# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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data_PAKU492S

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
Tetrabutylammonium trans-[tetrachloridobis(1-methylindazole)ruthenate(III)] acetone solvate' 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H16 Cl4 N4 Ru, 0.75(C3 H6 O)'
_chemical_formula_sum            'C34.25 H53.50 Cl4 N5 O0.75 Ru'
_chemical_formula_weight         790.19

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.1585(5)
_cell_length_b                   23.9977(9)
_cell_length_c                   14.8897(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.0629(14)
_cell_angle_gamma                90.00
_cell_volume                     4214.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9799
_cell_measurement_theta_min      28.93
_cell_measurement_theta_max      2.21

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1648
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8481
_exptl_absorpt_correction_T_max  0.9743
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            78586
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         25.35
_reflns_number_total             7692
_reflns_number_gt                6446
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0606P)²+5.6469P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7692
_refine_ls_number_parameters     445
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1120
_refine_ls_wR_factor_gt          0.1053
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.159737(19) 0.251497(10) 0.667693(17) 0.02583(10) Uani 1 1 d . A .
Cl1 Cl 0.07558(6) 0.31006(3) 0.75889(5) 0.02922(17) Uani 1 1 d . . .
Cl2 Cl 0.33576(6) 0.29779(3) 0.71360(6) 0.03383(19) Uani 1 1 d . . .
Cl3 Cl 0.24504(7) 0.19371(3) 0.57596(6) 0.03624(19) Uani 1 1 d . . .
Cl4 Cl -0.01602(6) 0.20486(3) 0.62005(5) 0.03112(18) Uani 1 1 d . . .
N1 N 0.1954(2) 0.14219(11) 0.7901(2) 0.0327(6) Uani 1 1 d . . .
N2 N 0.2109(2) 0.19841(10) 0.78271(18) 0.0280(6) Uani 1 1 d . . .
C3 C 0.2579(2) 0.21638(13) 0.8685(2) 0.0253(6) Uani 1 1 d . . .
H3 H 0.2779 0.2541 0.8839 0.030 Uiso 1 1 calc R . .
C4 C 0.2737(2) 0.17287(13) 0.9325(2) 0.0303(7) Uani 1 1 d . . .
C5 C 0.3181(3) 0.16880(15) 1.0295(2) 0.0365(8) Uani 1 1 d . . .
H5 H 0.3473 0.2005 1.0657 0.044 Uiso 1 1 calc R . .
C6 C 0.3173(3) 0.11743(16) 1.0690(3) 0.0449(9) Uani 1 1 d . . .
H6 H 0.3459 0.1135 1.1340 0.054 Uiso 1 1 calc R . .
C7 C 0.2757(3) 0.07100(17) 1.0162(3) 0.0494(10) Uani 1 1 d . . .
H7 H 0.2760 0.0363 1.0469 0.059 Uiso 1 1 calc R . .
C8 C 0.2336(3) 0.07269(15) 0.9213(3) 0.0435(9) Uani 1 1 d . . .
H8 H 0.2069 0.0404 0.8859 0.052 Uiso 1 1 calc R . .
C9 C 0.2333(2) 0.12621(13) 0.8804(2) 0.0324(7) Uani 1 1 d . . .
C10 C 0.1611(3) 0.10414(15) 0.7149(3) 0.0472(9) Uani 1 1 d . . .
H10A H 0.1496 0.1244 0.6562 0.071 Uiso 1 1 calc R . .
H10B H 0.0900 0.0861 0.7186 0.071 Uiso 1 1 calc R . .
H10C H 0.2200 0.0758 0.7183 0.071 Uiso 1 1 calc R . .
N12 N 0.1069(2) 0.30586(10) 0.55553(17) 0.0257(5) Uani 1 1 d D . .
N11A N 0.1079(8) 0.3641(2) 0.5498(4) 0.0310(13) Uani 0.75 1 d PD A 1
C13A C 0.0617(12) 0.2883(3) 0.4700(4) 0.0215(10) Uani 0.75 1 d PD A 1
H13A H 0.0485 0.2506 0.4513 0.026 Uiso 0.75 1 calc PR A 1
C20A C 0.1399(4) 0.40135(17) 0.6292(3) 0.0331(10) Uani 0.75 1 d P A 1
H20A H 0.0717 0.4134 0.6479 0.050 Uiso 0.75 1 calc PR A 1
H20B H 0.1790 0.4340 0.6124 0.050 Uiso 0.75 1 calc PR A 1
H20C H 0.1906 0.3817 0.6808 0.050 Uiso 0.75 1 calc PR A 1
N11B N 0.058(3) 0.2940(7) 0.4623(10) 0.0310(13) Uani 0.25 1 d PD A 2
C13B C 0.123(3) 0.3603(6) 0.5652(13) 0.0215(10) Uani 0.25 1 d PD A 2
H13B H 0.1568 0.3824 0.6175 0.026 Uiso 0.25 1 calc PR A 2
C20B C 0.0291(9) 0.2363(5) 0.4280(9) 0.025(3) Uani 0.25 1 d P A 2
H20D H 0.0972 0.2130 0.4441 0.038 Uiso 0.25 1 calc PR A 2
H20E H -0.0001 0.2370 0.3606 0.038 Uiso 0.25 1 calc PR A 2
H20F H -0.0288 0.2211 0.4568 0.038 Uiso 0.25 1 calc PR A 2
C14A C 0.0365(5) 0.33518(14) 0.4115(4) 0.0284(11) Uani 0.75 1 d PGD A 1
C15A C -0.0105(5) 0.33923(11) 0.3169(3) 0.0329(10) Uani 0.75 1 d PG A 1
H15A H -0.0306 0.3064 0.2809 0.040 Uiso 0.75 1 calc PR A 1
C16A C -0.0281(4) 0.39127(14) 0.2748(2) 0.0349(12) Uani 0.75 1 d PG A 1
H16A H -0.0602 0.3940 0.2101 0.042 Uiso 0.75 1 calc PR A 1
C17A C 0.0013(4) 0.43926(11) 0.3275(2) 0.0393(13) Uani 0.75 1 d PG A 1
H17A H -0.0107 0.4748 0.2987 0.047 Uiso 0.75 1 calc PR A 1
C18A C 0.0483(3) 0.43521(15) 0.4221(2) 0.0329(10) Uani 0.75 1 d PG A 1
H18A H 0.0684 0.4680 0.4581 0.040 Uiso 0.75 1 calc PR A 1
C19A C 0.0659(4) 0.3832(2) 0.4642(2) 0.0308(12) Uani 0.75 1 d PGD A 1
C14B C 0.0718(15) 0.3751(8) 0.4725(9) 0.0284(11) Uani 0.25 1 d PGD A 2
C15B C 0.0685(11) 0.4316(7) 0.4515(7) 0.046(4) Uani 0.25 1 d PG A 2
H15B H 0.0968 0.4581 0.4989 0.056 Uiso 0.25 1 calc PR A 2
C16B C 0.0239(12) 0.4493(4) 0.3611(9) 0.0349(12) Uani 0.25 1 d PG A 2
H16B H 0.0217 0.4880 0.3467 0.042 Uiso 0.25 1 calc PR A 2
C17B C -0.0174(12) 0.4106(6) 0.2917(6) 0.0393(13) Uani 0.25 1 d PG A 2
H17B H -0.0479 0.4227 0.2299 0.047 Uiso 0.25 1 calc PR A 2
C18B C -0.0142(15) 0.3541(5) 0.3127(11) 0.046(4) Uani 0.25 1 d PG A 2
H18B H -0.0424 0.3276 0.2653 0.056 Uiso 0.25 1 calc PR A 2
C19B C 0.0304(18) 0.3363(5) 0.4031(14) 0.0308(12) Uani 0.25 1 d PGD A 2
N21 N 0.38610(18) 0.31334(10) 0.39570(16) 0.0213(5) Uani 1 1 d . . .
C22 C 0.3632(2) 0.34438(12) 0.47776(19) 0.0235(6) Uani 1 1 d . . .
H22A H 0.2932 0.3667 0.4564 0.028 Uiso 1 1 calc R . .
H22B H 0.3491 0.3169 0.5232 0.028 Uiso 1 1 calc R . .
C23 C 0.4579(2) 0.38269(13) 0.5259(2) 0.0284(7) Uani 1 1 d . . .
H23A H 0.4872 0.4034 0.4792 0.034 Uiso 1 1 calc R . .
H23B H 0.5209 0.3603 0.5637 0.034 Uiso 1 1 calc R . .
C24 C 0.4156(3) 0.42357(14) 0.5879(2) 0.0397(8) Uani 1 1 d . . .
H24A H 0.3511 0.4450 0.5503 0.048 Uiso 1 1 calc R . .
H24B H 0.3880 0.4027 0.6354 0.048 Uiso 1 1 calc R . .
C25 C 0.5084(4) 0.46341(16) 0.6349(3) 0.0537(10) Uani 1 1 d . . .
H25A H 0.5332 0.4854 0.5880 0.081 Uiso 1 1 calc R . .
H25B H 0.5727 0.4422 0.6715 0.081 Uiso 1 1 calc R . .
H25C H 0.4793 0.4885 0.6758 0.081 Uiso 1 1 calc R . .
C26 C 0.4938(2) 0.27928(12) 0.4242(2) 0.0231(6) Uani 1 1 d . . .
H26A H 0.5090 0.2619 0.3682 0.028 Uiso 1 1 calc R . .
H26B H 0.5575 0.3048 0.4501 0.028 Uiso 1 1 calc R . .
C27 C 0.4923(3) 0.23396(13) 0.4944(2) 0.0303(7) Uani 1 1 d . . .
H27A H 0.4351 0.2055 0.4671 0.036 Uiso 1 1 calc R . .
H27B H 0.4717 0.2500 0.5493 0.036 Uiso 1 1 calc R . .
C28 C 0.6087(3) 0.20723(14) 0.5231(2) 0.0357(7) Uani 1 1 d . . .
H28A H 0.6278 0.1905 0.4680 0.043 Uiso 1 1 calc R . .
H28B H 0.6658 0.2364 0.5476 0.043 Uiso 1 1 calc R . .
C29 C 0.6148(3) 0.16313(16) 0.5952(3) 0.0507(10) Uani 1 1 d . . .
H29A H 0.5619 0.1330 0.5700 0.076 Uiso 1 1 calc R . .
H29B H 0.5943 0.1793 0.6494 0.076 Uiso 1 1 calc R . .
H29C H 0.6920 0.1483 0.6135 0.076 Uiso 1 1 calc R . .
C30 C 0.4042(2) 0.35378(12) 0.3220(2) 0.0257(6) Uani 1 1 d . . .
H30A H 0.4791 0.3718 0.3446 0.031 Uiso 1 1 calc R . .
H30B H 0.4068 0.3322 0.2659 0.031 Uiso 1 1 calc R . .
C31 C 0.3156(3) 0.39899(13) 0.2945(2) 0.0301(7) Uani 1 1 d . C .
H31A H 0.3181 0.4239 0.3480 0.036 Uiso 1 1 calc R . .
H31B H 0.2392 0.3819 0.2766 0.036 Uiso 1 1 calc R . .
C32 C 0.3369(3) 0.43277(15) 0.2137(2) 0.0421(8) Uani 1 1 d D . .
H32A H 0.3433 0.4059 0.1647 0.051 Uiso 0.40 1 calc PR B 1
H32B H 0.4122 0.4506 0.2353 0.051 Uiso 0.40 1 calc PR B 1
H32C H 0.3298 0.4088 0.1585 0.051 Uiso 0.60 1 calc PR B 2
H32D H 0.4140 0.4491 0.2300 0.051 Uiso 0.60 1 calc PR B 2
C33A C 0.254(3) 0.4781(13) 0.1678(16) 0.048(3) Uani 0.40 1 d PD C 1
H33A H 0.2568 0.5091 0.2112 0.072 Uiso 0.40 1 calc PR C 1
H33B H 0.1772 0.4627 0.1506 0.072 Uiso 0.40 1 calc PR C 1
H33C H 0.2754 0.4915 0.1122 0.072 Uiso 0.40 1 calc PR C 1
C33B C 0.2476(17) 0.4787(8) 0.1945(9) 0.048(3) Uani 0.60 1 d PD C 2
H33D H 0.2518 0.5002 0.2512 0.072 Uiso 0.60 1 calc PR C 2
H33E H 0.1721 0.4620 0.1741 0.072 Uiso 0.60 1 calc PR C 2
H33F H 0.2613 0.5034 0.1460 0.072 Uiso 0.60 1 calc PR C 2
C34 C 0.2832(2) 0.27641(12) 0.3578(2) 0.0243(6) Uani 1 1 d . . .
H34A H 0.2721 0.2519 0.4084 0.029 Uiso 1 1 calc R . .
H34B H 0.2154 0.3006 0.3395 0.029 Uiso 1 1 calc R . .
C35 C 0.2890(3) 0.24005(15) 0.2756(2) 0.0367(8) Uani 1 1 d . E .
H35A H 0.3568 0.2158 0.2925 0.044 Uiso 1 1 calc R . .
H35B H 0.2968 0.2640 0.2234 0.044 Uiso 1 1 calc R . .
C36 C 0.1826(3) 0.20378(15) 0.2452(2) 0.0402(8) Uani 1 1 d D . .
H36A H 0.1164 0.2291 0.2296 0.048 Uiso 0.60 1 calc PR D 1
H36B H 0.1869 0.1847 0.1872 0.048 Uiso 0.60 1 calc PR D 1
H36C H 0.1147 0.2240 0.2534 0.048 Uiso 0.40 1 calc PR D 2
H36D H 0.1704 0.1929 0.1794 0.048 Uiso 0.40 1 calc PR D 2
C37A C 0.1580(8) 0.1601(5) 0.3104(9) 0.050(3) Uani 0.60 1 d PD E 1
H37A H 0.1656 0.1765 0.3718 0.076 Uiso 0.60 1 calc PR E 1
H37B H 0.2118 0.1293 0.3146 0.076 Uiso 0.60 1 calc PR E 1
H37C H 0.0805 0.1462 0.2870 0.076 Uiso 0.60 1 calc PR E 1
C37B C 0.2061(14) 0.1529(7) 0.3078(13) 0.057(4) Uani 0.40 1 d PD E 2
H37D H 0.2214 0.1648 0.3727 0.086 Uiso 0.40 1 calc PR E 2
H37E H 0.2721 0.1329 0.2973 0.086 Uiso 0.40 1 calc PR E 2
H37F H 0.1399 0.1282 0.2939 0.086 Uiso 0.40 1 calc PR E 2
O50A O 0.5802(7) 0.5368(3) 0.1645(5) 0.081(2) Uiso 0.50 1 d PD F 1
C51A C 0.5664(8) 0.5660(3) 0.1018(5) 0.0393(18) Uiso 0.50 1 d PD F 1
C52A C 0.4579(9) 0.5681(5) 0.0266(8) 0.069(3) Uiso 0.50 1 d PD F 1
H52A H 0.4099 0.5467 0.0403 0.103 Uiso 0.50 1 calc PR F 1
C53A C 0.6505(10) 0.6086(4) 0.0809(8) 0.066(3) Uiso 0.50 1 d PD F 1
H53A H 0.6940 0.5928 0.0528 0.099 Uiso 0.50 1 calc PR F 1
O50B O 0.6456(11) 0.5379(5) 0.1785(7) 0.051(3) Uiso 0.25 1 d PD G 2
C51B C 0.6143(13) 0.5678(5) 0.1186(10) 0.034(3) Uiso 0.25 1 d PD G 2
C52B C 0.4890(18) 0.5653(12) 0.074(2) 0.097(8) Uiso 0.25 1 d PD G 2
H52B H 0.4643 0.5976 0.0601 0.145 Uiso 0.25 1 calc PR G 2
C53B C 0.6859(18) 0.6037(7) 0.0728(13) 0.043(4) Uiso 0.25 1 d PD G 2
H53B H 0.7060 0.6324 0.1049 0.065 Uiso 0.25 1 calc PR G 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 N12 2.093(2) . ?
Ru1 N2 2.104(3) . ?
Ru1 Cl1 2.3540(8) . ?
Ru1 Cl3 2.3564(8) . ?
Ru1 Cl2 2.3602(8) . ?
Ru1 Cl4 2.3634(7) . ?
N1 C9 1.366(4) . ?
N1 N2 1.370(3) . ?
N1 C10 1.426(4) . ?
N2 C3 1.338(4) . ?
C3 C4 1.395(4) . ?
C4 C9 1.382(5) . ?
C4 C5 1.418(5) . ?
C5 C6 1.367(5) . ?
C6 C7 1.386(6) . ?
C7 C8 1.382(5) . ?
C8 C9 1.421(4) . ?
N12 C13B 1.324(13) . ?
N12 C13A 1.327(7) . ?
N12 N11A 1.400(6) . ?
N12 N11B 1.401(12) . ?
N11A C19A 1.333(6) . ?
N11A C20A 1.459(7) . ?
C13A C14A 1.409(6) . ?
N11B C19B 1.334(12) . ?
N11B C20B 1.49(2) . ?
N11B C14B 1.96(3) . ?
C13B C14B 1.414(12) . ?
C14A C15A 1.3900 . ?
C14A C19A 1.3900 . ?
C15A C16A 1.3900 . ?
C16A C17A 1.3900 . ?
C17A C18A 1.3900 . ?
C18A C19A 1.3900 . ?
C14B C15B 1.3900 . ?
C14B C19B 1.3900 . ?
C15B C16B 1.3900 . ?
C16B C17B 1.3900 . ?
C17B C18B 1.3900 . ?
C18B C19B 1.3900 . ?
N21 C22 1.514(3) . ?
N21 C26 1.514(3) . ?
N21 C30 1.520(4) . ?
N21 C34 1.526(3) . ?
C22 C23 1.512(4) . ?
C23 C24 1.519(4) . ?
C24 C25 1.515(5) . ?
C26 C27 1.511(4) . ?
C27 C28 1.518(4) . ?
C28 C29 1.496(5) . ?
C30 C31 1.513(4) . ?
C31 C32 1.524(5) . ?
C32 C33B 1.525(10) . ?
C32 C33A 1.525(13) . ?
C34 C35 1.518(4) . ?
C35 C36 1.534(5) . ?
C36 C37A 1.507(9) . ?
C36 C37B 1.521(12) . ?
O50A C51A 1.145(9) . ?
C51A C52A 1.509(11) . ?
C51A C53A 1.531(11) . ?
O50B C51B 1.136(13) . ?
C51B C53B 1.501(14) . ?
C51B C52B 1.509(16) . ?

