# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
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data_sal49s_sq
_database_code_depnum_ccdc_archive 'CCDC 1489206'
_audit_update_record             
;
2016-06-30 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;
_audit_creation_date             2016-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
'Bis(1,4,5,8-tetraazaphenanthrene)(3-methyl-pyrazino[2,3-h]dipyrido[3,2-a:2?,3?-c]phenazine)ruthenium(II) chloride '
_chemical_formula_moiety         'C41 H23 N14 Ru, C41 H24 N14 Ru, 4(Cl)'
_chemical_formula_sum            'C82 H47 Cl4 N28 Ru2'
_chemical_formula_weight         1768.41
_chemical_melting_point          >250
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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.41(5)
_cell_length_b                   20.75(7)
_cell_length_c                   21.49(8)
_cell_angle_alpha                63.55(6)
_cell_angle_beta                 80.88(6)
_cell_angle_gamma                88.05(6)
_cell_volume                     5282(33)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3832
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.39
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.910
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.5489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1059 before and 0.0793 after correction.
The Ratio of minimum to maximum transmission is 0.7372.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1782
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.079
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1647
_diffrn_reflns_av_unetI/netI     0.2032
_diffrn_reflns_Laue_measured_fraction_full 0.930
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40213
_diffrn_reflns_point_group_measured_fraction_full 0.930
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        20.698
_diffrn_reflns_theta_max         20.698
_diffrn_reflns_theta_min         1.539
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4111
_reflns_number_total             10142
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1047
_refine_ls_number_reflns         10142
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.2165
_refine_ls_R_factor_gt           0.0992
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1896P)²+1.6332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2605
_refine_ls_wR_factor_ref         0.3361
_refine_special_details          ', SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N9-C28 \\sim N8-C25
 with sigma of 0.02
 N8-C24 \\sim N9-C29
 with sigma of 0.02
3. Rigid bond restraints
 C47
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C55
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C52
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C59
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C63
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N23, C69
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C80, C81
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N22, C66
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C74, C75
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C73, C76
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N8, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C29, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C36, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C79) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C55) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(N20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C52) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.1
Uanis(C59) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C63) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(N15) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C67) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C47) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C33)
\\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.1
Uanis(C2) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.1
Uanis(C14) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C15) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C36) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C9(H9), C13(H13), C23(H23), C19(H19), C4(H4), C3(H3), C2(H2),
 C8(H8), C24(H24), C27(H27), C30(H30), C33(H33), C36(H36), C37(H37), C40(H40),
 C43(H43), C44(H44), C45(H45), C59(H59), C60(H60), C61(H61), C54(H54), C50(H50),
  C49(H49), C71(H71), C70(H70), C68(H68), C67(H67), C65(H65), C64(H64),
 C75(H75), C74(H74), C81(H81), C80(H80), C78(H78), C77(H77), C26(H26), C29(H29),
  C34(H34), C39(H39)
5.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C53(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ru1 Ru 0.71053(13) 0.22199(7) 0.65128(9) 0.0847(7) Uani 1 1 d . . . . .
Ru2 Ru 0.32717(12) 0.26846(7) 0.17363(8) 0.0770(7) Uani 1 1 d . . . . .
Cl2 Cl 0.3281(9) 0.7339(5) 0.0074(5) 0.250(5) Uani 1 1 d . . . . .
Cl3 Cl 0.5362(9) 0.3921(6) 0.4424(7) 0.270(6) Uani 1 1 d . . . . .
Cl1 Cl 0.8117(14) 0.0324(9) 0.2090(8) 0.410(11) Uani 1 1 d . . . . .
C12 C 0.9693(14) -0.3325(8) 0.5290(10) 0.101(7) Uani 1 1 d . . . . .
H12A H 0.9815 -0.3276 0.4809 0.151 Uiso 1 1 calc GR . . . .
H12B H 0.9095 -0.3644 0.5556 0.151 Uiso 1 1 calc GR . . . .
H12C H 1.0281 -0.3530 0.5519 0.151 Uiso 1 1 calc GR . . . .
N6 N 0.7616(10) 0.1208(7) 0.6794(9) 0.067(4) Uani 1 1 d . . . . .
C18 C 0.8335(12) -0.0190(9) 0.6977(11) 0.070(5) Uani 1 1 d . . . . .
H18 H 0.8572 -0.0650 0.7047 0.084 Uiso 1 1 calc R . . . .
C6 C 0.8478(11) 0.0832(9) 0.4977(13) 0.059(5) Uani 1 1 d . . . . .
N1 N 0.7582(10) 0.2304(8) 0.5531(8) 0.076(4) Uani 1 1 d . . . . .
N2 N 0.8658(9) 0.0736(8) 0.4387(9) 0.065(4) Uani 1 1 d . . . . .
C7 C 0.8877(11) 0.0043(10) 0.4478(12) 0.054(5) Uani 1 1 d . . . . .
C9 C 0.9203(11) -0.0769(12) 0.3936(13) 0.086(6) Uani 1 1 d . . . . .
H9 H 0.9281 -0.0849 0.3529 0.104 Uiso 1 1 calc R . . . .
N3 N 0.9447(10) -0.2038(9) 0.4602(9) 0.072(4) Uani 1 1 d . . . . .
C11 C 0.9505(12) -0.2544(10) 0.5266(15) 0.078(6) Uani 1 1 d . . . . .
C13 C 0.9389(12) -0.2461(10) 0.5875(11) 0.066(5) Uani 1 1 d . . . . .
H13 H 0.9442 -0.2862 0.6313 0.079 Uiso 1 1 calc R . . . .
N4 N 0.9196(9) -0.1798(10) 0.5842(10) 0.081(5) Uani 1 1 d . . . . .
N5 N 0.8706(9) -0.0437(7) 0.5741(9) 0.059(4) Uani 1 1 d . . . . .
N10 N 0.649(2) 0.2040(9) 0.7556(9) 0.099(6) Uani 1 1 d . . . . .
N7 N 0.5665(10) 0.1820(6) 0.6594(10) 0.056(4) Uani 1 1 d . . . . .
C23 C 0.5192(17) 0.1713(9) 0.6137(10) 0.071(6) Uani 1 1 d . . . . .
H23 H 0.5568 0.1828 0.5684 0.086 Uiso 1 1 calc R . . . .
N14 N 0.6667(14) 0.3297(7) 0.6160(7) 0.075(4) Uani 1 1 d . . . . .
N15 N 0.3236(10) 0.2547(8) 0.2757(7) 0.053(4) Uani 1 1 d . U . . .
N20 N 0.3757(9) 0.1640(7) 0.2202(8) 0.059(4) Uani 1 1 d . U . . .
C62 C 0.3739(12) 0.1379(10) 0.2934(9) 0.060(5) Uani 1 1 d . . . . .
N19 N 0.4022(9) -0.0267(8) 0.4505(8) 0.060(4) Uani 1 1 d . . . . .
N18 N 0.4305(10) -0.1709(9) 0.5409(8) 0.069(4) Uani 1 1 d . . . . .
N17 N 0.3868(10) -0.2237(9) 0.6919(7) 0.081(5) Uani 1 1 d . . . . .
N16 N 0.3447(9) 0.0654(9) 0.5139(9) 0.065(4) Uani 1 1 d . . . . .
N21 N 0.4745(13) 0.3201(8) 0.1456(7) 0.073(4) Uani 1 1 d . . . . .
C63 C 0.4669(17) 0.3940(9) 0.1191(9) 0.068(5) Uani 1 1 d . U . . .
C72 C 0.3665(18) 0.4236(11) 0.1148(8) 0.083(6) Uani 1 1 d . . . . .
N24 N 0.2846(14) 0.3752(6) 0.1359(6) 0.054(4) Uani 1 1 d . . . . .
N25 N 0.3226(17) 0.2683(7) 0.0789(9) 0.077(5) Uani 1 1 d . . . . .
N28 N 0.1766(11) 0.2264(7) 0.1934(12) 0.066(4) Uani 1 1 d . . . . .
C21 C 0.7948(12) 0.1020(9) 0.6230(11) 0.057(5) Uani 1 1 d . . . . .
C17 C 0.8246(10) 0.0344(8) 0.6294(11) 0.053(5) Uani 1 1 d . . . . .
C19 C 0.8073(13) -0.0036(10) 0.7549(11) 0.071(5) Uani 1 1 d . . . . .
H19 H 0.8143 -0.0393 0.8008 0.085 Uiso 1 1 calc R . . . .
C20 C 0.7699(13) 0.0651(11) 0.7461(11) 0.081(6) Uani 1 1 d . . . . .
C16 C 0.8499(11) 0.0234(12) 0.5643(12) 0.066(5) Uani 1 1 d . . . . .
C5 C 0.8170(12) 0.1531(10) 0.4926(11) 0.059(5) Uani 1 1 d . . . . .
C4 C 0.8204(11) 0.2190(11) 0.4248(9) 0.062(5) Uani 1 1 d . . . . .
H4 H 0.8420 0.2154 0.3822 0.075 Uiso 1 1 calc R . . . .
C3 C 0.7942(13) 0.2837(9) 0.4211(10) 0.062(5) Uani 1 1 d . . . . .
H3 H 0.7967 0.3255 0.3774 0.074 Uiso 1 1 calc R . . . .
C2 C 0.7626(13) 0.2858(9) 0.4866(13) 0.085(6) Uani 1 1 d . U . . .
H2 H 0.7421 0.3311 0.4839 0.102 Uiso 1 1 calc R . . . .
C1 C 0.7904(11) 0.1613(9) 0.5534(14) 0.073(6) Uani 1 1 d . . . . .
C15 C 0.8903(11) -0.0536(10) 0.5161(12) 0.055(5) Uani 1 1 d . U . . .
C14 C 0.9139(11) -0.1236(10) 0.5198(13) 0.062(5) Uani 1 1 d . U . . .
C10 C 0.9278(11) -0.1351(11) 0.4581(13) 0.066(5) Uani 1 1 d . . . . .
C8 C 0.9021(10) -0.0078(9) 0.3858(11) 0.065(5) Uani 1 1 d . . . . .
H8 H 0.8991 0.0308 0.3406 0.078 Uiso 1 1 calc R . . . .
C31 C 0.547(3) 0.1758(12) 0.7720(17) 0.105(8) Uani 1 1 d . . . . .
C22 C 0.503(2) 0.1626(11) 0.7248(15) 0.087(7) Uani 1 1 d . . . . .
C24 C 0.4197(16) 0.1447(9) 0.6269(12) 0.079(6) Uani 1 1 d D U . . .
H24 H 0.3943 0.1387 0.5909 0.094 Uiso 1 1 calc R . . . .
N8 N 0.3579(18) 0.1273(13) 0.6889(13) 0.154(9) Uani 1 1 d D U . . .
C25 C 0.401(2) 0.1355(10) 0.7410(15) 0.095(8) Uani 1 1 d D . . . .
C27 C 0.394(3) 0.1322(16) 0.8531(18) 0.151(13) Uani 1 1 d . . . . .
H27 H 0.3528 0.1260 0.8958 0.182 Uiso 1 1 calc R . . . .
C28 C 0.501(3) 0.1605(12) 0.8437(17) 0.134(11) Uani 1 1 d D . . . .
N9 N 0.549(3) 0.1753(18) 0.8907(17) 0.25(2) Uani 1 1 d D . . . .
C30 C 0.691(2) 0.2155(12) 0.7995(15) 0.131(10) Uani 1 1 d . U . . .
H30 H 0.7581 0.2356 0.7841 0.158 Uiso 1 1 calc R . . . .
C41 C 0.7477(18) 0.3729(11) 0.6119(10) 0.082(6) Uani 1 1 d . . . . .
C32 C 0.837(2) 0.3468(10) 0.6268(11) 0.098(7) Uani 1 1 d . . . . .
N11 N 0.8409(13) 0.2661(8) 0.6504(8) 0.086(5) Uani 1 1 d . . . . .
C33 C 0.9322(19) 0.2355(11) 0.6694(12) 0.120(8) Uani 1 1 d . U . . .
H33 H 0.9375 0.1854 0.6830 0.144 Uiso 1 1 calc R . . . .
C35 C 0.924(2) 0.3869(14) 0.6230(15) 0.139(10) Uani 1 1 d . . . . .
C36 C 0.912(3) 0.4724(14) 0.5905(16) 0.171(13) Uani 1 1 d . U . . .
H36 H 0.9663 0.5040 0.5835 0.205 Uiso 1 1 calc R . . . .
C37 C 0.819(2) 0.4987(14) 0.5728(16) 0.147(11) Uani 1 1 d . U . . .
