.4812(4) 0.070(4) Uani 1 1 d . . . A 1
H8 H 0.4691 0.0601 0.4749 0.084 Uiso 1 1 calc R U . A 1
N9 N 0.2742(10) 0.0533(8) 0.5197(4) 0.064(4) Uani 1 1 d . . . A 1
H9A H 0.2326 0.0341 0.5393 0.076 Uiso 1 1 calc R U . A 1
C1 C 0.0962(12) 0.2392(9) 0.3246(6) 0.071(6) Uani 1 1 d . . . A 1
H1 H 0.0862 0.2325 0.3568 0.086 Uiso 1 1 calc R U . A 1
C2 C 0.1028(12) 0.3187(11) 0.3071(7) 0.078(6) Uani 1 1 d . . . A 1
H2 H 0.0966 0.3644 0.3271 0.093 Uiso 1 1 calc R U . A 1
C3 C 0.1181(13) 0.3303(10) 0.2612(6) 0.077(6) Uani 1 1 d . . . A 1
H3 H 0.1220 0.3841 0.2489 0.093 Uiso 1 1 calc R U . A 1
C4 C 0.1277(12) 0.2635(9) 0.2327(5) 0.064(5) Uani 1 1 d . . . A 1
H4 H 0.1391 0.2706 0.2007 0.076 Uiso 1 1 calc R U . A 1
C5 C 0.1207(11) 0.1851(9) 0.2515(5) 0.056(4) Uani 1 1 d . . . A 1
C6 C 0.1314(11) 0.1093(10) 0.2241(5) 0.053(4) Uani 1 1 d . . . A 1
C7 C 0.1490(13) 0.1034(11) 0.1768(5) 0.065(5) Uani 1 1 d . . . A 1
H7 H 0.1541 0.1513 0.1584 0.078 Uiso 1 1 calc R U . A 1
C8 C 0.1591(13) 0.0251(11) 0.1567(5) 0.070(5) Uani 1 1 d . . . A 1
H8A H 0.1694 0.0202 0.1245 0.083 Uiso 1 1 calc R U . A 1
C9 C 0.1540(14) -0.0444(9) 0.1839(4) 0.062(5) Uani 1 1 d . . . A 1
H9 H 0.1637 -0.0967 0.1703 0.074 Uiso 1 1 calc R U . A 1
C10 C 0.1347(13) -0.0382(9) 0.2310(5) 0.057(5) Uani 1 1 d . . . A 1
C11 C 0.1247(11) -0.1042(10) 0.2642(5) 0.054(4) Uani 1 1 d . . . A 1
C12 C 0.1305(11) -0.1870(9) 0.2538(5) 0.057(4) Uani 1 1 d . . . A 1
H12 H 0.1423 -0.2036 0.2229 0.069 Uiso 1 1 calc R U . A 1
C13 C 0.1194(12) -0.2449(10) 0.2875(6) 0.070(5) Uani 1 1 d . . . A 1
H13 H 0.1245 -0.3015 0.2802 0.084 Uiso 1 1 calc R U . A 1
C14 C 0.1008(13) -0.2203(10) 0.3324(6) 0.081(6) Uani 1 1 d . . . A 1
H14 H 0.0927 -0.2599 0.3561 0.097 Uiso 1 1 calc R U . A 1
C15 C 0.0940(12) -0.1378(9) 0.3422(6) 0.075(6) Uani 1 1 d . . . A 1
H15 H 0.0809 -0.1217 0.3730 0.090 Uiso 1 1 calc R U . A 1
C16 C 0.1610(13) 0.0782(8) 0.4115(4) 0.050(4) Uani 1 1 d . . . A 1
C17 C 0.2485(12) 0.0724(8) 0.3844(4) 0.042(4) Uani 1 1 d . . . A 1
C18 C 0.3153(11) 0.0395(7) 0.3135(4) 0.037(4) Uani 1 1 d . . . A 1
H18 H 0.3096 0.0242 0.2821 0.045 Uiso 1 1 calc R U . A 1
C19 C 0.4047(10) 0.0464(7) 0.3316(5) 0.040(4) Uani 1 1 d . . . A 1
H19 H 0.4581 0.0356 0.3130 0.048 Uiso 1 1 calc R U . A 1
C20 C 0.4147(13) 0.0690(8) 0.3766(5) 0.056(5) Uani 1 1 d . . . A 1
H20 H 0.4755 0.0757 0.3894 0.067 Uiso 1 1 calc R U . A 1
C21 C 0.3350(14) 0.0824(8) 0.4036(4) 0.052(4) Uani 1 1 d . . . A 1
C22 C 0.3438(12) 0.1145(9) 0.4532(4) 0.050(4) Uani 1 1 d . . . A 1
C23 C 0.2536(12) 0.1139(9) 0.4840(4) 0.051(4) Uani 1 1 d . . . A 1
C24 C 0.1620(10) 0.0956(8) 0.4590(4) 0.037(3) Uani 1 1 d . . . A 1