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
N12 Ru1 N2 178.40(9) . . ?
N12 Ru1 Cl1 89.77(7) . . ?
N2 Ru1 Cl1 88.63(7) . . ?
N12 Ru1 Cl3 89.85(7) . . ?
N2 Ru1 Cl3 91.75(7) . . ?
Cl1 Ru1 Cl3 179.38(3) . . ?
N12 Ru1 Cl2 91.07(7) . . ?
N2 Ru1 Cl2 88.92(7) . . ?
Cl1 Ru1 Cl2 92.44(3) . . ?
Cl3 Ru1 Cl2 87.08(3) . . ?
N12 Ru1 Cl4 88.61(7) . . ?
N2 Ru1 Cl4 91.42(7) . . ?
Cl1 Ru1 Cl4 88.15(3) . . ?
Cl3 Ru1 Cl4 92.33(3) . . ?
Cl2 Ru1 Cl4 179.33(3) . . ?
C9 N1 N2 109.6(3) . . ?
C9 N1 C10 123.9(3) . . ?
N2 N1 C10 125.9(3) . . ?
C3 N2 N1 106.0(2) . . ?
C3 N2 Ru1 123.7(2) . . ?
N1 N2 Ru1 130.0(2) . . ?
N2 C3 C4 111.5(3) . . ?
C9 C4 C3 104.6(3) . . ?
C9 C4 C5 120.7(3) . . ?
C3 C4 C5 134.6(3) . . ?
C6 C5 C4 117.4(4) . . ?
C5 C6 C7 121.4(4) . . ?
C8 C7 C6 123.3(3) . . ?
C7 C8 C9 115.3(4) . . ?
N1 C9 C4 108.3(3) . . ?
N1 C9 C8 129.8(3) . . ?
C4 C9 C8 121.9(3) . . ?
C13B N12 C13A 115.6(8) . . ?
C13B N12 N11A 10.9(9) . . ?
C13A N12 N11A 105.4(3) . . ?
C13B N12 N11B 108.9(9) . . ?
C13A N12 N11B 6.7(9) . . ?
N11A N12 N11B 98.7(8) . . ?
C13B N12 Ru1 121.4(6) . . ?
C13A N12 Ru1 122.9(3) . . ?
N11A N12 Ru1 131.7(3) . . ?
N11B N12 Ru1 129.6(7) . . ?
C19A N11A N12 113.2(4) . . ?
C19A N11A C20A 121.9(4) . . ?
N12 N11A C20A 124.5(4) . . ?
N12 C13A C14A 108.5(6) . . ?
C19B N11B N12 118.5(17) . . ?
C19B N11B C20B 118.8(14) . . ?
N12 N11B C20B 122.5(12) . . ?
C19B N11B C14B 45.2(9) . . ?
N12 N11B C14B 73.3(9) . . ?
C20B N11B C14B 163.9(10) . . ?
N12 C13B C14B 97.1(11) . . ?
C15A C14A C19A 120.0 . . ?
C15A C14A C13A 131.0(5) . . ?
C19A C14A C13A 109.0(5) . . ?
C14A C15A C16A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C17A C18A C19A 120.0 . . ?
N11A C19A C18A 136.1(4) . . ?
N11A C19A C14A 103.9(4) . . ?
C18A C19A C14A 120.0 . . ?
C15B C14B C19B 120.0 . . ?
C15B C14B C13B 116.5(15) . . ?
C19B C14B C13B 123.5(15) . . ?
C15B C14B N11B 162.9(8) . . ?
C19B C14B N11B 43.0(8) . . ?
C13B C14B N11B 80.5(8) . . ?
C14B C15B C16B 120.0 . . ?
C15B C16B C17B 120.0 . . ?
C18B C17B C16B 120.0 . . ?
C19B C18B C17B 120.0 . . ?
N11B C19B C18B 148.2(17) . . ?
N11B C19B C14B 91.8(17) . . ?
C18B C19B C14B 120.0 . . ?
C22 N21 C26 110.8(2) . . ?
C22 N21 C30 110.8(2) . . ?
C26 N21 C30 106.3(2) . . ?
C22 N21 C34 106.8(2) . . ?
C26 N21 C34 111.5(2) . . ?
C30 N21 C34 110.7(2) . . ?
C23 C22 N21 114.4(2) . . ?
C22 C23 C24 110.4(2) . . ?
C25 C24 C23 111.3(3) . . ?
C27 C26 N21 115.4(2) . . ?
C26 C27 C28 109.4(2) . . ?
C29 C28 C27 112.4(3) . . ?
C31 C30 N21 115.8(2) . . ?
C30 C31 C32 110.4(3) . . ?
C31 C32 C33B 106.4(6) . . ?
C31 C32 C33A 120.8(11) . . ?
C33B C32 C33A 16.0(12) . . ?
C35 C34 N21 115.9(2) . . ?
C34 C35 C36 111.2(3) . . ?
C37A C36 C37B 23.6(6) . . ?
C37A C36 C35 119.3(6) . . ?
C37B C36 C35 104.8(8) . . ?
O50A C51A C52A 123.7(9) . . ?
O50A C51A C53A 126.9(9) . . ?
C52A C51A C53A 109.4(7) . . ?
O50B C51B C53B 126.8(16) . . ?
O50B C51B C52B 115.4(17) . . ?
C53B C51B C52B 117.3(16) . . ?