H37 H 0.8111 0.5493 0.5525 0.177 Uiso 1 1 calc R . . . .
C38 C 0.736(2) 0.4547(9) 0.5832(10) 0.092(7) Uani 1 1 d . . . . .
C40 C 0.5758(15) 0.3587(9) 0.6003(9) 0.067(5) Uani 1 1 d . U . . .
H40 H 0.5216 0.3278 0.6048 0.081 Uiso 1 1 calc R . . . .
C43 C 0.3050(11) 0.3002(10) 0.3018(10) 0.060(5) Uani 1 1 d . . . . .
H43 H 0.2919 0.3475 0.2688 0.072 Uiso 1 1 calc R . . . .
C44 C 0.3012(12) 0.2907(11) 0.3704(11) 0.067(5) Uani 1 1 d . . . . .
H44 H 0.2872 0.3283 0.3840 0.080 Uiso 1 1 calc R . . . .
C45 C 0.3201(11) 0.2198(11) 0.4180(9) 0.055(4) Uani 1 1 d . . . . .
H45 H 0.3181 0.2084 0.4662 0.066 Uiso 1 1 calc R . . . .
C46 C 0.3411(11) 0.1672(9) 0.3966(10) 0.054(5) Uani 1 1 d . . . . .
C47 C 0.3591(10) 0.0893(9) 0.4445(12) 0.060(5) Uani 1 1 d . U . . .
C57 C 0.3861(11) 0.0443(9) 0.4104(12) 0.065(6) Uani 1 1 d . . . . .
C58 C 0.3984(13) 0.0690(9) 0.3336(10) 0.061(5) Uani 1 1 d . . . . .
C59 C 0.4339(12) 0.0232(9) 0.3035(11) 0.072(5) Uani 1 1 d . U . . .
H59 H 0.4540 -0.0240 0.3317 0.086 Uiso 1 1 calc R . . . .
C60 C 0.4390(13) 0.0486(10) 0.2321(11) 0.080(6) Uani 1 1 d . . . . .
H60 H 0.4621 0.0187 0.2103 0.096 Uiso 1 1 calc R . . . .
C61 C 0.4100(12) 0.1192(10) 0.1911(9) 0.073(5) Uani 1 1 d . . . . .
H61 H 0.4144 0.1361 0.1418 0.087 Uiso 1 1 calc R . . . .
C42 C 0.3462(11) 0.1882(11) 0.3230(12) 0.064(5) Uani 1 1 d . . . . .
C56 C 0.3865(10) -0.0510(10) 0.5246(11) 0.063(5) Uani 1 1 d . U . . .
C55 C 0.3993(11) -0.1285(10) 0.5714(11) 0.061(5) Uani 1 1 d . U . . .
C54 C 0.4392(12) -0.2422(11) 0.5868(11) 0.079(6) Uani 1 1 d . . . . .
H54 H 0.4612 -0.2757 0.5690 0.095 Uiso 1 1 calc R . . . .
C52 C 0.4155(13) -0.2657(10) 0.6609(12) 0.072(6) Uani 1 1 d . U . . .
C53 C 0.4296(14) -0.3540(9) 0.7083(10) 0.121(9) Uani 1 1 d . . . . .
H53A H 0.4490 -0.3626 0.7534 0.181 Uiso 1 1 calc GR . . . .
H53B H 0.4824 -0.3706 0.6824 0.181 Uiso 1 1 calc GR . . . .
H53C H 0.3657 -0.3804 0.7169 0.181 Uiso 1 1 calc GR . . . .
C51 C 0.3795(11) -0.1527(11) 0.6478(10) 0.064(5) Uani 1 1 d . . . . .
C50 C 0.3472(12) -0.1031(11) 0.6749(10) 0.068(5) Uani 1 1 d . . . . .
H50 H 0.3317 -0.1194 0.7244 0.082 Uiso 1 1 calc R . . . .
C49 C 0.3380(12) -0.0311(11) 0.6300(12) 0.086(6) Uani 1 1 d . . . . .
H49 H 0.3179 0.0010 0.6499 0.103 Uiso 1 1 calc R . . . .
C48 C 0.3577(12) -0.0022(11) 0.5536(11) 0.065(5) Uani 1 1 d . . . . .
C71 C 0.1921(17) 0.4001(11) 0.1322(9) 0.085(6) Uani 1 1 d . . . . .
H71 H 0.1359 0.3670 0.1476 0.102 Uiso 1 1 calc R . . . .
C70 C 0.1745(17) 0.4765(11) 0.1054(10) 0.095(7) Uani 1 1 d . . . . .
H70 H 0.1071 0.4918 0.1024 0.113 Uiso 1 1 calc R . . . .
N23 N 0.2515(18) 0.5278(10) 0.0840(9) 0.125(7) Uani 1 1 d . U . . .
C69 C 0.3556(19) 0.5006(9) 0.0887(9) 0.083(6) Uani 1 1 d . U . . .
C68 C 0.444(3) 0.5468(14) 0.0677(12) 0.130(11) Uani 1 1 d . . . . .
H68 H 0.4397 0.5976 0.0497 0.156 Uiso 1 1 calc R . . . .
C67 C 0.535(2) 0.5154(12) 0.0745(10) 0.098(8) Uani 1 1 d . U . . .
H67 H 0.5928 0.5464 0.0626 0.118 Uiso 1 1 calc R . . . .
C66 C 0.5524(19) 0.4425(13) 0.0971(9) 0.095(7) Uani 1 1 d . U . . .
N22 N 0.6537(18) 0.4088(13) 0.0961(10) 0.142(8) Uani 1 1 d . U . . .
C65 C 0.6549(17) 0.3364(11) 0.1212(10) 0.093(7) Uani 1 1 d . . . . .
H65 H 0.7182 0.3141 0.1235 0.111 Uiso 1 1 calc R . . . .
C64 C 0.5659(18) 0.2932(14) 0.1440(12) 0.112(8) Uani 1 1 d . . . . .
H64 H 0.5710 0.2429 0.1588 0.134 Uiso 1 1 calc R . . . .
C73 C 0.231(2) 0.2423(11) 0.0732(11) 0.085(6) Uani 1 1 d . U . . .
C76 C 0.202(2) 0.2355(13) 0.0161(13) 0.113(9) Uani 1 1 d . U . . .
N26 N 0.276(3) 0.2542(14) -0.0416(15) 0.178(10) Uani 1 1 d . . . . .
C75 C 0.375(3) 0.2806(10) -0.0394(14) 0.137(10) Uani 1 1 d . U . . .
H75 H 0.4265 0.2945 -0.0791 0.165 Uiso 1 1 calc R . . . .
C74 C 0.394(2) 0.2859(10) 0.0229(13) 0.106(8) Uani 1 1 d . U . . .
H74 H 0.4585 0.3023 0.0236 0.127 Uiso 1 1 calc R . . . .
C82 C 0.1521(17) 0.2236(8) 0.1337(13) 0.076(6) Uani 1 1 d . . . . .
C81 C 0.1104(17) 0.2072(8) 0.2507(11) 0.064(5) Uani 1 1 d . U . . .
H81 H 0.1296 0.2118 0.2893 0.077 Uiso 1 1 calc R . . . .
C80 C 0.0135(17) 0.1804(10) 0.2582(13) 0.096(7) Uani 1 1 d . U . . .
H80 H -0.0324 0.1669 0.3009 0.116 Uiso 1 1 calc R . . . .
N27 N -0.0141(17) 0.1740(11) 0.2027(16) 0.139(8) Uani 1 1 d . . . . .
C79 C 0.0558(19) 0.1954(12) 0.1354(14) 0.104(7) Uani 1 1 d . U . . .
C78 C 0.031(3) 0.1845(16) 0.0785(17) 0.164(13) Uani 1 1 d . . . . .
H78 H -0.0332 0.1659 0.0803 0.197 Uiso 1 1 calc R . . . .
Cl4 Cl 0.6739(11) 0.6753(5) 0.4820(8) 0.345(8) Uani 1 1 d . . . . .
C77 C 0.106(3) 0.2024(18) 0.021(2) 0.187(14) Uani 1 1 d . . . . .
H77 H 0.0942 0.1928 -0.0167 0.224 Uiso 1 1 calc R . . . .
C26 C 0.351(2) 0.1162(14) 0.8165(16) 0.135(10) Uani 1 1 d . . . . .
H26 H 0.2871 0.0917 0.8344 0.162 Uiso 1 1 calc R . . . .
C29 C 0.647(2) 0.2013(18) 0.868(2) 0.140(11) Uani 1 1 d D U . . .
H29 H 0.6845 0.2095 0.8975 0.169 Uiso 1 1 calc R . . . .
N13 N 0.637(2) 0.4807(13) 0.5729(13) 0.157(9) Uani 1 1 d . . . . .
N12 N 1.016(2) 0.3542(15) 0.6361(14) 0.182(10) Uani 1 1 d . . . . .
C34 C 1.017(2) 0.2734(14) 0.6700(14) 0.159(12) Uani 1 1 d . . . . .
H34 H 1.0734 0.2488 0.6910 0.191 Uiso 1 1 calc R . . . .
C39 C 0.5599(17) 0.4300(11) 0.5785(10) 0.093(6) Uani 1 1 d . . . . .
H39 H 0.4958 0.4474 0.5664 0.111 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 2.037(15) . ?
Ru1 N1 2.036(17) . ?
Ru1 N10 2.129(19) . ?
Ru1 N7 2.080(16) . ?
Ru1 N14 2.111(16) . ?
Ru1 N11 1.995(18) . ?
Ru2 N15 2.076(16) . ?
Ru2 N20 2.073(14) . ?
Ru2 N21 2.146(17) . ?
Ru2 N24 2.085(15) . ?
Ru2 N25 2.048(17) . ?
Ru2 N28 2.130(15) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C11 1.61(2) . ?
N6 C21 1.43(2) . ?
N6 C20 1.40(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.41(2) . ?
C18 C19 1.39(2) . ?
C6 N2 1.35(2) . ?
C6 C16 1.42(2) . ?
C6 C5 1.46(2) . ?
N1 C2 1.37(2) . ?
N1 C1 1.48(2) . ?
N2 C7 1.39(2) . ?
C7 C15 1.43(2) . ?
C7 C8 1.45(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.39(2) . ?
C9 C8 1.38(2) . ?
N3 C11 1.36(2) . ?
N3 C10 1.42(2) . ?
C11 C13 1.38(2) . ?
C13 H13 0.9500 . ?
C13 N4 1.36(2) . ?
N4 C14 1.37(2) . ?
N5 C16 1.34(2) . ?
N5 C15 1.34(2) . ?
N10 C31 1.44(3) . ?
N10 C30 1.28(2) . ?
N7 C23 1.35(2) . ?
N7 C22 1.42(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.40(2) . ?
N14 C41 1.40(2) . ?
N14 C40 1.364(19) . ?
N15 C43 1.29(2) . ?
N15 C42 1.36(2) . ?
N20 C62 1.414(19) . ?
N20 C61 1.36(2) . ?
C62 C58 1.36(2) . ?
C62 C42 1.46(2) . ?
N19 C57 1.366(19) . ?
N19 C56 1.42(2) . ?
N18 C55 1.33(2) . ?
N18 C54 1.38(2) . ?
N17 C52 1.33(2) . ?
N17 C51 1.36(2) . ?
N16 C47 1.33(2) . ?
N16 C48 1.30(2) . ?
N21 C63 1.38(2) . ?
N21 C64 1.33(2) . ?
C63 C72 1.46(2) . ?
C63 C66 1.43(2) . ?
C72 N24 1.39(2) . ?
C72 C69 1.45(3) . ?
N24 C71 1.33(2) . ?
N25 C73 1.40(3) . ?
N25 C74 1.32(2) . ?
N28 C82 1.40(2) . ?
N28 C81 1.31(2) . ?
C21 C17 1.40(2) . ?
C21 C1 1.46(2) . ?
C17 C16 1.50(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.43(2) . ?
C5 C4 1.48(2) . ?
C5 C1 1.38(2) . ?
C4 H4 0.9500 . ?
C4 C3 1.35(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.42(2) . ?
C2 H2 0.9500 . ?
C15 C14 1.45(2) . ?
C14 C10 1.43(2) . ?
C8 H8 0.9500 . ?
C31 C22 1.38(3) . ?
C31 C28 1.46(3) . ?
C22 C25 1.42(3) . ?
C24 H24 0.9500 . ?
C24 N8 1.35(2) . ?
N8 C25 1.41(2) . ?
C25 C26 1.53(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.52(4) . ?
C27 C26 1.20(3) . ?