C25 C 0.0768(12) 0.0965(9) 0.4824(5) 0.056(4) Uani 1 1 d . . . A 1
H25 H 0.0755 0.1086 0.5145 0.067 Uiso 1 1 calc R U . A 1
C26 C -0.0073(13) 0.0797(9) 0.4591(4) 0.062(5) Uani 1 1 d . . . A 1
H26 H -0.0653 0.0775 0.4752 0.074 Uiso 1 1 calc R U . A 1
C27 C -0.0032(13) 0.0661(8) 0.4113(5) 0.051(4) Uani 1 1 d . . . A 1
H27 H -0.0598 0.0581 0.3946 0.061 Uiso 1 1 calc R U . A 1
C28 C 0.3176(15) 0.2463(12) 0.4820(5) 0.070(5) Uani 1 1 d . . . A 1
C29 C 0.3649(15) 0.0305(12) 0.5187(4) 0.071(6) Uani 1 1 d . . . A 1
Cl2 Cl 0.4189(3) 0.7456(2) 0.07861(15) 0.0739(14) Uani 1 1 d . . . D 1
O5 O 0.3331(9) 0.9128(7) 0.1096(4) 0.096(4) Uani 1 1 d . . . E 1
O6 O 0.208(3) 0.3915(14) 0.4226(9) 0.316(17) Uani 1 1 d . . . F 1
O7 O 0.068(4) 0.315(2) 0.4525(19) 0.26(3) Uani 0.5 1 d . . P G 1
O7' O 0.950(4) 0.336(2) 0.4064(12) 0.24(3) Uani 0.5 1 d . . P H 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 1.970(10) . ?
Ru1 N5 2.007(10) . ?
Ru1 N3 2.044(10) . ?
Ru1 N1 2.055(10) . ?
Ru1 N4 2.092(9) . ?
Ru1 Cl1 2.429(5) . ?
O1 C28 1.247(19) . ?
O2 C29 1.241(19) . ?
N1 C1 1.351(16) . ?
N1 C5 1.371(17) . ?
N2 C10 1.343(16) . ?
N2 C6 1.368(16) . ?
N3 C15 1.375(16) . ?
N3 C11 1.382(16) . ?
N4 C16 1.339(17) . ?
N4 C27 1.352(17) . ?
N5 C17 1.375(15) . ?
N5 C18 1.381(16) . ?
N6 C28 1.35(2) . ?
N6 C23 1.463(16) . ?
N6 H6 0.8700 . ?
N7 C28 1.337(18) . ?
N7 C22 1.452(18) . ?
N7 H7A 0.8700 . ?
N8 C29 1.371(19) . ?
N8 C22 1.453(17) . ?
N8 H8 0.8700 . ?
N9 C29 1.33(2) . ?
N9 C23 1.446(16) . ?
N9 H9A 0.8700 . ?
C1 C2 1.38(2) . ?
C1 H1 0.9400 . ?
C2 C3 1.35(2) . ?
C2 H2 0.9400 . ?
C3 C4 1.36(2) . ?
C3 H3 0.9400 . ?
C4 C5 1.380(18) . ?
C4 H4 0.9400 . ?
C5 C6 1.46(2) . ?
C6 C7 1.383(17) . ?
C7 C8 1.40(2) . ?
C7 H7 0.9400 . ?
C8 C9 1.368(18) . ?
C8 H8A 0.9400 . ?
C9 C10 1.385(18) . ?
C9 H9 0.9400 . ?
C10 C11 1.437(19) . ?
C11 C12 1.373(19) . ?
C12 C13 1.36(2) . ?
C12 H12 0.9400 . ?
C13 C14 1.37(2) . ?
C13 H13 0.9400 . ?
C14 C15 1.367(19) . ?
C14 H14 0.9400 . ?
C15 H15 0.9400 . ?
C16 C24 1.391(16) . ?
C16 C17 1.463(19) . ?
C17 C21 1.349(19) . ?
C18 C19 1.369(18) . ?
C18 H18 0.9400 . ?
C19 C20 1.347(18) . ?
C19 H19 0.9400 . ?
C20 C21 1.38(2) . ?
C20 H20 0.9400 . ?
C21 C22 1.521(16) . ?
C22 C23 1.551(19) . ?
C23 C24 1.508(19) . ?
C24 C25 1.379(18) . ?
C25 C26 1.389(19) . ?
C25 H25 0.9400 . ?
C26 C27 1.392(17) . ?
C26 H26 0.9400 . ?
C27 H27 0.9400 . ?

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 96.9(4) . . ?
N2 Ru1 N3 78.6(4) . . ?
N5 Ru1 N3 91.5(4) . . ?
N2 Ru1 N1 79.7(4) . . ?
N5 Ru1 N1 90.3(4) . . ?
N3 Ru1 N1 158.3(4) . . ?
N2 Ru1 N4 174.9(5) . . ?
N5 Ru1 N4 78.4(4) . . ?