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
C9 N1 N2 C3 -0.2(3) . . . . ?
C10 N1 N2 C3 -171.5(3) . . . . ?
C9 N1 N2 Ru1 -174.06(19) . . . . ?
C10 N1 N2 Ru1 14.6(4) . . . . ?
N12 Ru1 N2 C3 -42(3) . . . . ?
Cl1 Ru1 N2 C3 -45.2(2) . . . . ?
Cl3 Ru1 N2 C3 134.3(2) . . . . ?
Cl2 Ru1 N2 C3 47.3(2) . . . . ?
Cl4 Ru1 N2 C3 -133.3(2) . . . . ?
N12 Ru1 N2 N1 131(3) . . . . ?
Cl1 Ru1 N2 N1 127.7(2) . . . . ?
Cl3 Ru1 N2 N1 -52.7(2) . . . . ?
Cl2 Ru1 N2 N1 -139.8(2) . . . . ?
Cl4 Ru1 N2 N1 39.6(2) . . . . ?
N1 N2 C3 C4 0.1(3) . . . . ?
Ru1 N2 C3 C4 174.46(18) . . . . ?
N2 C3 C4 C9 0.0(3) . . . . ?
N2 C3 C4 C5 -179.7(3) . . . . ?
C9 C4 C5 C6 -1.1(4) . . . . ?
C3 C4 C5 C6 178.6(3) . . . . ?
C4 C5 C6 C7 0.6(5) . . . . ?
C5 C6 C7 C8 0.7(5) . . . . ?
C6 C7 C8 C9 -1.4(5) . . . . ?
N2 N1 C9 C4 0.2(3) . . . . ?
C10 N1 C9 C4 171.8(3) . . . . ?
N2 N1 C9 C8 179.3(3) . . . . ?
C10 N1 C9 C8 -9.1(5) . . . . ?
C3 C4 C9 N1 -0.1(3) . . . . ?
C5 C4 C9 N1 179.6(3) . . . . ?
C3 C4 C9 C8 -179.3(3) . . . . ?
C5 C4 C9 C8 0.4(4) . . . . ?
C7 C8 C9 N1 -178.2(3) . . . . ?
C7 C8 C9 C4 0.8(4) . . . . ?
N2 Ru1 N12 C13B 44(4) . . . . ?
Cl1 Ru1 N12 C13B 47(2) . . . . ?
Cl3 Ru1 N12 C13B -132(2) . . . . ?
Cl2 Ru1 N12 C13B -45(2) . . . . ?
Cl4 Ru1 N12 C13B 135(2) . . . . ?
N2 Ru1 N12 C13A -139(3) . . . . ?
Cl1 Ru1 N12 C13A -136.4(8) . . . . ?
Cl3 Ru1 N12 C13A 44.0(8) . . . . ?
Cl2 Ru1 N12 C13A 131.1(8) . . . . ?
Cl4 Ru1 N12 C13A -48.3(8) . . . . ?
N2 Ru1 N12 N11A 40(3) . . . . ?
Cl1 Ru1 N12 N11A 43.0(6) . . . . ?
Cl3 Ru1 N12 N11A -136.5(6) . . . . ?
Cl2 Ru1 N12 N11A -49.4(6) . . . . ?
Cl4 Ru1 N12 N11A 131.2(6) . . . . ?
N2 Ru1 N12 N11B -139(4) . . . . ?
Cl1 Ru1 N12 N11B -136(2) . . . . ?
Cl3 Ru1 N12 N11B 44(2) . . . . ?
Cl2 Ru1 N12 N11B 131(2) . . . . ?
Cl4 Ru1 N12 N11B -48(2) . . . . ?
C13B N12 N11A C19A 160(13) . . . . ?
C13A N12 N11A C19A -0.4(9) . . . . ?
N11B N12 N11A C19A 0(2) . . . . ?
Ru1 N12 N11A C19A -179.9(4) . . . . ?
C13B N12 N11A C20A -26(11) . . . . ?
C13A N12 N11A C20A 173.5(12) . . . . ?
N11B N12 N11A C20A 173.5(17) . . . . ?
Ru1 N12 N11A C20A -6.1(12) . . . . ?
C13B N12 C13A C14A -3(3) . . . . ?
N11A N12 C13A C14A 0.8(10) . . . . ?
N11B N12 C13A C14A 1(20) . . . . ?
Ru1 N12 C13A C14A -179.6(5) . . . . ?
C13B N12 N11B C19B -4(4) . . . . ?
C13A N12 N11B C19B 180(100) . . . . ?
N11A N12 N11B C19B 0(4) . . . . ?
Ru1 N12 N11B C19B 179.5(19) . . . . ?
C13B N12 N11B C20B -180(4) . . . . ?
C13A N12 N11B C20B 4(18) . . . . ?
N11A N12 N11B C20B -176(3) . . . . ?
Ru1 N12 N11B C20B 4(5) . . . . ?
C13B N12 N11B C14B -3(2) . . . . ?
C13A N12 N11B C14B -179(22) . . . . ?
N11A N12 N11B C14B 1.0(15) . . . . ?
Ru1 N12 N11B C14B -179.4(9) . . . . ?
C13A N12 C13B C14B 4(3) . . . . ?
N11A N12 C13B C14B -17(10) . . . . ?
N11B N12 C13B C14B 4(3) . . . . ?
Ru1 N12 C13B C14B -179.3(12) . . . . ?
N12 C13A C14A C15A 179.5(5) . . . . ?
N12 C13A C14A C19A -1.1(12) . . . . ?
C19A C14A C15A C16A 0.0 . . . . ?
C13A C14A C15A C16A 179.4(10) . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
N12 N11A C19A C18A -179.9(5) . . . . ?
C20A N11A C19A C18A 6.1(14) . . . . ?
N12 N11A C19A C14A -0.3(8) . . . . ?
C20A N11A C19A C14A -174.3(7) . . . . ?
C17A C18A C19A N11A 179.6(9) . . . . ?
C17A C18A C19A C14A 0.0 . . . . ?
C15A C14A C19A N11A -179.7(6) . . . . ?
C13A C14A C19A N11A 0.8(10) . . . . ?
C15A C14A C19A C18A 0.0 . . . . ?
C13A C14A C19A C18A -179.5(8) . . . . ?
N12 C13B C14B C15B 179.1(15) . . . . ?
N12 C13B C14B C19B -3(3) . . . . ?
N12 C13B C14B N11B -2.5(19) . . . . ?
C19B N11B C14B C15B -4(7) . . . . ?
N12 N11B C14B C15B 177(5) . . . . ?
C20B N11B C14B C15B -12(16) . . . . ?
N12 N11B C14B C19B -179(3) . . . . ?
C20B N11B C14B C19B -8(9) . . . . ?
C19B N11B C14B C13B -179(3) . . . . ?
N12 N11B C14B C13B 2.5(19) . . . . ?
C20B N11B C14B C13B 173(11) . . . . ?
C19B C14B C15B C16B 0.0 . . . . ?
C13B C14B C15B C16B 178(3) . . . . ?
N11B C14B C15B C16B 3(6) . . . . ?
C14B C15B C16B C17B 0.0 . . . . ?
C15B C16B C17B C18B 0.0 . . . . ?
C16B C17B C18B C19B 0.0 . . . . ?
N12 N11B C19B C18B 179.3(19) . . . . ?
C20B N11B C19B C18B -5(7) . . . . ?
C14B N11B C19B C18B 178(4) . . . . ?
N12 N11B C19B C14B 2(3) . . . . ?
C20B N11B C19B C14B 178(3) . . . . ?
C17B C18B C19B N11B -177(5) . . . . ?
C17B C18B C19B C14B 0.0 . . . . ?
C15B C14B C19B N11B 179(2) . . . . ?
C13B C14B C19B N11B 1(3) . . . . ?
C15B C14B C19B C18B 0.0 . . . . ?
C13B C14B C19B C18B -177(3) . . . . ?
N11B C14B C19B C18B -179(2) . . . . ?
C26 N21 C22 C23 57.3(3) . . . . ?
C30 N21 C22 C23 -60.4(3) . . . . ?
C34 N21 C22 C23 178.9(2) . . . . ?
N21 C22 C23 C24 163.8(2) . . . . ?
C22 C23 C24 C25 -178.5(3) . . . . ?
C22 N21 C26 C27 62.4(3) . . . . ?
C30 N21 C26 C27 -177.1(2) . . . . ?
C34 N21 C26 C27 -56.4(3) . . . . ?
N21 C26 C27 C28 -174.6(2) . . . . ?
C26 C27 C28 C29 178.0(3) . . . . ?
C22 N21 C30 C31 -49.4(3) . . . . ?
C26 N21 C30 C31 -169.9(2) . . . . ?
C34 N21 C30 C31 68.9(3) . . . . ?
N21 C30 C31 C32 -174.2(2) . . . . ?
C30 C31 C32 C33B -177.2(10) . . . . ?
C30 C31 C32 C33A 175.2(18) . . . . ?
C22 N21 C34 C35 -178.6(3) . . . . ?
C26 N21 C34 C35 -57.4(3) . . . . ?
C30 N21 C34 C35 60.7(3) . . . . ?
N21 C34 C35 C36 178.5(3) . . . . ?
C34 C35 C36 C37A -64.3(6) . . . . ?
C34 C35 C36 C37B -84.5(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.068
_database_code_depnum_ccdc_archive 'CCDC 1006143'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_paku495