C28 N9 1.42(3) . ?
N9 C29 1.37(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.39(4) . ?
C41 C32 1.33(2) . ?
C41 C38 1.54(3) . ?
C32 N11 1.52(2) . ?
C32 C35 1.43(3) . ?
N11 C33 1.39(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.41(3) . ?
C35 C36 1.60(3) . ?
C35 N12 1.38(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.38(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.38(3) . ?
C38 N13 1.43(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.36(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.39(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.41(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.37(2) . ?
C46 C47 1.52(2) . ?
C46 C42 1.43(2) . ?
C47 C57 1.43(2) . ?
C57 C58 1.48(2) . ?
C58 C59 1.40(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.37(2) . ?
C60 H60 0.9500 . ?
C60 C61 1.41(2) . ?
C61 H61 0.9500 . ?
C56 C55 1.49(2) . ?
C56 C48 1.42(2) . ?
C55 C51 1.47(2) . ?
C54 H54 0.9500 . ?
C54 C52 1.43(2) . ?
C52 C53 1.67(2) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C51 C50 1.42(2) . ?
C50 H50 0.9500 . ?
C50 C49 1.39(2) . ?
C49 H49 0.9500 . ?
C49 C48 1.46(2) . ?
C71 H71 0.9500 . ?
C71 C70 1.45(2) . ?
C70 H70 0.9500 . ?
C70 N23 1.38(2) . ?
N23 C69 1.49(3) . ?
C69 C68 1.44(3) . ?
C68 H68 0.9500 . ?
C68 C67 1.36(3) . ?
C67 H67 0.9500 . ?
C67 C66 1.39(3) . ?
C66 N22 1.51(3) . ?
N22 C65 1.35(2) . ?
C65 H65 0.9500 . ?
C65 C64 1.40(2) . ?
C64 H64 0.9500 . ?
C73 C76 1.41(3) . ?
C73 C82 1.45(3) . ?
C76 N26 1.37(3) . ?
C76 C77 1.45(3) . ?
N26 C75 1.46(3) . ?
C75 H75 0.9500 . ?
C75 C74 1.45(3) . ?
C74 H74 0.9500 . ?
C82 C79 1.43(3) . ?
C81 H81 0.9500 . ?
C81 C80 1.39(2) . ?
C80 H80 0.9500 . ?
C80 N27 1.37(3) . ?
N27 C79 1.48(3) . ?
C79 C78 1.42(3) . ?
C78 H78 0.9500 . ?
C78 C77 1.38(3) . ?
C77 H77 0.9500 . ?
C26 H26 0.9500 . ?
C29 H29 0.9500 . ?
N13 C39 1.45(3) . ?
N12 C34 1.50(3) . ?
C34 H34 0.9500 . ?
C39 H39 0.9500 . ?

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 N10 95.4(6) . . ?
N6 Ru1 N7 88.8(5) . . ?
N6 Ru1 N14 175.8(6) . . ?
N1 Ru1 N6 81.6(7) . . ?
N1 Ru1 N10 173.6(8) . . ?
N1 Ru1 N7 94.3(7) . . ?
N1 Ru1 N14 95.1(6) . . ?
N7 Ru1 N10 80.0(9) . . ?
N7 Ru1 N14 94.1(6) . . ?
N14 Ru1 N10 88.2(5) . . ?
N11 Ru1 N6 95.8(6) . . ?
N11 Ru1 N1 91.4(6) . . ?
N11 Ru1 N10 94.5(9) . . ?
N11 Ru1 N7 173.2(6) . . ?
N11 Ru1 N14 81.7(6) . . ?
N15 Ru2 N21 89.1(5) . . ?
N15 Ru2 N24 94.0(5) . . ?
N15 Ru2 N28 94.1(7) . . ?
N20 Ru2 N15 79.9(6) . . ?
N20 Ru2 N21 95.8(6) . . ?
N20 Ru2 N24 173.4(6) . . ?
N20 Ru2 N28 89.3(5) . . ?
N24 Ru2 N21 81.3(7) . . ?
N24 Ru2 N28 93.9(6) . . ?
N25 Ru2 N15 172.4(6) . . ?
N25 Ru2 N20 94.3(6) . . ?
N25 Ru2 N21 96.5(7) . . ?
N25 Ru2 N24 91.9(5) . . ?
N25 Ru2 N28 80.7(8) . . ?
N28 Ru2 N21 174.4(6) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
C21 N6 Ru1 116.2(12) . . ?
C20 N6 Ru1 130.4(14) . . ?
C20 N6 C21 113.5(15) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C19 C18 C17 119.5(18) . . ?
N2 C6 C16 119.7(18) . . ?
N2 C6 C5 119(2) . . ?
C16 C6 C5 121(2) . . ?
C2 N1 Ru1 133.5(15) . . ?
C2 N1 C1 113.2(17) . . ?
C1 N1 Ru1 113.2(14) . . ?
C6 N2 C7 116.5(16) . . ?
N2 C7 C15 121.4(17) . . ?
N2 C7 C8 117.3(19) . . ?
C15 C7 C8 121.2(17) . . ?
C10 C9 H9 118.4 . . ?
C8 C9 H9 118.4 . . ?
C8 C9 C10 123(2) . . ?
C11 N3 C10 111.1(16) . . ?
N3 C11 C12 111(2) . . ?
N3 C11 C13 128.3(18) . . ?
C13 C11 C12 121(2) . . ?
C11 C13 H13 120.4 . . ?
N4 C13 C11 119.3(18) . . ?
N4 C13 H13 120.4 . . ?
C13 N4 C14 118.2(17) . . ?
C16 N5 C15 116.3(16) . . ?
C31 N10 Ru1 109.0(19) . . ?
C30 N10 Ru1 129(2) . . ?
C30 N10 C31 122(2) . . ?
C23 N7 Ru1 132.7(16) . . ?
C23 N7 C22 111.6(18) . . ?
C22 N7 Ru1 115.7(16) . . ?
N7 C23 H23 117.1 . . ?
N7 C23 C24 125.8(18) . . ?
C24 C23 H23 117.1 . . ?
C41 N14 Ru1 109.5(13) . . ?
C40 N14 Ru1 130.0(12) . . ?
C40 N14 C41 120.5(16) . . ?
C43 N15 Ru2 130.1(12) . . ?
C43 N15 C42 114.1(16) . . ?
C42 N15 Ru2 115.8(14) . . ?
C62 N20 Ru2 112.5(13) . . ?
C61 N20 Ru2 130.3(13) . . ?
C61 N20 C62 117.2(14) . . ?
N20 C62 C42 117.0(16) . . ?
C58 C62 N20 120.9(19) . . ?
C58 C62 C42 122.1(18) . . ?
C57 N19 C56 116.5(15) . . ?
C55 N18 C54 114.9(16) . . ?
C52 N17 C51 115.7(17) . . ?
C48 N16 C47 119.0(16) . . ?
C63 N21 Ru2 110.4(14) . . ?
C64 N21 Ru2 130.6(15) . . ?
C64 N21 C63 118.7(18) . . ?
N21 C63 C72 118.5(18) . . ?
N21 C63 C66 123(2) . . ?
C66 C63 C72 118(2) . . ?
N24 C72 C63 117.2(19) . . ?
N24 C72 C69 123(2) . . ?
C69 C72 C63 120(2) . . ?
C72 N24 Ru2 112.7(14) . . ?
C71 N24 Ru2 128.3(13) . . ?
C71 N24 C72 119.0(16) . . ?
C73 N25 Ru2 115.0(15) . . ?
C74 N25 Ru2 130.6(18) . . ?
C74 N25 C73 114(2) . . ?
C82 N28 Ru2 110.8(15) . . ?
C81 N28 Ru2 127.9(16) . . ?
C81 N28 C82 121.2(17) . . ?
N6 C21 C1 113.3(17) . . ?
C17 C21 N6 126.7(17) . . ?
C17 C21 C1 119.9(19) . . ?
C18 C17 C16 123.9(18) . . ?
C21 C17 C18 116.8(19) . . ?
C21 C17 C16 119.2(17) . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.4(17) . . ?
C20 C19 H19 119.3 . . ?
N6 C20 C19 121.8(17) . . ?
C6 C16 C17 119(2) . . ?
N5 C16 C6 124.7(19) . . ?
N5 C16 C17 116(2) . . ?
C6 C5 C4 124(2) . . ?
C1 C5 C6 119.3(18) . . ?
C1 C5 C4 116.9(19) . . ?
C5 C4 H4 118.6 . . ?
C3 C4 C5 122.8(17) . . ?
C3 C4 H4 118.6 . . ?
C4 C3 H3 122.0 . . ?
C4 C3 C2 116.1(16) . . ?
C2 C3 H3 122.0 . . ?
N1 C2 C3 128.0(18) . . ?
N1 C2 H2 116.0 . . ?
C3 C2 H2 116.0 . . ?
C21 C1 N1 115(2) . . ?
C5 C1 N1 123(2) . . ?
C5 C1 C21 121.8(18) . . ?
C7 C15 C14 117(2) . . ?
N5 C15 C7 121.5(17) . . ?
N5 C15 C14 121.5(19) . . ?
N4 C14 C15 119(2) . . ?
N4 C14 C10 120.2(18) . . ?
C10 C14 C15 121(2) . . ?
C9 C10 N3 118(2) . . ?
C9 C10 C14 119(2) . . ?
N3 C10 C14 122.9(18) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 C7 118.5(18) . . ?
C9 C8 H8 120.7 . . ?
N10 C31 C28 112(3) . . ?
C22 C31 N10 122(3) . . ?
C22 C31 C28 126(3) . . ?
N7 C22 C25 125(2) . . ?
C31 C22 N7 113(3) . . ?
C31 C22 C25 122(3) . . ?
C23 C24 H24 118.6 . . ?
N8 C24 C23 123(2) . . ?
N8 C24 H24 118.6 . . ?
C24 N8 C25 116(2) . . ?
C22 C25 C26 114(2) . . ?
N8 C25 C22 119(3) . . ?
N8 C25 C26 127(3) . . ?
C28 C27 H27 114.0 . . ?
C26 C27 H27 114.0 . . ?
C26 C27 C28 132(4) . . ?
C31 C28 C27 106(3) . . ?
N9 C28 C31 125(3) . . ?
N9 C28 C27 129(3) . . ?
C29 N9 C28 116(4) . . ?
N10 C30 H30 117.0 . . ?
N10 C30 C29 126(3) . . ?
C29 C30 H30 117.0 . . ?
N14 C41 C38 119.2(19) . . ?
C32 C41 N14 122(2) . . ?
C32 C41 C38 118(2) . . ?
C41 C32 N11 113.1(19) . . ?
C41 C32 C35 126(2) . . ?
C35 C32 N11 121(2) . . ?
C32 N11 Ru1 113.3(14) . . ?
C33 N11 Ru1 131.3(12) . . ?
C33 N11 C32 115.4(17) . . ?
N11 C33 H33 117.5 . . ?
N11 C33 C34 125(2) . . ?
C34 C33 H33 117.5 . . ?
C32 C35 C36 114(2) . . ?
N12 C35 C32 121(2) . . ?
N12 C35 C36 124(3) . . ?
C35 C36 H36 120.9 . . ?
C37 C36 C35 118(3) . . ?
C37 C36 H36 120.9 . . ?
C36 C37 H37 118.5 . . ?
C38 C37 C36 123(3) . . ?
C38 C37 H37 118.5 . . ?
C37 C38 C41 120(2) . . ?
C37 C38 N13 123(2) . . ?
N13 C38 C41 117(2) . . ?
N14 C40 H40 118.7 . . ?
C39 C40 N14 122.5(18) . . ?
C39 C40 H40 118.7 . . ?
N15 C43 H43 115.0 . . ?
N15 C43 C44 130.1(15) . . ?
C44 C43 H43 115.0 . . ?
C43 C44 H44 123.3 . . ?
C43 C44 C45 113.4(16) . . ?
C45 C44 H44 123.3 . . ?
C44 C45 H45 119.1 . . ?
C46 C45 C44 121.8(16) . . ?
C46 C45 H45 119.1 . . ?
C45 C46 C47 125(2) . . ?
C45 C46 C42 116.6(15) . . ?
C42 C46 C47 118(2) . . ?
N16 C47 C46 120(2) . . ?
N16 C47 C57 123.6(15) . . ?
C57 C47 C46 116(2) . . ?
N19 C57 C47 119.0(19) . . ?
N19 C57 C58 116.4(18) . . ?
C47 C57 C58 124.6(16) . . ?
C62 C58 C57 117.2(18) . . ?