N3 Ru1 N4 103.4(4) . . ?
N1 Ru1 N4 98.1(4) . . ?
N2 Ru1 Cl1 89.2(4) . . ?
N5 Ru1 Cl1 173.9(3) . . ?
N3 Ru1 Cl1 89.5(3) . . ?
N1 Ru1 Cl1 91.1(3) . . ?
N4 Ru1 Cl1 95.5(4) . . ?
C1 N1 C5 115.4(13) . . ?
C1 N1 Ru1 129.7(10) . . ?
C5 N1 Ru1 114.9(9) . . ?
C10 N2 C6 124.0(11) . . ?
C10 N2 Ru1 118.7(9) . . ?
C6 N2 Ru1 117.3(9) . . ?
C15 N3 C11 116.5(12) . . ?
C15 N3 Ru1 128.8(9) . . ?
C11 N3 Ru1 114.8(9) . . ?
C16 N4 C27 119.6(12) . . ?
C16 N4 Ru1 114.3(10) . . ?
C27 N4 Ru1 126.0(10) . . ?
C17 N5 C18 113.4(12) . . ?
C17 N5 Ru1 117.5(10) . . ?
C18 N5 Ru1 129.1(8) . . ?
C28 N6 C23 111.4(13) . . ?
C28 N6 H6 124.3 . . ?
C23 N6 H6 124.3 . . ?
C28 N7 C22 112.1(15) . . ?
C28 N7 H7A 124.0 . . ?
C22 N7 H7A 124.0 . . ?
C29 N8 C22 111.8(15) . . ?
C29 N8 H8 124.1 . . ?
C22 N8 H8 124.1 . . ?
C29 N9 C23 111.5(14) . . ?
C29 N9 H9A 124.3 . . ?
C23 N9 H9A 124.3 . . ?
N1 C1 C2 123.2(16) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 119.7(17) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 119.5(16) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 119.2(15) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 123.0(15) . . ?
N1 C5 C6 113.5(12) . . ?
C4 C5 C6 123.5(14) . . ?
N2 C6 C7 118.3(14) . . ?
N2 C6 C5 114.6(11) . . ?
C7 C6 C5 127.1(14) . . ?
C6 C7 C8 119.0(14) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C9 C8 C7 120.3(12) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C8 C9 C10 120.5(13) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
N2 C10 C9 117.9(13) . . ?
N2 C10 C11 114.2(12) . . ?
C9 C10 C11 127.9(13) . . ?
C12 C11 N3 121.3(13) . . ?
C12 C11 C10 124.9(13) . . ?
N3 C11 C10 113.7(12) . . ?
C13 C12 C11 120.6(14) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 119.5(14) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 119.3(16) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 N3 122.8(15) . . ?
C14 C15 H15 118.6 . . ?
N3 C15 H15 118.6 . . ?
N4 C16 C24 122.1(15) . . ?
N4 C16 C17 116.2(12) . . ?
C24 C16 C17 121.7(14) . . ?
C21 C17 N5 124.3(14) . . ?
C21 C17 C16 122.6(12) . . ?
N5 C17 C16 113.1(13) . . ?
C19 C18 N5 124.5(12) . . ?
C19 C18 H18 117.7 . . ?
N5 C18 H18 117.7 . . ?
C20 C19 C18 118.8(14) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C19 C20 C21 119.5(15) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C17 C21 C20 119.2(13) . . ?
C17 C21 C22 119.8(14) . . ?
C20 C21 C22 120.7(15) . . ?
N7 C22 N8 112.5(12) . . ?
N7 C22 C21 109.2(11) . . ?
N8 C22 C21 112.6(12) . . ?
N7 C22 C23 102.8(12) . . ?
N8 C22 C23 101.7(11) . . ?
C21 C22 C23 117.6(13) . . ?
N9 C23 N6 112.2(11) . . ?
N9 C23 C24 112.1(12) . . ?
N6 C23 C24 109.9(12) . . ?
N9 C23 C22 104.0(12) . . ?
N6 C23 C22 102.5(13) . . ?
C24 C23 C22 115.7(10) . . ?
C25 C24 C16 118.1(14) . . ?
C25 C24 C23 120.9(11) . . ?
C16 C24 C23 121.0(13) . . ?
C24 C25 C26 120.6(13) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C27 118.1(15) . . ?
C25 C26 H26 121.0 . . ?
C27 C26 H26 121.0 . . ?
N4 C27 C26 121.4(15) . . ?
N4 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
O1 C28 N7 125(2) . . ?
O1 C28 N6 124.4(16) . . ?
N7 C28 N6 110.1(16) . . ?
O2 C29 N9 127.4(16) . . ?
O2 C29 N8 122.8(18) . . ?
N9 C29 N8 109.8(16) . . ?

_refine_diff_density_max         1.391
_refine_diff_density_min         -2.868
_refine_diff_density_rms         0.274

_shelxl_version_number           2014-3