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
catena-(sodium-bis(nitromethane)-trans-[tetra-miu-chlorido-bis(1-ethylindazole)ruthenate(III) 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H20 Cl4 N4 Ru, 2(C H3 N O2), Na'
_chemical_formula_sum            'C20 H26 Cl4 N6 Na O4 Ru'
_chemical_formula_weight         680.33

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   7.6282(4)
_cell_length_b                   25.0359(15)
_cell_length_c                   7.5616(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.6095(18)
_cell_angle_gamma                90.00
_cell_volume                     1351.68(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      3.08

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             686
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8484
_exptl_absorpt_correction_T_max  0.9908
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21480
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         25.35
_reflns_number_total             2399
_reflns_number_gt                2192
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0236P)²+8.3996P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2399
_refine_ls_number_parameters     176
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1049
_refine_ls_wR_factor_gt          0.1026
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_restrained_S_all      1.199
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 1.0000 0.5000 0.5000 0.01156(16) Uani 1 2 d S . .
Cl1 Cl 0.77780(16) 0.52201(4) 0.64253(15) 0.0143(2) Uani 1 1 d . . .
Cl2 Cl 0.81597(16) 0.54260(4) 0.21697(15) 0.0161(3) Uani 1 1 d . . .
Na1 Na 1.0000 0.5000 1.0000 0.0187(6) Uani 1 2 d S . .
O1 O 0.8982(6) 0.40727(15) 0.9930(5) 0.0282(9) Uani 1 1 d . A .
O2A O 0.810(9) 0.3349(12) 0.823(6) 0.044(4) Uani 0.40 1 d PD A 1
O2B O 0.814(5) 0.3305(7) 0.878(3) 0.044(4) Uani 0.60 1 d PD A 2
N1 N 0.8908(6) 0.37848(15) 0.3881(5) 0.0149(8) Uani 1 1 d . . .
N2 N 0.8401(6) 0.43060(15) 0.3986(5) 0.0139(8) Uani 1 1 d . . .
N3 N 0.7820(7) 0.37840(17) 0.8823(6) 0.0232(10) Uani 1 1 d D . .
C3 C 0.6543(7) 0.43283(19) 0.3197(6) 0.0164(10) Uani 1 1 d . . .
H3 H 0.5822 0.4645 0.3065 0.020 Uiso 1 1 calc R . .
C4 C 0.5790(7) 0.38180(18) 0.2582(6) 0.0140(9) Uani 1 1 d . . .
C5 C 0.3971(7) 0.36092(19) 0.1668(6) 0.0160(10) Uani 1 1 d . . .
H5 H 0.2894 0.3831 0.1363 0.019 Uiso 1 1 calc R . .
C6 C 0.3821(8) 0.3075(2) 0.1238(7) 0.0216(11) Uani 1 1 d . . .
H6 H 0.2615 0.2923 0.0641 0.026 Uiso 1 1 calc R . .
C7 C 0.5423(8) 0.2746(2) 0.1663(8) 0.0244(12) Uani 1 1 d . . .
H7 H 0.5262 0.2379 0.1320 0.029 Uiso 1 1 calc R . .
C8 C 0.7200(8) 0.29370(19) 0.2554(7) 0.0222(11) Uani 1 1 d . . .
H8 H 0.8268 0.2712 0.2842 0.027 Uiso 1 1 calc R . .
C9 C 0.7360(7) 0.34819(18) 0.3021(6) 0.0161(10) Uani 1 1 d . . .
C10 C 1.0824(7) 0.35787(19) 0.4592(7) 0.0186(10) Uani 1 1 d . . .
H10A H 1.1712 0.3882 0.4923 0.022 Uiso 1 1 calc R . .
H10B H 1.1055 0.3370 0.3583 0.022 Uiso 1 1 calc R . .
C11 C 1.1180(8) 0.3228(2) 0.6310(8) 0.0249(12) Uani 1 1 d . . .
H11A H 1.0298 0.2928 0.5991 0.037 Uiso 1 1 calc R . .
H11B H 1.1009 0.3437 0.7332 0.037 Uiso 1 1 calc R . .
H11C H 1.2465 0.3091 0.6721 0.037 Uiso 1 1 calc R . .
C12A C 0.592(6) 0.394(2) 0.754(7) 0.035(5) Uani 0.40 1 d PD A 1
H12A H 0.5940 0.4307 0.7119 0.052 Uiso 0.40 1 calc PR A 1
H12B H 0.5037 0.3908 0.8218 0.052 Uiso 0.40 1 calc PR A 1
H12C H 0.5524 0.3699 0.6445 0.052 Uiso 0.40 1 calc PR A 1
C12B C 0.598(4) 0.4044(13) 0.795(4) 0.035(5) Uani 0.60 1 d PD A 2
H12D H 0.5778 0.4131 0.6633 0.052 Uiso 0.60 1 calc PR A 2
H12E H 0.5944 0.4373 0.8644 0.052 Uiso 0.60 1 calc PR A 2
H12F H 0.4990 0.3802 0.8008 0.052 Uiso 0.60 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 2.106(4) 3_766 ?
Ru1 N2 2.106(4) . ?
Ru1 Cl2 2.3607(11) 3_766 ?
Ru1 Cl2 2.3607(11) . ?
Ru1 Cl1 2.3715(11) . ?
Ru1 Cl1 2.3715(11) 3_766 ?
Cl1 Na1 2.6940(11) . ?
Cl2 Na1 2.7242(11) 1_554 ?
Na1 O1 2.443(4) 3_767 ?
Na1 O1 2.443(4) . ?
Na1 Cl1 2.6940(11) 3_767 ?
Na1 Cl2 2.7242(11) 3_766 ?
Na1 Cl2 2.7242(11) 1_556 ?
O1 N3 1.219(6) . ?
O2A N3 1.22(3) . ?
O2B N3 1.227(18) . ?
N1 C9 1.361(6) . ?
N1 N2 1.371(5) . ?
N1 C10 1.462(6) . ?
N2 C3 1.331(6) . ?
N3 C12B 1.48(2) . ?
N3 C12A 1.48(3) . ?
C3 C4 1.411(7) . ?
C3 H3 0.9500 . ?
C4 C9 1.404(7) . ?
C4 C5 1.415(7) . ?
C5 C6 1.372(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.414(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.370(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.404(7) . ?
C8 H8 0.9500 . ?
C10 C11 1.512(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?