C62 C58 C59 121.6(19) . . ?
C59 C58 C57 121.2(16) . . ?
C58 C59 H59 121.0 . . ?
C60 C59 C58 118.0(16) . . ?
C60 C59 H59 121.0 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120.0(17) . . ?
C61 C60 H60 120.0 . . ?
N20 C61 C60 122.1(16) . . ?
N20 C61 H61 118.9 . . ?
C60 C61 H61 118.9 . . ?
N15 C42 C62 114.6(19) . . ?
N15 C42 C46 123.8(18) . . ?
C46 C42 C62 121.6(18) . . ?
N19 C56 C55 119(2) . . ?
N19 C56 C48 120.3(16) . . ?
C48 C56 C55 120(2) . . ?
N18 C55 C56 118(2) . . ?
N18 C55 C51 124.4(17) . . ?
C51 C55 C56 118(2) . . ?
N18 C54 H54 119.9 . . ?
N18 C54 C52 120.2(18) . . ?
C52 C54 H54 119.9 . . ?
N17 C52 C54 125.4(17) . . ?
N17 C52 C53 121(2) . . ?
C54 C52 C53 113(2) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N17 C51 C55 119(2) . . ?
N17 C51 C50 120.8(19) . . ?
C50 C51 C55 119.9(17) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 C51 120.7(19) . . ?
C49 C50 H50 119.6 . . ?
C50 C49 H49 118.5 . . ?
C50 C49 C48 123(2) . . ?
C48 C49 H49 118.5 . . ?
N16 C48 C56 121.6(18) . . ?
N16 C48 C49 120(2) . . ?
C56 C48 C49 117.8(18) . . ?
N24 C71 H71 119.1 . . ?
N24 C71 C70 121.8(17) . . ?
C70 C71 H71 119.1 . . ?
C71 C70 H70 118.6 . . ?
N23 C70 C71 123(2) . . ?
N23 C70 H70 118.6 . . ?
C70 N23 C69 116.1(19) . . ?
C72 C69 N23 117(2) . . ?
C68 C69 C72 119(2) . . ?
C68 C69 N23 123(2) . . ?
C69 C68 H68 121.2 . . ?
C67 C68 C69 118(3) . . ?
C67 C68 H68 121.2 . . ?
C68 C67 H67 116.6 . . ?
C68 C67 C66 127(3) . . ?
C66 C67 H67 116.6 . . ?
C63 C66 N22 115(2) . . ?
C67 C66 C63 118(2) . . ?
C67 C66 N22 127(2) . . ?
C65 N22 C66 118(2) . . ?
N22 C65 H65 118.9 . . ?
N22 C65 C64 122(2) . . ?
C64 C65 H65 118.9 . . ?
N21 C64 C65 122(2) . . ?
N21 C64 H64 118.8 . . ?
C65 C64 H64 118.8 . . ?
N25 C73 C76 130(2) . . ?
N25 C73 C82 115(2) . . ?
C76 C73 C82 115(3) . . ?
C73 C76 C77 123(2) . . ?
N26 C76 C73 115(3) . . ?
N26 C76 C77 122(3) . . ?
C76 N26 C75 118(3) . . ?
N26 C75 H75 119.7 . . ?
C74 C75 N26 121(3) . . ?
C74 C75 H75 119.7 . . ?
N25 C74 C75 122(2) . . ?
N25 C74 H74 119.2 . . ?
C75 C74 H74 119.2 . . ?
N28 C82 C73 118(2) . . ?
N28 C82 C79 121(2) . . ?
C79 C82 C73 121(3) . . ?
N28 C81 H81 118.3 . . ?
N28 C81 C80 123.4(19) . . ?
C80 C81 H81 118.3 . . ?
C81 C80 H80 120.9 . . ?
N27 C80 C81 118(2) . . ?
N27 C80 H80 120.9 . . ?
C80 N27 C79 122(2) . . ?
C82 C79 N27 115(2) . . ?
C78 C79 C82 122(3) . . ?
C78 C79 N27 123(3) . . ?
C79 C78 H78 121.6 . . ?
C77 C78 C79 117(3) . . ?
C77 C78 H78 121.6 . . ?
C76 C77 H77 119.2 . . ?
C78 C77 C76 122(3) . . ?
C78 C77 H77 119.2 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 120(3) . . ?
C27 C26 H26 120.1 . . ?
N9 C29 C30 119(4) . . ?
N9 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C38 N13 C39 117(2) . . ?
C35 N12 C34 119(2) . . ?
C33 C34 N12 117(2) . . ?
C33 C34 H34 121.5 . . ?
N12 C34 H34 121.5 . . ?
C40 C39 N13 123(2) . . ?
C40 C39 H39 118.7 . . ?
N13 C39 H39 118.7 . . ?

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
Ru1 N6 C21 C17 -174.2(11) . . . . ?
Ru1 N6 C21 C1 2.8(16) . . . . ?
Ru1 N6 C20 C19 179.3(11) . . . . ?
Ru1 N1 C2 C3 -177.1(12) . . . . ?
Ru1 N1 C1 C21 -7.3(16) . . . . ?
Ru1 N1 C1 C5 174.1(12) . . . . ?
Ru1 N10 C31 C22 2(2) . . . . ?
Ru1 N10 C31 C28 178.5(13) . . . . ?
Ru1 N10 C30 C29 -179(2) . . . . ?
Ru1 N7 C23 C24 -178.6(11) . . . . ?
Ru1 N7 C22 C31 1.8(19) . . . . ?
Ru1 N7 C22 C25 178.9(14) . . . . ?
Ru1 N14 C41 C32 2(2) . . . . ?
Ru1 N14 C41 C38 176.4(13) . . . . ?
Ru1 N14 C40 C39 179.5(13) . . . . ?
Ru1 N11 C33 C34 -175.9(18) . . . . ?
Ru2 N15 C43 C44 179.0(12) . . . . ?
Ru2 N15 C42 C62 2.7(16) . . . . ?
Ru2 N15 C42 C46 -175.7(11) . . . . ?
Ru2 N20 C62 C58 176.7(11) . . . . ?
Ru2 N20 C62 C42 -4.2(15) . . . . ?
Ru2 N20 C61 C60 -179.3(11) . . . . ?
Ru2 N21 C63 C72 0.1(18) . . . . ?
Ru2 N21 C63 C66 179.0(13) . . . . ?
Ru2 N21 C64 C65 177.4(14) . . . . ?
Ru2 N24 C71 C70 179.1(12) . . . . ?
Ru2 N25 C73 C76 179.4(18) . . . . ?
Ru2 N25 C73 C82 3.5(19) . . . . ?
Ru2 N25 C74 C75 178.9(13) . . . . ?
Ru2 N28 C82 C73 5.4(18) . . . . ?
Ru2 N28 C82 C79 178.3(14) . . . . ?
Ru2 N28 C81 C80 179.8(12) . . . . ?
C12 C11 C13 N4 -177.7(13) . . . . ?
N6 C21 C17 C18 -7(2) . . . . ?
N6 C21 C17 C16 175.6(13) . . . . ?
N6 C21 C1 N1 3.0(18) . . . . ?
N6 C21 C1 C5 -178.4(14) . . . . ?
C18 C17 C16 C6 -173.7(14) . . . . ?
C18 C17 C16 N5 8(2) . . . . ?
C18 C19 C20 N6 -2(3) . . . . ?
C6 N2 C7 C15 0.3(19) . . . . ?
C6 N2 C7 C8 176.9(13) . . . . ?
C6 C5 C4 C3 -178.2(14) . . . . ?
C6 C5 C1 N1 -179.9(13) . . . . ?
C6 C5 C1 C21 2(2) . . . . ?
N2 C6 C16 N5 1(2) . . . . ?
N2 C6 C16 C17 -177.0(13) . . . . ?
N2 C6 C5 C4 -11(2) . . . . ?
N2 C6 C5 C1 174.7(14) . . . . ?
N2 C7 C15 N5 1(2) . . . . ?
N2 C7 C15 C14 -179.9(12) . . . . ?
N2 C7 C8 C9 -177.7(12) . . . . ?
C7 C15 C14 N4 178.4(13) . . . . ?
C7 C15 C14 C10 -4(2) . . . . ?
N3 C11 C13 N4 0(3) . . . . ?
C11 N3 C10 C9 179.8(14) . . . . ?
C11 N3 C10 C14 -3(2) . . . . ?
C11 C13 N4 C14 -1(2) . . . . ?
C13 N4 C14 C15 178.1(12) . . . . ?
C13 N4 C14 C10 0(2) . . . . ?
N4 C14 C10 C9 179.3(13) . . . . ?
N4 C14 C10 N3 2(2) . . . . ?
N5 C15 C14 N4 -2(2) . . . . ?
N5 C15 C14 C10 175.5(14) . . . . ?
N10 C31 C22 N7 -2(3) . . . . ?
N10 C31 C22 C25 -179.4(17) . . . . ?
N10 C31 C28 C27 179.4(18) . . . . ?
N10 C31 C28 N9 4(3) . . . . ?
N10 C30 C29 N9 -3(5) . . . . ?
N7 C23 C24 N8 1(3) . . . . ?
N7 C22 C25 N8 -1(3) . . . . ?
N7 C22 C25 C26 177.7(17) . . . . ?
C23 N7 C22 C31 -177.3(15) . . . . ?
C23 N7 C22 C25 0(2) . . . . ?
C23 C24 N8 C25 -2(3) . . . . ?
N14 C41 C32 N11 -2(3) . . . . ?
N14 C41 C32 C35 179(2) . . . . ?
N14 C41 C38 C37 -174(2) . . . . ?
N14 C41 C38 N13 10(3) . . . . ?
N14 C40 C39 N13 -3(3) . . . . ?
N15 C43 C44 C45 -1(2) . . . . ?
N20 C62 C58 C57 -175.0(13) . . . . ?
N20 C62 C58 C59 5(2) . . . . ?
N20 C62 C42 N15 1.1(19) . . . . ?
N20 C62 C42 C46 179.5(12) . . . . ?
C62 N20 C61 C60 2(2) . . . . ?
C62 C58 C59 C60 -3(2) . . . . ?
N19 C57 C58 C62 174.3(13) . . . . ?
N19 C57 C58 C59 -6(2) . . . . ?
N19 C56 C55 N18 4(2) . . . . ?
N19 C56 C55 C51 -178.1(12) . . . . ?
N19 C56 C48 N16 0(2) . . . . ?
N19 C56 C48 C49 177.1(12) . . . . ?
N18 C55 C51 N17 -4(2) . . . . ?
N18 C55 C51 C50 179.5(14) . . . . ?
N18 C54 C52 N17 -2(3) . . . . ?
N18 C54 C52 C53 179.5(13) . . . . ?
N17 C51 C50 C49 -178.9(13) . . . . ?
N16 C47 C57 N19 -3(2) . . . . ?
N16 C47 C57 C58 177.3(14) . . . . ?
N21 C63 C72 N24 -2(2) . . . . ?
N21 C63 C72 C69 178.8(14) . . . . ?
N21 C63 C66 C67 -177.0(16) . . . . ?
N21 C63 C66 N22 7(3) . . . . ?
C63 N21 C64 C65 5(3) . . . . ?
C63 C72 N24 Ru2 2.4(18) . . . . ?
C63 C72 N24 C71 -179.5(15) . . . . ?
C63 C72 C69 N23 178.7(15) . . . . ?
C63 C72 C69 C68 0(3) . . . . ?
C63 C66 N22 C65 -5(3) . . . . ?
C72 C63 C66 C67 2(2) . . . . ?
C72 C63 C66 N22 -174.0(16) . . . . ?
C72 N24 C71 C70 1(3) . . . . ?
C72 C69 C68 C67 -1(3) . . . . ?
N24 C72 C69 N23 -1(2) . . . . ?
N24 C72 C69 C68 -179.8(17) . . . . ?
N24 C71 C70 N23 -2(3) . . . . ?
N25 C73 C76 N26 3(3) . . . . ?
N25 C73 C76 C77 175(2) . . . . ?
N25 C73 C82 N28 -6(2) . . . . ?
N25 C73 C82 C79 -178.9(16) . . . . ?
N28 C82 C79 N27 3(3) . . . . ?
N28 C82 C79 C78 -173(2) . . . . ?
N28 C81 C80 N27 0(3) . . . . ?
C21 N6 C20 C19 -1(2) . . . . ?
C21 C17 C16 C6 3(2) . . . . ?
C21 C17 C16 N5 -175.2(12) . . . . ?
C17 C18 C19 C20 1(2) . . . . ?