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 N2 180.000(1) 3_766 . ?
N2 Ru1 Cl2 87.67(11) 3_766 3_766 ?
N2 Ru1 Cl2 92.33(11) . 3_766 ?
N2 Ru1 Cl2 92.33(11) 3_766 . ?
N2 Ru1 Cl2 87.67(11) . . ?
Cl2 Ru1 Cl2 180.0 3_766 . ?
N2 Ru1 Cl1 93.32(11) 3_766 . ?
N2 Ru1 Cl1 86.68(11) . . ?
Cl2 Ru1 Cl1 89.14(4) 3_766 . ?
Cl2 Ru1 Cl1 90.86(4) . . ?
N2 Ru1 Cl1 86.68(11) 3_766 3_766 ?
N2 Ru1 Cl1 93.32(11) . 3_766 ?
Cl2 Ru1 Cl1 90.86(4) 3_766 3_766 ?
Cl2 Ru1 Cl1 89.14(4) . 3_766 ?
Cl1 Ru1 Cl1 180.000(1) . 3_766 ?
Ru1 Cl1 Na1 96.35(4) . . ?
Ru1 Cl2 Na1 95.80(4) . 1_554 ?
O1 Na1 O1 180.000(1) 3_767 . ?
O1 Na1 Cl1 95.15(9) 3_767 3_767 ?
O1 Na1 Cl1 84.85(9) . 3_767 ?
O1 Na1 Cl1 84.85(9) 3_767 . ?
O1 Na1 Cl1 95.15(9) . . ?
Cl1 Na1 Cl1 180.000(1) 3_767 . ?
O1 Na1 Cl2 99.08(10) 3_767 3_766 ?
O1 Na1 Cl2 80.92(10) . 3_766 ?
Cl1 Na1 Cl2 104.40(3) 3_767 3_766 ?
Cl1 Na1 Cl2 75.60(3) . 3_766 ?
O1 Na1 Cl2 80.92(10) 3_767 1_556 ?
O1 Na1 Cl2 99.08(10) . 1_556 ?
Cl1 Na1 Cl2 75.60(3) 3_767 1_556 ?
Cl1 Na1 Cl2 104.40(3) . 1_556 ?
Cl2 Na1 Cl2 180.0 3_766 1_556 ?
N3 O1 Na1 136.6(3) . . ?
C9 N1 N2 110.1(4) . . ?
C9 N1 C10 124.5(4) . . ?
N2 N1 C10 125.5(4) . . ?
C3 N2 N1 106.9(4) . . ?
C3 N2 Ru1 121.2(3) . . ?
N1 N2 Ru1 131.9(3) . . ?
O1 N3 O2A 127(3) . . ?
O1 N3 O2B 119.5(18) . . ?
O2A N3 O2B 20(2) . . ?
O1 N3 C12B 113.1(11) . . ?
O2A N3 C12B 119(3) . . ?
O2B N3 C12B 126(2) . . ?
O1 N3 C12A 127.0(19) . . ?
O2A N3 C12A 104(3) . . ?
O2B N3 C12A 113(3) . . ?
C12B N3 C12A 16(2) . . ?
N2 C3 C4 110.8(4) . . ?
N2 C3 H3 124.6 . . ?
C4 C3 H3 124.6 . . ?
C9 C4 C3 104.5(4) . . ?
C9 C4 C5 120.1(4) . . ?
C3 C4 C5 135.3(4) . . ?
C6 C5 C4 117.5(5) . . ?
C6 C5 H5 121.2 . . ?
C4 C5 H5 121.2 . . ?
C5 C6 C7 121.4(5) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 122.3(5) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C7 C8 C9 116.6(5) . . ?
C7 C8 H8 121.7 . . ?
C9 C8 H8 121.7 . . ?
N1 C9 C8 130.2(5) . . ?
N1 C9 C4 107.6(4) . . ?
C8 C9 C4 122.1(5) . . ?
N1 C10 C11 112.0(4) . . ?
N1 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
N1 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12A H12A 109.5 . . ?
N3 C12A H12B 109.5 . . ?
N3 C12A H12C 109.5 . . ?
N3 C12B H12D 109.5 . . ?
N3 C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
N3 C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?

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
N2 Ru1 Cl1 Na1 -73.48(11) 3_766 . . . ?
N2 Ru1 Cl1 Na1 106.52(11) . . . . ?
Cl2 Ru1 Cl1 Na1 14.13(4) 3_766 . . . ?
Cl2 Ru1 Cl1 Na1 -165.87(4) . . . . ?
Cl1 Ru1 Cl1 Na1 84(100) 3_766 . . . ?
N2 Ru1 Cl2 Na1 100.60(10) 3_766 . . 1_554 ?
N2 Ru1 Cl2 Na1 -79.40(10) . . . 1_554 ?
Cl2 Ru1 Cl2 Na1 -142(100) 3_766 . . 1_554 ?
Cl1 Ru1 Cl2 Na1 -166.04(4) . . . 1_554 ?
Cl1 Ru1 Cl2 Na1 13.96(4) 3_766 . . 1_554 ?
Ru1 Cl1 Na1 O1 88.15(10) . . . 3_767 ?
Ru1 Cl1 Na1 O1 -91.85(10) . . . . ?
Ru1 Cl1 Na1 Cl1 -88(100) . . . 3_767 ?
Ru1 Cl1 Na1 Cl2 -12.62(3) . . . 3_766 ?
Ru1 Cl1 Na1 Cl2 167.38(3) . . . 1_556 ?
O1 Na1 O1 N3 74(100) 3_767 . . . ?
Cl1 Na1 O1 N3 175.3(5) 3_767 . . . ?
Cl1 Na1 O1 N3 -4.7(5) . . . . ?
Cl2 Na1 O1 N3 -79.2(5) 3_766 . . . ?
Cl2 Na1 O1 N3 100.8(5) 1_556 . . . ?
C9 N1 N2 C3 0.1(5) . . . . ?
C10 N1 N2 C3 -179.6(4) . . . . ?
C9 N1 N2 Ru1 -177.0(3) . . . . ?
C10 N1 N2 Ru1 3.4(6) . . . . ?
N2 Ru1 N2 C3 -176(100) 3_766 . . . ?
Cl2 Ru1 N2 C3 134.9(3) 3_766 . . . ?
Cl2 Ru1 N2 C3 -45.1(3) . . . . ?
Cl1 Ru1 N2 C3 45.9(3) . . . . ?
Cl1 Ru1 N2 C3 -134.1(3) 3_766 . . . ?
N2 Ru1 N2 N1 1(100) 3_766 . . . ?
Cl2 Ru1 N2 N1 -48.4(4) 3_766 . . . ?
Cl2 Ru1 N2 N1 131.6(4) . . . . ?
Cl1 Ru1 N2 N1 -137.4(4) . . . . ?
Cl1 Ru1 N2 N1 42.6(4) 3_766 . . . ?
Na1 O1 N3 O2A 125.9(17) . . . . ?
Na1 O1 N3 O2B 148.0(10) . . . . ?
Na1 O1 N3 C12B -44.7(19) . . . . ?
Na1 O1 N3 C12A -37(3) . . . . ?
N1 N2 C3 C4 0.9(5) . . . . ?
Ru1 N2 C3 C4 178.3(3) . . . . ?
N2 C3 C4 C9 -1.5(5) . . . . ?
N2 C3 C4 C5 -179.6(5) . . . . ?
C9 C4 C5 C6 -0.1(6) . . . . ?
C3 C4 C5 C6 177.7(5) . . . . ?
C4 C5 C6 C7 -1.0(7) . . . . ?
C5 C6 C7 C8 1.3(8) . . . . ?
C6 C7 C8 C9 -0.4(8) . . . . ?
N2 N1 C9 C8 177.7(5) . . . . ?
C10 N1 C9 C8 -2.6(8) . . . . ?
N2 N1 C9 C4 -1.0(5) . . . . ?
C10 N1 C9 C4 178.7(4) . . . . ?
C7 C8 C9 N1 -179.4(5) . . . . ?
C7 C8 C9 C4 -0.7(7) . . . . ?
C3 C4 C9 N1 1.5(5) . . . . ?
C5 C4 C9 N1 179.9(4) . . . . ?
C3 C4 C9 C8 -177.4(4) . . . . ?
C5 C4 C9 C8 1.0(7) . . . . ?
C9 N1 C10 C11 -69.9(6) . . . . ?
N2 N1 C10 C11 109.7(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.132
_database_code_depnum_ccdc_archive 'CCDC 1006144'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ribu118

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
Tetrabutylammonium trans-[tetrachloridobis(1-ethylindazole)ruthenate]acetone solvate
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H20 Cl4 N4 Ru, C16 H36 N, 2(C3 H6 O)'
_chemical_formula_sum            'C40 H68 Cl4 N5 O2 Ru'
_chemical_formula_weight         893.86

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   12.3520(17)
_cell_length_b                   24.580(2)
_cell_length_c                   14.773(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.934(2)
_cell_angle_gamma                90.00
_cell_volume                     4371.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6516
_cell_measurement_theta_min      29.24
_cell_measurement_theta_max      2.18

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1884
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9098
_exptl_absorpt_correction_T_max  0.9386
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28972
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0930
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         30.23
_reflns_number_total             12960
_reflns_number_gt                7687
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12960
_refine_ls_number_parameters     478
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1366
_refine_ls_wR_factor_gt          0.1143
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.83266(2) 0.748839(11) 0.379735(18) 0.01397(7) Uani 1 1 d . . .
Cl1 Cl 0.89948(7) 0.80361(3) 0.27358(6) 0.01958(17) Uani 1 1 d . . .
Cl2 Cl 0.65230(7) 0.78715(3) 0.33480(6) 0.01831(17) Uani 1 1 d . . .
Cl3 Cl 0.76375(7) 0.69459(3) 0.48467(6) 0.01900(17) Uani 1 1 d . . .
Cl4 Cl 1.01353(7) 0.71154(3) 0.42416(6) 0.01930(17) Uani 1 1 d . . .
N1 N 0.8044(2) 0.63624(11) 0.27342(19) 0.0163(6) Uani 1 1 d . . .
N2 N 0.7827(2) 0.69160(10) 0.27401(19) 0.0158(6) Uani 1 1 d . . .
N3 N 0.8665(2) 0.86079(10) 0.48889(19) 0.0171(6) Uani 1 1 d . . .
N4 N 0.8829(2) 0.80541(10) 0.48692(19) 0.0165(6) Uani 1 1 d . . .
C1 C 0.7314(3) 0.70512(13) 0.1887(2) 0.0171(7) Uani 1 1 d . . .
H1 H 0.7065 0.7408 0.1700 0.020 Uiso 1 1 calc R . .
C2 C 0.7184(3) 0.65982(13) 0.1288(2) 0.0173(7) Uani 1 1 d . . .
C3 C 0.6757(3) 0.65106(14) 0.0334(2) 0.0197(7) Uani 1 1 d . . .
H3 H 0.6412 0.6797 -0.0059 0.024 Uiso 1 1 calc R . .
C4 C 0.6854(3) 0.60034(14) -0.0010(3) 0.0242(8) Uani 1 1 d . . .
H4 H 0.6589 0.5938 -0.0655 0.029 Uiso 1 1 calc R . .
C5 C 0.7339(3) 0.55737(14) 0.0572(3) 0.0247(8) Uani 1 1 d . . .
H5 H 0.7377 0.5224 0.0307 0.030 Uiso 1 1 calc R . .
C6 C 0.7757(3) 0.56407(14) 0.1507(3) 0.0214(7) Uani 1 1 d . . .
H6 H 0.8086 0.5349 0.1895 0.026 Uiso 1 1 calc R . .
C7 C 0.7668(3) 0.61687(13) 0.1857(2) 0.0176(7) Uani 1 1 d . . .
C8 C 0.8512(3) 0.60328(13) 0.3536(2) 0.0196(7) Uani 1 1 d . . .
H8A H 0.8859 0.6275 0.4056 0.024 Uiso 1 1 calc R . .
H8B H 0.9104 0.5800 0.3389 0.024 Uiso 1 1 calc R . .
C9 C 0.7667(3) 0.56752(14) 0.3843(3) 0.0252(8) Uani 1 1 d . . .
H9A H 0.8034 0.5461 0.4385 0.038 Uiso 1 1 calc R . .
H9B H 0.7328 0.5430 0.3336 0.038 Uiso 1 1 calc R . .
H9C H 0.7089 0.5903 0.4009 0.038 Uiso 1 1 calc R . .
C10 C 0.9333(3) 0.79004(14) 0.5724(2) 0.0175(7) Uani 1 1 d . . .
H10 H 0.9553 0.7538 0.5900 0.021 Uiso 1 1 calc R . .
C11 C 0.9492(3) 0.83505(13) 0.6330(2) 0.0171(7) Uani 1 1 d . . .
C12 C 0.9928(3) 0.84202(15) 0.7286(2) 0.0215(7) Uani 1 1 d . . .
H12 H 1.0234 0.8123 0.7671 0.026 Uiso 1 1 calc R . .
C13 C 0.9895(3) 0.89323(16) 0.7642(3) 0.0265(8) Uani 1 1 d . . .
H13 H 1.0163 0.8990 0.8290 0.032 Uiso 1 1 calc R . .
C14 C 0.9469(3) 0.93799(16) 0.7064(3) 0.0292(9) Uani 1 1 d . . .
H14 H 0.9474 0.9731 0.7333 0.035 Uiso 1 1 calc R . .
C15 C 0.9051(3) 0.93192(14) 0.6129(2) 0.0223(8) Uani 1 1 d . . .
H15 H 0.8770 0.9620 0.5744 0.027 Uiso 1 1 calc R . .
C16 C 0.9057(3) 0.87948(13) 0.5768(2) 0.0180(7) Uani 1 1 d . . .
C17 C 0.8181(3) 0.89438(13) 0.4087(2) 0.0198(7) Uani 1 1 d . . .
H17A H 0.7591 0.9175 0.4242 0.024 Uiso 1 1 calc R . .
H17B H 0.7832 0.8705 0.3564 0.024 Uiso 1 1 calc R . .
C18 C 0.9034(3) 0.93066(14) 0.3783(2) 0.0243(8) Uani 1 1 d . . .
H18A H 0.8667 0.9523 0.3244 0.036 Uiso 1 1 calc R . .
H18B H 0.9613 0.9080 0.3617 0.036 Uiso 1 1 calc R . .
H18C H 0.9370 0.9551 0.4294 0.036 Uiso 1 1 calc R . .
N5 N 0.0798(2) 0.67437(10) 0.12672(19) 0.0147(5) Uani 1 1 d . . .
C19 C -0.0239(3) 0.70944(13) 0.1043(2) 0.0166(7) Uani 1 1 d . . .
H19A H -0.0893 0.6852 0.0868 0.020 Uiso 1 1 calc R . .
H19B H -0.0303 0.7290 0.1614 0.020 Uiso 1 1 calc R . .
C20 C -0.0291(3) 0.75078(14) 0.0276(2) 0.0211(7) Uani 1 1 d . . .
H20A H -0.0265 0.7321 -0.0312 0.025 Uiso 1 1 calc R . .
H20B H 0.0353 0.7757 0.0436 0.025 Uiso 1 1 calc R . .
C21 C -0.1369(3) 0.78301(14) 0.0159(2) 0.0250(8) Uani 1 1 d . . .
H21A H -0.2007 0.7578 -0.0017 0.030 Uiso 1 1 calc R . .
H21B H -0.1404 0.7999 0.0760 0.030 Uiso 1 1 calc R . .
C22 C -0.1470(4) 0.82694(16) -0.0571(3) 0.0376(10) Uani 1 1 d . . .
H22A H -0.2171 0.8466 -0.0619 0.056 Uiso 1 1 calc R . .
H22B H -0.1456 0.8103 -0.1172 0.056 Uiso 1 1 calc R . .
H22C H -0.0847 0.8524 -0.0396 0.056 Uiso 1 1 calc R . .
C23 C 0.0686(3) 0.63861(13) 0.2081(2) 0.0164(7) Uani 1 1 d . . .
H23A H 0.0603 0.6625 0.2601 0.020 Uiso 1 1 calc R . .
H23B H -0.0005 0.6170 0.1895 0.020 Uiso 1 1 calc R . .
C24 C 0.1642(3) 0.59978(13) 0.2433(2) 0.0184(7) Uani 1 1 d . . .
H24A H 0.2342 0.6205 0.2633 0.022 Uiso 1 1 calc R . .
H24B H 0.1727 0.5747 0.1929 0.022 Uiso 1 1 calc R . .
C25 C 0.1414(3) 0.56731(14) 0.3247(2) 0.0225(8) Uani 1 1 d . . .
H25A H 0.0721 0.5462 0.3038 0.027 Uiso 1 1 calc R . .
H25B H 0.1302 0.5927 0.3738 0.027 Uiso 1 1 calc R . .
C26 C 0.2364(3) 0.52852(15) 0.3650(3) 0.0329(10) Uani 1 1 d . . .
H26A H 0.2184 0.5083 0.4169 0.049 Uiso 1 1 calc R . .
H26B H 0.3048 0.5494 0.3872 0.049 Uiso 1 1 calc R . .
H26C H 0.2471 0.5030 0.3168 0.049 Uiso 1 1 calc R . .
C27 C 0.0916(3) 0.64008(13) 0.0442(2) 0.0176(7) Uani 1 1 d . . .
H27A H 0.1606 0.6184 0.0624 0.021 Uiso 1 1 calc R . .
H27B H 0.1007 0.6648 -0.0064 0.021 Uiso 1 1 calc R . .
C28 C -0.0036(3) 0.60167(13) 0.0064(2) 0.0177(7) Uani 1 1 d . . .
H28A H -0.0736 0.6226 -0.0119 0.021 Uiso 1 1 calc R . .
H28B H -0.0119 0.5754 0.0552 0.021 Uiso 1 1 calc R . .
C29 C 0.0182(3) 0.57113(13) -0.0772(2) 0.0202(7) Uani 1 1 d . . .
H29A H 0.0856 0.5485 -0.0574 0.024 Uiso 1 1 calc R . .
H29B H 0.0325 0.5977 -0.1236 0.024 Uiso 1 1 calc R . .
C30 C -0.0789(3) 0.53490(14) -0.1224(3) 0.0258(8) Uani 1 1 d . . .
H30A H -0.0614 0.5162 -0.1759 0.039 Uiso 1 1 calc R . .
H30B H -0.1456 0.5572 -0.1430 0.039 Uiso 1 1 calc R . .
H30C H -0.0923 0.5080 -0.0772 0.039 Uiso 1 1 calc R . .
C31 C 0.1829(3) 0.70965(13) 0.1514(2) 0.0183(7) Uani 1 1 d . . .
H31A H 0.2485 0.6856 0.1694 0.022 Uiso 1 1 calc R . .
H31B H 0.1904 0.7298 0.0951 0.022 Uiso 1 1 calc R . .
C32 C 0.1850(3) 0.75015(14) 0.2286(2) 0.0216(7) Uani 1 1 d . . .
H32A H 0.1778 0.7310 0.2858 0.026 Uiso 1 1 calc R . .
H32B H 0.1221 0.7759 0.2108 0.026 Uiso 1 1 calc R . .
C33 C 0.2948(3) 0.78103(15) 0.2457(3) 0.0260(8) Uani 1 1 d . . .
H33A H 0.3569 0.7551 0.2659 0.031 Uiso 1 1 calc R . .
H33B H 0.3034 0.7981 0.1870 0.031 Uiso 1 1 calc R . .
C34 C 0.3005(4) 0.82428(15) 0.3185(3) 0.0345(10) Uani 1 1 d . . .
H34A H 0.3718 0.8434 0.3276 0.052 Uiso 1 1 calc R . .
H34B H 0.2938 0.8074 0.3771 0.052 Uiso 1 1 calc R . .
H34C H 0.2397 0.8503 0.2984 0.052 Uiso 1 1 calc R . .
O1 O 0.9109(3) 0.46336(12) 0.3007(2) 0.0498(9) Uani 1 1 d . . .
C35 C 1.0258(3) 0.38615(17) 0.3393(3) 0.0378(10) Uani 1 1 d . . .
H35A H 1.0061 0.3526 0.3035 0.057 Uiso 1 1 calc R . .
H35B H 1.0606 0.3770 0.4038 0.057 Uiso 1 1 calc R . .
H35C H 1.0779 0.4074 0.3123 0.057 Uiso 1 1 calc R . .
C36 C 0.9239(4) 0.41874(16) 0.3369(3) 0.0311(9) Uani 1 1 d . . .
C37 C 0.8369(4) 0.3938(2) 0.3784(3) 0.0515(13) Uani 1 1 d . . .
H37A H 0.7847 0.4219 0.3886 0.077 Uiso 1 1 calc R . .
H37B H 0.8716 0.3768 0.4378 0.077 Uiso 1 1 calc R . .
H37C H 0.7968 0.3661 0.3360 0.077 Uiso 1 1 calc R . .
C38 C 0.4509(4) 0.5643(3) 0.6323(4) 0.101(3) Uani 1 1 d D . .
H38A H 0.4217 0.5485 0.6813 0.152 Uiso 0.70 1 d PR A 1
H38B H 0.4087 0.5961 0.6111 0.152 Uiso 0.70 1 d PR A 1
H38C H 0.4423 0.5381 0.5828 0.152 Uiso 0.70 1 d PR A 1
H38D H 0.3923 0.5388 0.6095 0.152 Uiso 0.30 1 d PR A 2
H38E H 0.4879 0.5546 0.6945 0.152 Uiso 0.30 1 d PR A 2
H38F H 0.4203 0.6002 0.6322 0.152 Uiso 0.30 1 d PR A 2
C40 C 0.6284(5) 0.6020(2) 0.6024(3) 0.083(2) Uani 1 1 d D . .
H40A H 0.7043 0.6091 0.6328 0.125 Uiso 0.70 1 d PR B 1
H40B H 0.6263 0.5775 0.5514 0.125 Uiso 0.70 1 d PR B 1
H40C H 0.5926 0.6355 0.5796 0.125 Uiso 0.70 1 d PR B 1
H40D H 0.6762 0.5986 0.5596 0.125 Uiso 0.30 1 d PR B 2
H40E H 0.6017 0.6387 0.6016 0.125 Uiso 0.30 1 d PR B 2
H40F H 0.6693 0.5930 0.6638 0.125 Uiso 0.30 1 d PR B 2
O2 O 0.6184(4) 0.56527(19) 0.7494(3) 0.0609(13) Uani 0.70 1 d PD C 1
C39 C 0.5722(6) 0.57638(16) 0.6693(5) 0.0471(16) Uani 0.70 1 d PD C 1
O2X O 0.5207(7) 0.5368(4) 0.5016(6) 0.0609(13) Uani 0.30 1 d PD C 2
C39X C 0.5263(12) 0.5631(4) 0.5714(10) 0.0471(16) Uani 0.30 1 d PD C 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 2.090(3) . ?
Ru1 N4 2.094(3) . ?
Ru1 Cl3 2.3444(9) . ?
Ru1 Cl1 2.3522(9) . ?
Ru1 Cl4 2.3678(9) . ?
Ru1 Cl2 2.3724(9) . ?
N1 C7 1.361(4) . ?
N1 N2 1.387(4) . ?
N1 C8 1.444(4) . ?
N2 C1 1.320(4) . ?
N3 C16 1.360(4) . ?
N3 N4 1.378(4) . ?
N3 C17 1.457(4) . ?
N4 C10 1.331(4) . ?
C1 C2 1.408(4) . ?
C1 H1 0.9500 . ?
C2 C7 1.397(5) . ?
C2 C3 1.407(5) . ?
C3 C4 1.362(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.372(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.410(4) . ?
C6 H6 0.9500 . ?
C8 C9 1.511(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.409(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.406(5) . ?
C11 C16 1.404(4) . ?
C12 C13 1.368(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.420(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.371(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(4) . ?
C15 H15 0.9500 . ?
C17 C18 1.523(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N5 C27 1.515(4) . ?
N5 C19 1.517(4) . ?
N5 C31 1.517(4) . ?
N5 C23 1.520(4) . ?
C19 C20 1.512(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.526(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.511(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.517(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.521(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.526(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.514(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.520(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.522(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.509(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.526(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.502(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O1 C36 1.215(4) . ?
C35 C36 1.486(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.484(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39X 1.433(18) . ?
C38 C39 1.504(8) . ?
C38 H38A 0.9599 . ?
C38 H38B 0.9542 . ?
C38 H38C 0.9615 . ?
C38 H38D 0.9600 . ?
C38 H38E 0.9600 . ?
C38 H38F 0.9600 . ?
C40 C39 1.471(9) . ?
C40 C39X 1.567(16) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9599 . ?
C40 H40C 0.9600 . ?
C40 H40D 0.9599 . ?
C40 H40E 0.9599 . ?
C40 H40F 0.9600 . ?
O2 C39 1.225(8) . ?
O2X C39X 1.206(17) . ?