C17 C21 C1 N1 -179.8(12) . . . . ?
C17 C21 C1 C5 -1(2) . . . . ?
C19 C18 C17 C21 4(2) . . . . ?
C19 C18 C17 C16 -179.5(14) . . . . ?
C20 N6 C21 C17 6(2) . . . . ?
C20 N6 C21 C1 -177.3(13) . . . . ?
C16 C6 N2 C7 -1(2) . . . . ?
C16 C6 C5 C4 175.2(14) . . . . ?
C16 C6 C5 C1 1(2) . . . . ?
C16 N5 C15 C7 -1(2) . . . . ?
C16 N5 C15 C14 180.0(13) . . . . ?
C5 C6 N2 C7 -175.4(12) . . . . ?
C5 C6 C16 N5 175.4(14) . . . . ?
C5 C6 C16 C17 -3(2) . . . . ?
C5 C4 C3 C2 0(2) . . . . ?
C4 C5 C1 N1 5(2) . . . . ?
C4 C5 C1 C21 -173.5(12) . . . . ?
C4 C3 C2 N1 2(3) . . . . ?
C2 N1 C1 C21 175.3(13) . . . . ?
C2 N1 C1 C5 -3(2) . . . . ?
C1 N1 C2 C3 0(2) . . . . ?
C1 C21 C17 C18 175.9(13) . . . . ?
C1 C21 C17 C16 -1(2) . . . . ?
C1 C5 C4 C3 -3(2) . . . . ?
C15 C7 C8 C9 -1(2) . . . . ?
C15 N5 C16 C6 0(2) . . . . ?
C15 N5 C16 C17 178.2(12) . . . . ?
C15 C14 C10 C9 1(2) . . . . ?
C15 C14 C10 N3 -176.0(13) . . . . ?
C10 C9 C8 C7 -2(2) . . . . ?
C10 N3 C11 C12 179.7(12) . . . . ?
C10 N3 C11 C13 2(2) . . . . ?
C8 C7 C15 N5 -175.7(13) . . . . ?
C8 C7 C15 C14 4(2) . . . . ?
C8 C9 C10 N3 178.8(13) . . . . ?
C8 C9 C10 C14 1(2) . . . . ?
C31 N10 C30 C29 2(4) . . . . ?
C31 C22 C25 N8 176.0(19) . . . . ?
C31 C22 C25 C26 -5(3) . . . . ?
C31 C28 N9 C29 -5(5) . . . . ?
C22 N7 C23 C24 0(2) . . . . ?
C22 C31 C28 C27 -4(3) . . . . ?
C22 C31 C28 N9 -180(2) . . . . ?
C22 C25 C26 C27 8(4) . . . . ?
C24 N8 C25 C22 2(3) . . . . ?
C24 N8 C25 C26 -177(2) . . . . ?
N8 C25 C26 C27 -173(3) . . . . ?
C27 C28 N9 C29 -179(3) . . . . ?
C28 C31 C22 N7 -178.8(18) . . . . ?
C28 C31 C22 C25 4(3) . . . . ?
C28 C27 C26 C25 -11(5) . . . . ?
C28 N9 C29 C30 4(5) . . . . ?
C30 N10 C31 C22 -179.1(19) . . . . ?
C30 N10 C31 C28 -2(3) . . . . ?
C41 N14 C40 C39 2(3) . . . . ?
C41 C32 N11 Ru1 1(2) . . . . ?
C41 C32 N11 C33 -177.5(19) . . . . ?
C41 C32 C35 C36 -6(4) . . . . ?
C41 C32 C35 N12 -176(3) . . . . ?
C41 C38 N13 C39 -10(3) . . . . ?
C32 C41 C38 C37 1(3) . . . . ?
C32 C41 C38 N13 -175(2) . . . . ?
C32 N11 C33 C34 2(3) . . . . ?
C32 C35 C36 C37 3(4) . . . . ?
C32 C35 N12 C34 -14(4) . . . . ?
N11 C32 C35 C36 175(2) . . . . ?
N11 C32 C35 N12 4(4) . . . . ?
N11 C33 C34 N12 -11(4) . . . . ?
C35 C32 N11 Ru1 -179.8(18) . . . . ?
C35 C32 N11 C33 2(3) . . . . ?
C35 C36 C37 C38 1(5) . . . . ?
C35 N12 C34 C33 17(4) . . . . ?
C36 C35 N12 C34 177(2) . . . . ?
C36 C37 C38 C41 -4(4) . . . . ?
C36 C37 C38 N13 172(3) . . . . ?
C37 C38 N13 C39 174(2) . . . . ?
C38 C41 C32 N11 -176.4(15) . . . . ?
C38 C41 C32 C35 4(3) . . . . ?
C38 N13 C39 C40 7(3) . . . . ?
C40 N14 C41 C32 180.0(19) . . . . ?
C40 N14 C41 C38 -5(2) . . . . ?
C43 N15 C42 C62 -176.1(13) . . . . ?
C43 N15 C42 C46 6(2) . . . . ?
C43 C44 C45 C46 1(2) . . . . ?
C44 C45 C46 C47 -178.1(13) . . . . ?
C44 C45 C46 C42 2(2) . . . . ?
C45 C46 C47 N16 7(2) . . . . ?
C45 C46 C47 C57 -176.2(14) . . . . ?
C45 C46 C42 N15 -5(2) . . . . ?
C45 C46 C42 C62 176.3(13) . . . . ?
C46 C47 C57 N19 -179.2(12) . . . . ?
C46 C47 C57 C58 1(2) . . . . ?
C47 N16 C48 C56 0(2) . . . . ?
C47 N16 C48 C49 -177.1(13) . . . . ?
C47 C46 C42 N15 174.6(12) . . . . ?
C47 C46 C42 C62 -4(2) . . . . ?
C47 C57 C58 C62 -6(2) . . . . ?
C47 C57 C58 C59 174.1(14) . . . . ?
C57 N19 C56 C55 177.8(12) . . . . ?
C57 N19 C56 C48 -1.3(19) . . . . ?
C57 C58 C59 C60 177.0(14) . . . . ?
C58 C62 C42 N15 -179.8(13) . . . . ?
C58 C62 C42 C46 -1(2) . . . . ?
C58 C59 C60 C61 1(2) . . . . ?
C59 C60 C61 N20 0(3) . . . . ?
C61 N20 C62 C58 -5(2) . . . . ?
C61 N20 C62 C42 174.5(13) . . . . ?
C42 N15 C43 C44 -2(2) . . . . ?
C42 C62 C58 C57 6(2) . . . . ?
C42 C62 C58 C59 -173.9(14) . . . . ?
C42 C46 C47 N16 -172.8(13) . . . . ?
C42 C46 C47 C57 3.7(19) . . . . ?
C56 N19 C57 C47 2.5(19) . . . . ?
C56 N19 C57 C58 -177.6(12) . . . . ?
C56 C55 C51 N17 177.6(12) . . . . ?
C56 C55 C51 C50 1(2) . . . . ?
C55 N18 C54 C52 0(2) . . . . ?
C55 C56 C48 N16 -179.0(13) . . . . ?
C55 C56 C48 C49 -2(2) . . . . ?
C55 C51 C50 C49 -3(2) . . . . ?
C54 N18 C55 C56 -178.9(12) . . . . ?
C54 N18 C55 C51 3(2) . . . . ?
C52 N17 C51 C55 2(2) . . . . ?
C52 N17 C51 C50 178.4(15) . . . . ?
C51 N17 C52 C54 1(3) . . . . ?
C51 N17 C52 C53 179.0(13) . . . . ?
C51 C50 C49 C48 2(2) . . . . ?
C50 C49 C48 N16 177.7(14) . . . . ?
C50 C49 C48 C56 1(2) . . . . ?
C48 N16 C47 C46 177.8(13) . . . . ?
C48 N16 C47 C57 2(2) . . . . ?
C48 C56 C55 N18 -177.3(14) . . . . ?
C48 C56 C55 C51 1(2) . . . . ?
C71 C70 N23 C69 1(3) . . . . ?
C70 N23 C69 C72 0(3) . . . . ?
C70 N23 C69 C68 179.1(18) . . . . ?
N23 C69 C68 C67 -180(2) . . . . ?
C69 C72 N24 Ru2 -178.0(12) . . . . ?
C69 C72 N24 C71 0(2) . . . . ?
C69 C68 C67 C66 3(4) . . . . ?
C68 C67 C66 C63 -3(3) . . . . ?
C68 C67 C66 N22 172(2) . . . . ?
C67 C66 N22 C65 179.3(19) . . . . ?
C66 C63 C72 N24 179.3(14) . . . . ?
C66 C63 C72 C69 0(2) . . . . ?
C66 N22 C65 C64 4(3) . . . . ?
N22 C65 C64 N21 -3(3) . . . . ?
C64 N21 C63 C72 174.2(17) . . . . ?
C64 N21 C63 C66 -7(3) . . . . ?
C73 N25 C74 C75 2(3) . . . . ?
C73 C76 N26 C75 -2(3) . . . . ?
C73 C76 C77 C78 9(5) . . . . ?
C73 C82 C79 N27 175.7(16) . . . . ?
C73 C82 C79 C78 0(3) . . . . ?
C76 C73 C82 N28 177.4(17) . . . . ?
C76 C73 C82 C79 5(3) . . . . ?
C76 N26 C75 C74 1(3) . . . . ?
N26 C76 C77 C78 -179(3) . . . . ?
N26 C75 C74 N25 -1(3) . . . . ?
C74 N25 C73 C76 -3(3) . . . . ?
C74 N25 C73 C82 -179.3(16) . . . . ?
C82 N28 C81 C80 3(2) . . . . ?
C82 C73 C76 N26 179(2) . . . . ?
C82 C73 C76 C77 -9(3) . . . . ?
C82 C79 C78 C77 0(4) . . . . ?
C81 N28 C82 C73 -176.9(15) . . . . ?
C81 N28 C82 C79 -4(2) . . . . ?
C81 C80 N27 C79 -1(3) . . . . ?
C80 N27 C79 C82 -1(3) . . . . ?
C80 N27 C79 C78 175(2) . . . . ?
N27 C79 C78 C77 -176(3) . . . . ?
C79 C78 C77 C76 -4(5) . . . . ?
C77 C76 N26 C75 -174(2) . . . . ?
C26 C27 C28 C31 8(5) . . . . ?
C26 C27 C28 N9 -177(4) . . . . ?
N12 C35 C36 C37 173(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT029_sal49s_sq           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.930 Note  
RESPONSE: The value of sine(theta_max)/wavelength is less than 0.550
response: the crystal was very small and showed low reflectivity
(i/sigma = 4.8). a great effort was made to collect as many reflections
as possible with collection times of 200s per frame but a resolution
of 1A only was obtained.
;
_vrf_PLAT213_sal49s_sq           
;
PROBLEM: Atom C47             has ADP max/min Ratio .....        4.2 prolat
RESPONSE: The structure contains zones of great disorder. To this disorder
contribute the low quality of the data collected which results in big
values of U. Suitable restraints have been put in order to make the
structure chemically meaningful.
;
_vrf_PLAT234_cu_sal51_0m         
;
PROBLEM: Large Hirshfeld Difference N6     --  C16     ..       0.18 Ang.  
RESPONSE: The value of sine(theta_max)/wavelength is less than 0.550
response: the crystal was very small and showed low reflectivity
(i/sigma = 4.8). a great effort was made to collect as many reflections
as possible with collection times of 200s per frame but a resolution
of 1A only was obtained.
;
_vrf_PLAT234_sal49s_sq           
;
PROBLEM: Large Hirshfeld Difference C2     --  C3      ..       0.26 Ang.  
RESPONSE: Due to the low reflectivity of the crystals, some abnormalities
in the thermal parameters have been found that generate this and other
alerts which are to be attributed to
the low quality of the data rather than to a mistake in the structure
refinement. Suitable restraints have been placed.
;
_vrf_PLAT241_sal49s_sq           
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         N8 Check 
RESPONSE: Due to the low reflectivity of the crystals, some abnormalities
in the thermal parameters have been found that generate this and other
alerts which are to be attributed to
the low quality of the data rather than to a mistake in the structure
refinement. Suitable restraints have been placed.
;
_vrf_PLAT342_sal49s_sq           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03486 Ang.  
RESPONSE: Because of the relatively low quality of the data, a number
of restraints for bond distances and angles had to be placed. The C-C
distances have been influenced by this fact and therefore the precision
in the bond distanves is low.
;
_vrf_PLAT369_sal49s_sq           
;
PROBLEM: Long    C(sp2)-C(sp2) Bond  C35    -   C36    ..       1.60 Ang.  