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 N4 179.28(11) . . ?
N2 Ru1 Cl3 91.20(8) . . ?
N4 Ru1 Cl3 88.16(8) . . ?
N2 Ru1 Cl1 88.63(8) . . ?
N4 Ru1 Cl1 92.02(8) . . ?
Cl3 Ru1 Cl1 179.28(3) . . ?
N2 Ru1 Cl4 92.82(8) . . ?
N4 Ru1 Cl4 86.90(8) . . ?
Cl3 Ru1 Cl4 93.22(3) . . ?
Cl1 Ru1 Cl4 87.49(3) . . ?
N2 Ru1 Cl2 87.49(8) . . ?
N4 Ru1 Cl2 92.80(8) . . ?
Cl3 Ru1 Cl2 87.34(3) . . ?
Cl1 Ru1 Cl2 91.95(3) . . ?
Cl4 Ru1 Cl2 179.36(3) . . ?
C7 N1 N2 108.9(3) . . ?
C7 N1 C8 125.0(3) . . ?
N2 N1 C8 126.0(3) . . ?
C1 N2 N1 107.0(3) . . ?
C1 N2 Ru1 122.9(2) . . ?
N1 N2 Ru1 129.8(2) . . ?
C16 N3 N4 109.3(3) . . ?
C16 N3 C17 125.3(3) . . ?
N4 N3 C17 125.3(3) . . ?
C10 N4 N3 107.5(3) . . ?
C10 N4 Ru1 121.7(2) . . ?
N3 N4 Ru1 130.7(2) . . ?
N2 C1 C2 111.3(3) . . ?
N2 C1 H1 124.4 . . ?
C2 C1 H1 124.4 . . ?
C7 C2 C3 120.0(3) . . ?
C7 C2 C1 104.3(3) . . ?
C3 C2 C1 135.6(3) . . ?
C4 C3 C2 118.0(3) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C3 C4 C5 121.3(3) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 122.5(3) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C7 115.9(3) . . ?
C5 C6 H6 122.1 . . ?
C7 C6 H6 122.1 . . ?
N1 C7 C2 108.5(3) . . ?
N1 C7 C6 129.3(3) . . ?
C2 C7 C6 122.2(3) . . ?
N1 C8 C9 113.3(3) . . ?
N1 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 C11 110.4(3) . . ?
N4 C10 H10 124.8 . . ?
C11 C10 H10 124.8 . . ?
C12 C11 C16 120.6(3) . . ?
C12 C11 C10 134.6(3) . . ?
C16 C11 C10 104.8(3) . . ?
C13 C12 C11 117.4(3) . . ?
C13 C12 H12 121.3 . . ?
C11 C12 H12 121.3 . . ?
C12 C13 C14 121.4(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 121.8(3) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 116.9(3) . . ?
C14 C15 H15 121.5 . . ?
C16 C15 H15 121.5 . . ?
N3 C16 C15 130.2(3) . . ?
N3 C16 C11 108.0(3) . . ?
C15 C16 C11 121.8(3) . . ?
N3 C17 C18 112.7(3) . . ?
N3 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
N3 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C27 N5 C19 111.6(2) . . ?
C27 N5 C31 106.5(3) . . ?
C19 N5 C31 110.5(2) . . ?
C27 N5 C23 110.9(2) . . ?
C19 N5 C23 106.3(2) . . ?
C31 N5 C23 111.1(2) . . ?
C20 C19 N5 116.0(3) . . ?
C20 C19 H19A 108.3 . . ?
N5 C19 H19A 108.3 . . ?
C20 C19 H19B 108.3 . . ?
N5 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C19 C20 C21 108.9(3) . . ?
C19 C20 H20A 109.9 . . ?
C21 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C22 C21 C20 112.5(3) . . ?
C22 C21 H21A 109.1 . . ?
C20 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N5 115.7(3) . . ?
C24 C23 H23A 108.4 . . ?
N5 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
N5 C23 H23B 108.4 . . ?
H23A C23 H23B 107.4 . . ?
C23 C24 C25 109.5(3) . . ?
C23 C24 H24A 109.8 . . ?
C25 C24 H24A 109.8 . . ?
C23 C24 H24B 109.8 . . ?
C25 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
C24 C25 C26 111.9(3) . . ?
C24 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C27 C28 115.9(3) . . ?
N5 C27 H27A 108.3 . . ?
C28 C27 H27A 108.3 . . ?
N5 C27 H27B 108.3 . . ?
C28 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C27 C28 C29 110.1(3) . . ?
C27 C28 H28A 109.6 . . ?
C29 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
C29 C28 H28B 109.6 . . ?
H28A C28 H28B 108.2 . . ?
C28 C29 C30 112.3(3) . . ?
C28 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N5 115.5(3) . . ?
C32 C31 H31A 108.4 . . ?
N5 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
N5 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
C31 C32 C33 108.5(3) . . ?
C31 C32 H32A 110.0 . . ?
C33 C32 H32A 110.0 . . ?
C31 C32 H32B 110.0 . . ?
C33 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
C34 C33 C32 111.6(3) . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O1 C36 C37 121.2(4) . . ?
O1 C36 C35 121.7(4) . . ?
C37 C36 C35 117.1(4) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39X C38 C39 59.9(6) . . ?
C39X C38 H38A 150.7 . . ?
C39 C38 H38A 108.5 . . ?
C39X C38 H38B 101.2 . . ?
C39 C38 H38B 112.6 . . ?
H38A C38 H38B 108.0 . . ?
C39X C38 H38C 59.1 . . ?
C39 C38 H38C 109.9 . . ?
H38A C38 H38C 107.9 . . ?
H38B C38 H38C 109.9 . . ?
C39X C38 H38D 108.2 . . ?
C39 C38 H38D 150.2 . . ?
H38A C38 H38D 67.7 . . ?
H38B C38 H38D 96.0 . . ?
H38C C38 H38D 49.5 . . ?
C39X C38 H38E 111.0 . . ?
C39 C38 H38E 58.7 . . ?
H38A C38 H38E 49.9 . . ?
H38B C38 H38E 128.8 . . ?
H38C C38 H38E 120.6 . . ?
H38D C38 H38E 109.5 . . ?
C39X C38 H38F 109.2 . . ?
C39 C38 H38F 100.3 . . ?
H38A C38 H38F 99.1 . . ?
H38B C38 H38F 19.8 . . ?
H38C C38 H38F 129.6 . . ?
H38D C38 H38F 109.5 . . ?
H38E C38 H38F 109.5 . . ?
C39 C40 C39X 57.7(7) . . ?
C39 C40 H40A 108.8 . . ?
C39X C40 H40A 152.3 . . ?
C39 C40 H40B 109.0 . . ?
C39X C40 H40B 60.6 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 110.6 . . ?
C39X C40 H40C 98.2 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C40 H40D 149.1 . . ?
C39X C40 H40D 109.1 . . ?
H40A C40 H40D 69.2 . . ?
H40B C40 H40D 48.8 . . ?
H40C C40 H40D 98.4 . . ?
C39 C40 H40E 101.4 . . ?
C39X C40 H40E 108.5 . . ?
H40A C40 H40E 97.6 . . ?
H40B C40 H40E 129.1 . . ?
H40C C40 H40E 19.7 . . ?
H40D C40 H40E 109.5 . . ?
C39 C40 H40F 59.6 . . ?
C39X C40 H40F 110.8 . . ?
H40A C40 H40F 49.3 . . ?
H40B C40 H40F 121.0 . . ?
H40C C40 H40F 129.1 . . ?
H40D C40 H40F 109.5 . . ?
H40E C40 H40F 109.5 . . ?
O2 C39 C40 123.8(6) . . ?
O2 C39 C38 121.2(6) . . ?
C40 C39 C38 115.0(6) . . ?
O2 C39 H38E 82.0 . . ?
C40 C39 H38E 154.1 . . ?
C38 C39 H38E 39.2 . . ?
O2 C39 H40F 83.8 . . ?
C40 C39 H40F 40.0 . . ?
C38 C39 H40F 155.0 . . ?
H38E C39 H40F 165.6 . . ?
O2X C39X C38 128.8(13) . . ?
O2X C39X C40 117.8(13) . . ?
C38 C39X C40 113.5(11) . . ?
O2X C39X H38C 87.8 . . ?
C38 C39X H38C 41.3 . . ?
C40 C39X H38C 154.0 . . ?
O2X C39X H40B 80.7 . . ?
C38 C39X H40B 150.3 . . ?
C40 C39X H40B 37.3 . . ?
H38C C39X H40B 165.0 . . ?