RESPONSE: Both C35 and C36 show thermal displacement along the bond which
increases the uncertainty in the bond length. This long bond is not
too long so we decided not to add an extra restraint.
;
_vrf_PLAT911_sal49s_sq           
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.497        699 Report
RESPONSE: The low overall intensity in the reflections may explain
that some of them couldn't be measured. To the best of our knowledge
no mistake has been made regarding the collection strategy or data
treatment.
;
_vrf_THETM01_sal49s_sq           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: the crystal was very small and showed low reflectivity
(i/sigma = 4.8). a great effort was made to collect as many reflections
as possible with collection times of 200s per frame but a resolution
of 1A only was obtained.
;
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 'methanol, diethylether'
_chemical_properties_physical    ', Light-sensitive,Photo-sensitive'
####################################################################### 
# 
# 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_sal51_0m
_database_code_depnum_ccdc_archive 'CCDC 1489207'
_audit_update_record             
;
2016-06-30 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;
_audit_creation_date             2016-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
'Bis(1,4,5,8-tetraazaphenanthrene)(dipyrido[3,2-a:2?,3?-c][1,2,5]thiadiazolo [3,4-4,3]phenazine)ruthenium(II) chloride '
_chemical_formula_moiety         'C38 H20 N14 Ru S, 2(Cl), 6(H2 O)'
_chemical_formula_sum            'C38 H32 Cl2 N14 O6 Ru S'
_chemical_formula_weight         984.80
_chemical_melting_point          162-165
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'
Cl Cl 0.3639 0.7018 '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'
S S 0.3331 0.5567 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.9292(5)
_cell_length_b                   14.9340(6)
_cell_length_c                   35.2162(12)
_cell_angle_alpha                90
_cell_angle_beta                 96.717(2)
_cell_angle_gamma                90
_cell_volume                     7797.7(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.21
_cell_measurement_theta_min      4.20
_shelx_estimated_absorpt_T_max   0.695
_shelx_estimated_absorpt_T_min   0.437
_exptl_absorpt_coefficient_mu    5.605
_exptl_absorpt_correction_T_max  0.7507
_exptl_absorpt_correction_T_min  0.5736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014) was used for absorption correction. wR2(int) was 0.0886 before and 0.0673 after correction. The Ratio of minimum to maximum transmission is 0.7641. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            29550
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        54.290
_diffrn_reflns_theta_max         54.290
_diffrn_reflns_theta_min         2.527
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4349
_reflns_number_total             4756
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.765
_refine_diff_density_min         -1.461
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.254
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         4756
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0941
_refine_ls_restrained_S_all      1.264
_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)+(0.0265P)²+294.7834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2101
_refine_ls_wR_factor_ref         0.2136
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2. Restrained distances
 O2-H2A = O2-H2B
 0.82 with sigma of 0.02
 O3-H3A = O3-H3B
 0.83 with sigma of 0.02
 O4-H4A = O4-H4B
 0.84 with sigma of 0.02
 O5-H5A = O5-H5B
 0.85 with sigma of 0.02
 O6-H6A = O6-H6B
 0.86 with sigma of 0.02
 O1-H1A = O1-H1B
 0.82 with sigma of 0.02
 H2A-H2B
 1.33 with sigma of 0.04
 H3A-H3B
 1.33 with sigma of 0.04
 H4A-H4B
 1.33 with sigma of 0.04
 H5A-H5B
 1.33 with sigma of 0.04
 H6A-H6B
 1.33 with sigma of 0.04
 H1A-H1B
 1.33 with sigma of 0.04
3. Rigid bond restraints
 N6, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.1
Uanis(O1) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of 0.002
Uanis(C4) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
5.a Riding coordinates:
 O1(H1A,H1B), O2(H2A,H2B), O3(H3A,H3B), O4(H4A,H4B), O5(H5A,H5B), O6(H6A,H6B)
5.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C26(H26), C25(H25), C23(H23), C22(H22), C29(H29),
 C30(H30), C36(H36), C35(H35), C33(H33), C32(H32), C1(H1), C2(H2), C3(H3),
 C16(H16), C15(H15), C14(H14), C7(H7), C8(H8)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Ru1 Ru 0.42020(6) 0.30058(7) 0.60764(2) 0.0303(3) Uani 1 1 d . . . . .
Cl1 Cl 0.3469(3) 0.4145(4) 0.41163(15) 0.0938(15) Uani 1 1 d . . . . .
Cl2 Cl 0.1675(2) 0.4390(3) 0.28848(11) 0.0602(10) Uani 1 1 d . . . . .
S1 S 0.8278(2) 0.5159(3) 0.87316(9) 0.0498(9) Uani 1 1 d . . . . .
O1 O 0.4811(4) 0.5779(5) 0.52581(18) 0.0208(16) Uani 1 1 d D U . . .
H1A H 0.4511 0.6205 0.5333 0.025 Uiso 1 1 d DR . . . .
H1B H 0.5230 0.5794 0.5409 0.025 Uiso 1 1 d DR . . . .
O2 O 0.7150(6) 0.4512(8) 0.6486(3) 0.072(3) Uani 1 1 d D . . . .
H2A H 0.6985 0.4872 0.6324 0.086 Uiso 1 1 d DR . . . .
H2B H 0.7445 0.4784 0.6644 0.086 Uiso 1 1 d DR . . . .
O3 O 0.4117(10) 0.1015(9) 0.2648(4) 0.109(5) Uani 1 1 d D . . . .
H3A H 0.3918 0.0611 0.2515 0.131 Uiso 1 1 d DR . . . .
H3B H 0.4412 0.0840 0.2829 0.131 Uiso 1 1 d DR . . . .
O4 O 0.1493(10) 0.6634(9) 0.3767(4) 0.102(4) Uani 1 1 d D . . . .
H4A H 0.1991 0.6364 0.3738 0.122 Uiso 1 1 d DR . . . .
H4B H 0.1157 0.6300 0.3649 0.122 Uiso 1 1 d DR . . . .
O5 O 0.0208(10) 0.5361(11) 0.3323(4) 0.114(5) Uani 1 1 d D . . . .
H5A H -0.0272 0.5232 0.3424 0.137 Uiso 1 1 d DR . . . .
H5B H 0.0600 0.5098 0.3204 0.137 Uiso 1 1 d DR . . . .
O6 O 0.3675(8) 0.7394(12) 0.5544(4) 0.120(6) Uani 1 1 d D . . . .
H6A H 0.3602 0.7708 0.5740 0.144 Uiso 1 1 d DR . . . .
H6B H 0.3119 0.7382 0.5442 0.144 Uiso 1 1 d DR . . . .
N7 N 0.4267(6) 0.1692(6) 0.5897(2) 0.031(2) Uani 1 1 d . . . . .
N8 N 0.4601(8) 0.0031(7) 0.5574(3) 0.046(3) Uani 1 1 d . . . . .
N10 N 0.5326(6) 0.3121(7) 0.5796(2) 0.031(2) Uani 1 1 d . . . . .
N11 N 0.3013(6) 0.2820(6) 0.6309(2) 0.028(2) Uani 1 1 d . . . . .
N14 N 0.3304(6) 0.3282(6) 0.5603(3) 0.027(2) Uani 1 1 d . . . . .
N13 N 0.1837(7) 0.3598(7) 0.5032(3) 0.042(3) Uani 1 1 d . . . . .
N1 N 0.4341(6) 0.4319(7) 0.6266(2) 0.030(2) Uani 1 1 d . . . . .
N6 N 0.4980(6) 0.2805(6) 0.6595(3) 0.029(2) Uani 1 1 d . U . . .
N5 N 0.6546(6) 0.4461(7) 0.7645(3) 0.032(2) Uani 1 1 d . . . . .
N2 N 0.5908(7) 0.6067(7) 0.7284(3) 0.039(3) Uani 1 1 d . . . . .
N3 N 0.8072(7) 0.6203(8) 0.8643(3) 0.047(3) Uani 1 1 d . . . . .
N4 N 0.7707(7) 0.4694(8) 0.8361(3) 0.046(3) Uani 1 1 d . . . . .
C19 C 0.3746(8) 0.1009(9) 0.5943(3) 0.035(3) Uani 1 1 d . U . . .
H19 H 0.3246 0.1072 0.6084 0.042 Uiso 1 1 calc R . . . .
C20 C 0.3932(10) 0.0173(10) 0.5779(4) 0.049(4) Uani 1 1 d . . . . .
H20 H 0.3549 -0.0317 0.5820 0.059 Uiso 1 1 calc R . . . .
C21 C 0.5137(9) 0.0730(10) 0.5527(3) 0.043(4) Uani 1 1 d . . . . .
C28 C 0.4977(8) 0.1564(9) 0.5688(3) 0.033(3) Uani 1 1 d . . . . .
C27 C 0.5526(8) 0.2311(9) 0.5636(3) 0.034(3) Uani 1 1 d . . . . .
C26 C 0.5858(7) 0.3801(9) 0.5740(3) 0.034(3) Uani 1 1 d . . . . .
H26 H 0.5738 0.4372 0.5841 0.041 Uiso 1 1 calc R . . . .
C25 C 0.6609(9) 0.3690(11) 0.5531(4) 0.050(4) Uani 1 1 d . . . . .
H25 H 0.6978 0.4197 0.5500 0.060 Uiso 1 1 calc R . . . .
N9 N 0.6822(7) 0.2934(9) 0.5378(3) 0.048(3) Uani 1 1 d . . . . .
C24 C 0.6282(8) 0.2216(9) 0.5426(3) 0.037(3) Uani 1 1 d . . . . .
C23 C 0.6445(10) 0.1373(10) 0.5270(4) 0.050(4) Uani 1 1 d . . . . .
H23 H 0.6949 0.1296 0.5131 0.060 Uiso 1 1 calc R . . . .
C22 C 0.5899(10) 0.0671(11) 0.5313(3) 0.052(4) Uani 1 1 d . . . . .
H22 H 0.6023 0.0116 0.5199 0.062 Uiso 1 1 calc R . . . .
C29 C 0.2849(9) 0.2574(9) 0.6653(3) 0.042(3) Uani 1 1 d . . . . .
H29 H 0.3339 0.2441 0.6842 0.050 Uiso 1 1 calc R . . . .
C30 C 0.1963(8) 0.2505(9) 0.6746(4) 0.042(3) Uani 1 1 d . . . . .
H30 H 0.1881 0.2321 0.6998 0.050 Uiso 1 1 calc R . . . .
N12 N 0.1239(7) 0.2677(7) 0.6507(3) 0.042(3) Uani 1 1 d . . . . .
C31 C 0.1383(8) 0.2902(8) 0.6146(3) 0.033(3) Uani 1 1 d . . . . .
C38 C 0.2268(7) 0.2982(8) 0.6047(3) 0.029(3) Uani 1 1 d . . . . .
C37 C 0.2430(7) 0.3219(7) 0.5677(3) 0.026(3) Uani 1 1 d . . . . .
C36 C 0.3430(8) 0.3522(8) 0.5250(3) 0.033(3) Uani 1 1 d . . . . .
H36 H 0.4026 0.3603 0.5187 0.040 Uiso 1 1 calc R . . . .
C35 C 0.2689(9) 0.3661(10) 0.4966(3) 0.046(4) Uani 1 1 d . . . . .
H35 H 0.2811 0.3808 0.4715 0.055 Uiso 1 1 calc R . . . .
C34 C 0.1694(8) 0.3347(8) 0.5391(3) 0.036(3) Uani 1 1 d . . . . .
C33 C 0.0808(8) 0.3249(8) 0.5494(4) 0.037(3) Uani 1 1 d . . . . .
H33 H 0.0309 0.3321 0.5303 0.045 Uiso 1 1 calc R . . . .
C32 C 0.0655(8) 0.3055(9) 0.5858(4) 0.040(3) Uani 1 1 d . . . . .
H32 H 0.0053 0.3022 0.5920 0.049 Uiso 1 1 calc R . . . .
C1 C 0.4037(7) 0.5072(8) 0.6087(3) 0.029(3) Uani 1 1 d . . . . .
H1 H 0.3674 0.5024 0.5847 0.035 Uiso 1 1 calc R . . . .
C2 C 0.4230(8) 0.5913(10) 0.6237(4) 0.042(3) Uani 1 1 d . . . . .
H2 H 0.3971 0.6426 0.6108 0.050 Uiso 1 1 calc R . . . .
C3 C 0.4793(7) 0.6015(9) 0.6573(3) 0.033(3) Uani 1 1 d . . . . .
H3 H 0.4957 0.6592 0.6671 0.039 Uiso 1 1 calc R . . . .
C4 C 0.5115(7) 0.5237(8) 0.6765(3) 0.027(3) Uani 1 1 d . U . . .
C18 C 0.4904(7) 0.4401(9) 0.6599(3) 0.030(3) Uani 1 1 d . . . . .
C17 C 0.5217(7) 0.3597(8) 0.6780(3) 0.024(3) Uani 1 1 d . . . . .
C16 C 0.5217(8) 0.2032(9) 0.6766(3) 0.038(3) Uani 1 1 d . U . . .
H16 H 0.5019 0.1489 0.6643 0.046 Uiso 1 1 calc R . . . .
C15 C 0.5745(8) 0.1989(10) 0.7119(3) 0.037(3) Uani 1 1 d . . . . .
H15 H 0.5912 0.1427 0.7232 0.044 Uiso 1 1 calc R . . . .
C14 C 0.6018(7) 0.2759(9) 0.7298(3) 0.035(3) Uani 1 1 d . . . . .
H14 H 0.6379 0.2736 0.7539 0.042 Uiso 1 1 calc R . . . .
C13 C 0.5769(7) 0.3599(9) 0.7132(3) 0.031(3) Uani 1 1 d . . . . .
C12 C 0.6015(7) 0.4458(8) 0.7308(3) 0.029(3) Uani 1 1 d . . . . .
C11 C 0.6754(8) 0.5273(9) 0.7787(3) 0.037(3) Uani 1 1 d . . . . .
C6 C 0.6437(8) 0.6090(8) 0.7619(3) 0.033(3) Uani 1 1 d . . . . .
C5 C 0.5703(7) 0.5275(8) 0.7127(3) 0.028(3) Uani 1 1 d . . . . .
C7 C 0.6642(9) 0.6971(11) 0.7793(4) 0.051(4) Uani 1 1 d . . . . .
H7 H 0.6395 0.7496 0.7669 0.061 Uiso 1 1 calc R . . . .
C8 C 0.7179(9) 0.7038(11) 0.8126(4) 0.052(4) Uani 1 1 d . . . . .
H8 H 0.7320 0.7608 0.8237 0.063 Uiso 1 1 calc R . . . .
C9 C 0.7530(8) 0.6253(10) 0.8309(3) 0.040(3) Uani 1 1 d . . . . .
C10 C 0.7350(8) 0.5336(9) 0.8155(3) 0.035(3) 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 N7 2.067(9) . ?
Ru1 N10 2.052(10) . ?
Ru1 N11 2.060(9) . ?
Ru1 N14 2.056(9) . ?
Ru1 N1 2.074(10) . ?
Ru1 N6 2.069(9) . ?
S1 N3 1.613(12) . ?
S1 N4 1.628(11) . ?
O1 H1A 0.8371 . ?
O1 H1B 0.7713 . ?
O2 H2A 0.8005 . ?
O2 H2B 0.7838 . ?
O3 H3A 0.7992 . ?
O3 H3B 0.7780 . ?
O4 H4A 0.8618 . ?
O4 H4B 0.7903 . ?
O5 H5A 0.8567 . ?
O5 H5B 0.8545 . ?
O6 H6A 0.8538 . ?
O6 H6B 0.8646 . ?
N7 C19 1.303(15) . ?
N7 C28 1.374(15) . ?
N8 C20 1.318(17) . ?
N8 C21 1.336(18) . ?
N10 C27 1.381(15) . ?
N10 C26 1.318(15) . ?
N11 C29 1.315(15) . ?
N11 C38 1.380(14) . ?
N14 C37 1.365(14) . ?
N14 C36 1.326(14) . ?
N13 C35 1.323(16) . ?
N13 C34 1.361(15) . ?
N1 C1 1.341(15) . ?
N1 C18 1.367(14) . ?
N6 C17 1.376(14) . ?
N6 C16 1.330(16) . ?
N5 C12 1.348(14) . ?
N5 C11 1.335(16) . ?
N2 C6 1.339(15) . ?
N2 C5 1.327(15) . ?
N3 C9 1.351(16) . ?
N4 C10 1.280(17) . ?
C19 H19 0.9500 . ?
C19 C20 1.416(19) . ?
C20 H20 0.9500 . ?
C21 C28 1.402(18) . ?
C21 C22 1.44(2) . ?
C28 C27 1.408(18) . ?
C27 C24 1.429(17) . ?
C26 H26 0.9500 . ?
C26 C25 1.421(17) . ?
C25 H25 0.9500 . ?
C25 N9 1.306(18) . ?
N9 C24 1.363(17) . ?
C24 C23 1.406(19) . ?
C23 H23 0.9500 . ?
C23 C22 1.35(2) . ?
C22 H22 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.404(17) . ?
C30 H30 0.9500 . ?
C30 N12 1.315(16) . ?
N12 C31 1.357(15) . ?
C31 C38 1.411(16) . ?
C31 C32 1.415(17) . ?
C38 C37 1.398(16) . ?
C37 C34 1.414(16) . ?
C36 H36 0.9500 . ?
C36 C35 1.417(17) . ?
C35 H35 0.9500 . ?
C34 C33 1.418(17) . ?
C33 H33 0.9500 . ?
C33 C32 1.362(17) . ?
C32 H32 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.380(18) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(17) . ?
C4 C18 1.398(17) . ?
C4 C5 1.461(16) . ?
C18 C17 1.413(16) . ?
C17 C13 1.406(15) . ?
C16 H16 0.9500 . ?
C16 C15 1.394(16) . ?
C15 H15 0.9500 . ?
C15 C14 1.351(18) . ?
C14 H14 0.9500 . ?
C14 C13 1.416(18) . ?
C13 C12 1.454(17) . ?
C12 C5 1.429(17) . ?
C11 C6 1.413(18) . ?
C11 C10 1.486(17) . ?
C6 C7 1.468(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.346(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.41(2) . ?
C9 C10 1.487(19) . ?

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
N7 Ru1 N1 171.6(3) . . ?
N7 Ru1 N6 95.2(3) . . ?
N10 Ru1 N7 82.1(4) . . ?
N10 Ru1 N11 174.1(3) . . ?
N10 Ru1 N14 94.9(3) . . ?
N10 Ru1 N1 91.1(4) . . ?
N10 Ru1 N6 91.8(3) . . ?
N11 Ru1 N7 93.8(4) . . ?
N11 Ru1 N1 93.4(3) . . ?
N11 Ru1 N6 92.9(3) . . ?
N14 Ru1 N7 89.5(3) . . ?
N14 Ru1 N11 80.8(3) . . ?
N14 Ru1 N1 95.9(3) . . ?
N14 Ru1 N6 172.3(3) . . ?
N6 Ru1 N1 80.1(4) . . ?
N3 S1 N4 100.8(6) . . ?
H1A O1 H1B 100.6 . . ?
H2A O2 H2B 105.0 . . ?
H3A O3 H3B 111.2 . . ?
H4A O4 H4B 98.4 . . ?
H5A O5 H5B 138.8 . . ?
H6A O6 H6B 98.1 . . ?
C19 N7 Ru1 130.9(8) . . ?
C19 N7 C28 117.8(11) . . ?
C28 N7 Ru1 111.2(8) . . ?
C20 N8 C21 116.5(12) . . ?
C27 N10 Ru1 110.5(8) . . ?
C26 N10 Ru1 132.6(8) . . ?
C26 N10 C27 116.9(10) . . ?
C29 N11 Ru1 131.7(8) . . ?
C29 N11 C38 116.3(10) . . ?
C38 N11 Ru1 112.0(7) . . ?
C37 N14 Ru1 112.2(7) . . ?
C36 N14 Ru1 131.5(8) . . ?
C36 N14 C37 116.3(9) . . ?
C35 N13 C34 116.1(10) . . ?
C1 N1 Ru1 128.8(8) . . ?
C1 N1 C18 117.9(11) . . ?
C18 N1 Ru1 112.9(8) . . ?
C17 N6 Ru1 112.3(7) . . ?
C16 N6 Ru1 128.1(8) . . ?
C16 N6 C17 119.5(10) . . ?
C11 N5 C12 114.8(11) . . ?
C5 N2 C6 118.3(11) . . ?
C9 N3 S1 107.6(9) . . ?
C10 N4 S1 106.3(10) . . ?
N7 C19 H19 120.3 . . ?
N7 C19 C20 119.4(12) . . ?
C20 C19 H19 120.3 . . ?
N8 C20 C19 124.2(13) . . ?
N8 C20 H20 117.9 . . ?
C19 C20 H20 117.9 . . ?
N8 C21 C28 120.8(12) . . ?
N8 C21 C22 122.7(13) . . ?
C28 C21 C22 116.6(14) . . ?
N7 C28 C21 121.2(12) . . ?
N7 C28 C27 117.2(11) . . ?
C21 C28 C27 121.6(11) . . ?
N10 C27 C28 119.0(10) . . ?
N10 C27 C24 121.3(12) . . ?
C28 C27 C24 119.7(12) . . ?
N10 C26 H26 119.6 . . ?
N10 C26 C25 120.9(13) . . ?
C25 C26 H26 119.6 . . ?
C26 C25 H25 118.0 . . ?
N9 C25 C26 124.0(14) . . ?
N9 C25 H25 118.0 . . ?
C25 N9 C24 116.9(11) . . ?
N9 C24 C27 120.0(12) . . ?
N9 C24 C23 121.7(12) . . ?
C23 C24 C27 118.3(13) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 C24 121.2(13) . . ?
C22 C23 H23 119.4 . . ?
C21 C22 H22 118.7 . . ?
C23 C22 C21 122.6(14) . . ?
C23 C22 H22 118.7 . . ?
N11 C29 H29 119.4 . . ?
N11 C29 C30 121.2(11) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 117.9 . . ?
N12 C30 C29 124.3(12) . . ?
N12 C30 H30 117.9 . . ?
C30 N12 C31 116.1(10) . . ?
N12 C31 C38 120.5(10) . . ?
N12 C31 C32 121.2(11) . . ?
C38 C31 C32 118.2(11) . . ?
N11 C38 C31 121.7(10) . . ?
N11 C38 C37 117.0(10) . . ?
C37 C38 C31 121.3(10) . . ?
N14 C37 C38 118.0(9) . . ?
N14 C37 C34 122.3(10) . . ?
C38 C37 C34 119.6(10) . . ?
N14 C36 H36 119.5 . . ?
N14 C36 C35 121.0(11) . . ?
C35 C36 H36 119.5 . . ?
N13 C35 C36 123.6(11) . . ?
N13 C35 H35 118.2 . . ?
C36 C35 H35 118.2 . . ?
N13 C34 C37 120.4(11) . . ?
N13 C34 C33 121.1(11) . . ?
C37 C34 C33 118.4(11) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 C34 121.7(11) . . ?
C32 C33 H33 119.1 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(11) . . ?
C33 C32 H32 119.7 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(11) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(12) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 121.2 . . ?
C2 C3 C4 117.6(12) . . ?
C4 C3 H3 121.2 . . ?
C3 C4 C5 121.7(11) . . ?
C18 C4 C3 119.4(10) . . ?
C18 C4 C5 118.8(11) . . ?
N1 C18 C4 121.6(11) . . ?
N1 C18 C17 116.7(11) . . ?
C4 C18 C17 121.6(10) . . ?
N6 C17 C18 117.7(9) . . ?
N6 C17 C13 120.7(11) . . ?
C13 C17 C18 121.7(11) . . ?
N6 C16 H16 118.8 . . ?
N6 C16 C15 122.4(12) . . ?
C15 C16 H16 118.8 . . ?
C16 C15 H15 120.4 . . ?
C14 C15 C16 119.1(12) . . ?
C14 C15 H15 120.4 . . ?
C15 C14 H14 119.7 . . ?
C15 C14 C13 120.7(10) . . ?
C13 C14 H14 119.7 . . ?
C17 C13 C14 117.5(11) . . ?
C17 C13 C12 118.1(11) . . ?
C14 C13 C12 124.4(10) . . ?
N5 C12 C13 118.1(11) . . ?
N5 C12 C5 121.2(10) . . ?
C5 C12 C13 120.6(10) . . ?
N5 C11 C6 125.1(11) . . ?
N5 C11 C10 118.2(12) . . ?
C6 C11 C10 116.7(11) . . ?
N2 C6 C11 118.7(11) . . ?
N2 C6 C7 117.6(12) . . ?
C11 C6 C7 123.7(11) . . ?
N2 C5 C4 119.0(11) . . ?
N2 C5 C12 121.7(10) . . ?
C12 C5 C4 119.2(10) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.3(15) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.3(15) . . ?