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
C7 N1 N2 C1 1.0(3) . . . . ?
C8 N1 N2 C1 -174.5(3) . . . . ?
C7 N1 N2 Ru1 -172.3(2) . . . . ?
C8 N1 N2 Ru1 12.2(5) . . . . ?
N4 Ru1 N2 C1 162(9) . . . . ?
Cl3 Ru1 N2 C1 135.2(3) . . . . ?
Cl1 Ru1 N2 C1 -44.1(3) . . . . ?
Cl4 Ru1 N2 C1 -131.6(3) . . . . ?
Cl2 Ru1 N2 C1 47.9(3) . . . . ?
N4 Ru1 N2 N1 -26(9) . . . . ?
Cl3 Ru1 N2 N1 -52.5(3) . . . . ?
Cl1 Ru1 N2 N1 128.2(3) . . . . ?
Cl4 Ru1 N2 N1 40.8(3) . . . . ?
Cl2 Ru1 N2 N1 -139.8(3) . . . . ?
C16 N3 N4 C10 -0.9(4) . . . . ?
C17 N3 N4 C10 177.2(3) . . . . ?
C16 N3 N4 Ru1 174.4(2) . . . . ?
C17 N3 N4 Ru1 -7.6(5) . . . . ?
N2 Ru1 N4 C10 18(9) . . . . ?
Cl3 Ru1 N4 C10 44.2(3) . . . . ?
Cl1 Ru1 N4 C10 -136.5(3) . . . . ?
Cl4 Ru1 N4 C10 -49.1(3) . . . . ?
Cl2 Ru1 N4 C10 131.4(3) . . . . ?
N2 Ru1 N4 N3 -157(9) . . . . ?
Cl3 Ru1 N4 N3 -130.5(3) . . . . ?
Cl1 Ru1 N4 N3 48.8(3) . . . . ?
Cl4 Ru1 N4 N3 136.2(3) . . . . ?
Cl2 Ru1 N4 N3 -43.2(3) . . . . ?
N1 N2 C1 C2 -0.6(4) . . . . ?
Ru1 N2 C1 C2 173.3(2) . . . . ?
N2 C1 C2 C7 -0.1(4) . . . . ?
N2 C1 C2 C3 -176.8(4) . . . . ?
C7 C2 C3 C4 -1.3(5) . . . . ?
C1 C2 C3 C4 175.0(4) . . . . ?
C2 C3 C4 C5 1.7(5) . . . . ?
C3 C4 C5 C6 -1.2(6) . . . . ?
C4 C5 C6 C7 0.3(5) . . . . ?
N2 N1 C7 C2 -1.1(4) . . . . ?
C8 N1 C7 C2 174.5(3) . . . . ?
N2 N1 C7 C6 176.3(3) . . . . ?
C8 N1 C7 C6 -8.1(6) . . . . ?
C3 C2 C7 N1 178.0(3) . . . . ?
C1 C2 C7 N1 0.7(4) . . . . ?
C3 C2 C7 C6 0.4(5) . . . . ?
C1 C2 C7 C6 -176.9(3) . . . . ?
C5 C6 C7 N1 -177.0(3) . . . . ?
C5 C6 C7 C2 0.1(5) . . . . ?
C7 N1 C8 C9 -70.2(4) . . . . ?
N2 N1 C8 C9 104.7(4) . . . . ?
N3 N4 C10 C11 1.1(4) . . . . ?
Ru1 N4 C10 C11 -174.7(2) . . . . ?
N4 C10 C11 C12 177.2(4) . . . . ?
N4 C10 C11 C16 -0.9(4) . . . . ?
C16 C11 C12 C13 0.9(5) . . . . ?
C10 C11 C12 C13 -176.9(4) . . . . ?
C11 C12 C13 C14 -1.9(5) . . . . ?
C12 C13 C14 C15 1.3(6) . . . . ?
C13 C14 C15 C16 0.3(6) . . . . ?
N4 N3 C16 C15 -178.3(4) . . . . ?
C17 N3 C16 C15 3.6(6) . . . . ?
N4 N3 C16 C11 0.3(4) . . . . ?
C17 N3 C16 C11 -177.7(3) . . . . ?
C14 C15 C16 N3 177.2(4) . . . . ?
C14 C15 C16 C11 -1.4(5) . . . . ?
C12 C11 C16 N3 -178.1(3) . . . . ?
C10 C11 C16 N3 0.3(4) . . . . ?
C12 C11 C16 C15 0.8(5) . . . . ?
C10 C11 C16 C15 179.1(3) . . . . ?
C16 N3 C17 C18 69.6(4) . . . . ?
N4 N3 C17 C18 -108.1(4) . . . . ?
C27 N5 C19 C20 -61.9(3) . . . . ?
C31 N5 C19 C20 56.5(4) . . . . ?
C23 N5 C19 C20 177.1(3) . . . . ?
N5 C19 C20 C21 -178.8(3) . . . . ?
C19 C20 C21 C22 177.8(3) . . . . ?
C27 N5 C23 C24 58.7(3) . . . . ?
C19 N5 C23 C24 -179.8(3) . . . . ?
C31 N5 C23 C24 -59.5(3) . . . . ?
N5 C23 C24 C25 179.6(3) . . . . ?
C23 C24 C25 C26 -178.4(3) . . . . ?
C19 N5 C27 C28 -58.6(3) . . . . ?
C31 N5 C27 C28 -179.3(3) . . . . ?
C23 N5 C27 C28 59.7(4) . . . . ?
N5 C27 C28 C29 178.6(3) . . . . ?
C27 C28 C29 C30 -175.9(3) . . . . ?
C27 N5 C31 C32 176.1(3) . . . . ?
C19 N5 C31 C32 54.7(4) . . . . ?
C23 N5 C31 C32 -63.1(4) . . . . ?
N5 C31 C32 C33 178.7(3) . . . . ?
C31 C32 C33 C34 177.0(3) . . . . ?
C39X C40 C39 O2 151.3(5) . . . . ?
C39X C40 C39 C38 -28.7(5) . . . . ?
C39X C38 C39 O2 -149.1(4) . . . . ?
C39X C38 C39 C40 30.9(4) . . . . ?
C39 C38 C39X O2X 151.6(3) . . . . ?
C39 C38 C39X C40 -28.4(3) . . . . ?
C39 C40 C39X O2X -150.1(4) . . . . ?
C39 C40 C39X C38 29.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        30.23
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.827
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.116
_database_code_depnum_ccdc_archive 'CCDC 1006145'