C9 C8 H8 120.4 . . ?
N3 C9 C8 126.7(13) . . ?
N3 C9 C10 109.4(12) . . ?
C8 C9 C10 123.9(12) . . ?
N4 C10 C11 128.0(12) . . ?
N4 C10 C9 115.9(11) . . ?
C11 C10 C9 116.1(12) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2A Cl1 0.80 2.18 2.985(13) 179.9 5_666
O3 H3B O5 0.78 2.11 2.890(19) 179.7 3_545
O4 H4A O2 0.86 2.05 2.871(17) 158.3 5_666
O4 H4B O5 0.79 2.22 3.01(2) 179.5 .
O6 H6A O4 0.85 2.01 2.864(19) 174.6 7_566
O6 H6B N9 0.86 2.09 2.875(16) 150.1 3_455

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
Ru1 N7 C19 C20 178.3(8) . . . . ?
Ru1 N7 C28 C21 -178.0(8) . . . . ?
Ru1 N7 C28 C27 0.8(11) . . . . ?
Ru1 N10 C27 C28 -0.7(12) . . . . ?
Ru1 N10 C27 C24 -179.9(8) . . . . ?
Ru1 N10 C26 C25 179.8(8) . . . . ?
Ru1 N11 C29 C30 179.2(10) . . . . ?
Ru1 N11 C38 C31 -179.5(9) . . . . ?
Ru1 N11 C38 C37 1.3(13) . . . . ?
Ru1 N14 C37 C38 -0.3(13) . . . . ?
Ru1 N14 C37 C34 -177.5(9) . . . . ?
Ru1 N14 C36 C35 178.8(9) . . . . ?
Ru1 N1 C1 C2 -175.7(8) . . . . ?
Ru1 N1 C18 C4 177.3(8) . . . . ?
Ru1 N1 C18 C17 -6.5(12) . . . . ?
Ru1 N6 C17 C18 0.4(11) . . . . ?
Ru1 N6 C17 C13 -178.0(8) . . . . ?
Ru1 N6 C16 C15 -179.7(8) . . . . ?
S1 N3 C9 C8 179.5(11) . . . . ?
S1 N3 C9 C10 -0.7(12) . . . . ?
S1 N4 C10 C11 -179.2(10) . . . . ?
S1 N4 C10 C9 -1.4(12) . . . . ?
N7 C19 C20 N8 -1.1(19) . . . . ?
N7 C28 C27 N10 -0.1(15) . . . . ?
N7 C28 C27 C24 179.1(9) . . . . ?
N8 C21 C28 N7 -0.3(17) . . . . ?
N8 C21 C28 C27 -179.1(10) . . . . ?
N8 C21 C22 C23 -179.2(12) . . . . ?
N10 C27 C24 N9 -0.1(16) . . . . ?
N10 C27 C24 C23 -179.8(10) . . . . ?
N10 C26 C25 N9 0.7(19) . . . . ?
N11 C29 C30 N12 0(2) . . . . ?
N11 C38 C37 N14 -0.7(16) . . . . ?
N11 C38 C37 C34 176.6(10) . . . . ?
N14 C37 C34 N13 -4.4(18) . . . . ?
N14 C37 C34 C33 178.6(10) . . . . ?
N14 C36 C35 N13 3(2) . . . . ?
N13 C34 C33 C32 -175.7(12) . . . . ?
N1 C1 C2 C3 3.6(17) . . . . ?
N1 C18 C17 N6 4.2(14) . . . . ?
N1 C18 C17 C13 -177.5(9) . . . . ?
N6 C17 C13 C14 -4.2(15) . . . . ?
N6 C17 C13 C12 178.4(9) . . . . ?
N6 C16 C15 C14 1.0(18) . . . . ?
N5 C12 C5 N2 -1.3(16) . . . . ?
N5 C12 C5 C4 -178.9(9) . . . . ?
N5 C11 C6 N2 -2.2(18) . . . . ?
N5 C11 C6 C7 176.7(11) . . . . ?
N5 C11 C10 N4 0.3(18) . . . . ?
N5 C11 C10 C9 -177.5(10) . . . . ?
N2 C6 C7 C8 -179.2(11) . . . . ?
N3 S1 N4 C10 0.9(10) . . . . ?
N3 C9 C10 N4 1.5(14) . . . . ?
N3 C9 C10 C11 179.5(10) . . . . ?
N4 S1 N3 C9 0.0(9) . . . . ?
C19 N7 C28 C21 0.3(15) . . . . ?
C19 N7 C28 C27 179.1(10) . . . . ?
C20 N8 C21 C28 -0.4(17) . . . . ?
C20 N8 C21 C22 179.2(11) . . . . ?
C21 N8 C20 C19 1.1(18) . . . . ?
C21 C28 C27 N10 178.7(10) . . . . ?
C21 C28 C27 C24 -2.0(16) . . . . ?
C28 N7 C19 C20 0.4(16) . . . . ?
C28 C21 C22 C23 0.5(18) . . . . ?
C28 C27 C24 N9 -179.4(10) . . . . ?
C28 C27 C24 C23 1.0(16) . . . . ?
C27 N10 C26 C25 -1.1(16) . . . . ?
C27 C24 C23 C22 0.7(19) . . . . ?
C26 N10 C27 C28 -180.0(10) . . . . ?
C26 N10 C27 C24 0.8(15) . . . . ?
C26 C25 N9 C24 0.0(19) . . . . ?
C25 N9 C24 C27 -0.2(17) . . . . ?
C25 N9 C24 C23 179.4(12) . . . . ?
N9 C24 C23 C22 -178.9(12) . . . . ?
C24 C23 C22 C21 -1(2) . . . . ?
C22 C21 C28 N7 -179.9(10) . . . . ?
C22 C21 C28 C27 1.3(16) . . . . ?
C29 N11 C38 C31 1.0(17) . . . . ?
C29 N11 C38 C37 -178.2(11) . . . . ?
C29 C30 N12 C31 3(2) . . . . ?
C30 N12 C31 C38 -2.9(18) . . . . ?
C30 N12 C31 C32 176.5(12) . . . . ?
N12 C31 C38 N11 1.2(18) . . . . ?
N12 C31 C38 C37 -179.6(11) . . . . ?
N12 C31 C32 C33 -177.6(12) . . . . ?
C31 C38 C37 N14 -179.9(10) . . . . ?
C31 C38 C37 C34 -2.6(17) . . . . ?
C38 N11 C29 C30 -1.4(18) . . . . ?
C38 C31 C32 C33 1.8(18) . . . . ?
C38 C37 C34 N13 178.5(11) . . . . ?
C38 C37 C34 C33 1.5(17) . . . . ?
C37 N14 C36 C35 -2.9(17) . . . . ?
C37 C34 C33 C32 1.3(18) . . . . ?
C36 N14 C37 C38 -178.9(10) . . . . ?
C36 N14 C37 C34 3.9(16) . . . . ?
C35 N13 C34 C37 3.7(18) . . . . ?
C35 N13 C34 C33 -179.4(12) . . . . ?
C34 N13 C35 C36 -3(2) . . . . ?
C34 C33 C32 C31 -2.9(19) . . . . ?
C32 C31 C38 N11 -178.2(11) . . . . ?
C32 C31 C38 C37 1.0(18) . . . . ?
C1 N1 C18 C4 4.0(15) . . . . ?
C1 N1 C18 C17 -179.8(9) . . . . ?
C1 C2 C3 C4 -3.7(16) . . . . ?
C2 C3 C4 C18 4.0(15) . . . . ?
C2 C3 C4 C5 -178.9(10) . . . . ?
C3 C4 C18 N1 -4.3(15) . . . . ?
C3 C4 C18 C17 179.6(10) . . . . ?
C3 C4 C5 N2 2.7(15) . . . . ?
C3 C4 C5 C12 -179.7(10) . . . . ?
C4 C18 C17 N6 -179.6(9) . . . . ?
C4 C18 C17 C13 -1.3(16) . . . . ?
C18 N1 C1 C2 -3.6(15) . . . . ?
C18 C4 C5 N2 179.7(10) . . . . ?
C18 C4 C5 C12 -2.6(15) . . . . ?
C18 C17 C13 C14 177.5(10) . . . . ?
C18 C17 C13 C12 0.0(15) . . . . ?
C17 N6 C16 C15 -3.9(16) . . . . ?
C17 C13 C12 N5 -179.9(9) . . . . ?
C17 C13 C12 C5 -0.2(15) . . . . ?
C16 N6 C17 C18 -176.1(10) . . . . ?
C16 N6 C17 C13 5.5(15) . . . . ?
C16 C15 C14 C13 0.2(17) . . . . ?
C15 C14 C13 C17 1.4(16) . . . . ?
C15 C14 C13 C12 178.6(11) . . . . ?
C14 C13 C12 N5 2.9(16) . . . . ?
C14 C13 C12 C5 -177.4(10) . . . . ?
C13 C12 C5 N2 179.1(10) . . . . ?
C13 C12 C5 C4 1.5(15) . . . . ?
C12 N5 C11 C6 2.2(16) . . . . ?
C12 N5 C11 C10 -179.0(9) . . . . ?
C11 N5 C12 C13 179.1(10) . . . . ?
C11 N5 C12 C5 -0.5(15) . . . . ?
C11 C6 C7 C8 1.9(18) . . . . ?
C6 N2 C5 C4 179.0(10) . . . . ?
C6 N2 C5 C12 1.4(16) . . . . ?
C6 C11 C10 N4 179.1(11) . . . . ?
C6 C11 C10 C9 1.3(15) . . . . ?
C6 C7 C8 C9 -1.0(18) . . . . ?
C5 N2 C6 C11 0.2(16) . . . . ?
C5 N2 C6 C7 -178.8(10) . . . . ?
C5 C4 C18 N1 178.5(9) . . . . ?
C5 C4 C18 C17 2.5(15) . . . . ?
C7 C8 C9 N3 -179.7(12) . . . . ?
C7 C8 C9 C10 0.5(18) . . . . ?
C8 C9 C10 N4 -178.7(11) . . . . ?
C8 C9 C10 C11 -0.7(16) . . . . ?
C10 C11 C6 N2 179.1(10) . . . . ?
C10 C11 C6 C7 -2.0(17) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_completion    2015-05-24
_olex2_date_sample_data_collection 2015-05-23
_olex2_date_sample_submission    2015-05-23
_olex2_submission_original_sample_id SEA004
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT088_cu_sal51_0m         
;
PROBLEM: Poor Data / Parameter Ratio ....................       8.51 Note  
RESPONSE: A big effort was made in order to collect as many reflections
as possible during a two-day data collections. Still the low resolution
prevented many reflections from measuring resulting in a low 
data/parameter ratio.
;
_vrf_PLAT213_cu_sal51_0m         
;
PROBLEM: Atom C4              has ADP max/min Ratio .....        3.8 prolat
RESPONSE: ...
;
_vrf_PLAT342_cu_sal51_0m         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01759 Ang.  
RESPONSE: ...
;
_vrf_PLAT906_cu_sal51_0m         
;
PROBLEM: Large K value in the Analysis of Variance ......      7.285 Check 
RESPONSE: The analysis of variance shows some large K values but all
are in the weak reflections region while for the rest of the bins
values very close to 1 are found.  
;
_vrf_PLAT911_cu_sal51_0m         
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.527          7 Report
RESPONSE: The number of reflections missing is very small. Most likely
cause is very weak reflections.
;
_vrf_PLAT975_cu_sal51_0m         
;
PROBLEM: Check Calcd Residual Density  0.89A From      O1       1.86 eA-3  
RESPONSE: Some electron density has been found around O1. This electron
density could not satisfactorily be assigned to a H since the position
of H1A was decided in order to build a coherent hydrogen bond network.
Q1, however is 0.9A from O1 which is within the resolution limit and
therefore it is possible that it is an artifact. 
;
_vrf_REFNR01_cu_sal51_0m         
;
PROBLEM: Ratio of reflections to parameters is < 10 for a
RESPONSE: A big effort was made in order to collect as many reflections
as possible during a two-day data collections. Still the low resolution
prevented many reflections from measuring resulting in a low 
data/parameter ratio.
;
_vrf_THETM01_cu_sal51_0m         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal showed no reflections at wide angle. Cu wavelenght
was used in order to improve the collection and resolution was pushed to 0.9A
no reflections were measured past 0.95A. Also data collection lasted 
two days which represents a bug effort in order to collect as many
reflections as possible.
;
_exptl_crystal_recrystallization_method 'solvent evaporation'
_chemical_properties_physical    ', Light-sensitive'
