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

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

data_k09mkw29
_database_code_depnum_ccdc_archive 'CCDC 1462891'
_audit_update_record             
;
2016-03-09 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;
_audit_creation_date             2016-03-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C14 H24.5 N4 O Ru0.5 S0.5), 2(C16 H6 B0.5 F12)'
_chemical_formula_sum            'C60 H61 B F24 N8 O2 Ru S'
_chemical_formula_weight         1526.10
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
B B 0.0013 0.0007 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   25.9750(2)
_cell_length_b                   19.3490(2)
_cell_length_c                   18.3470(2)
_cell_angle_alpha                90
_cell_angle_beta                 134.0640(10)
_cell_angle_gamma                90
_cell_volume                     6625.89(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    37172
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.384
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.837
# Absorption correction
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3096
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            63241
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         3.522
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                12361
_reflns_number_total             15127
_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       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV 1997-2004)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski, Minor 1997)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Flack x determined using 5105 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.039(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     904
_refine_ls_number_reflns         15127
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.036
_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)+(0.0459P)²+0.9629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0888
_refine_special_details          
;
The asymmetric unit consists of 2 independent cation halves 
and 2 independent anion halves. Ru1, Ru2, B1, B2, H1, H2, S1 
and S2 are all located on crystallographic 2-fold rotation 
axes which serve to generate the remainder of each species present.

Ru1, S1 and O2 are disordered with Ru1a, S1A and O1A in a 
90:10 ratio. Ru1 and Ru1a restrained to having similar ADPs.

Hydrides H1 and H2 were located and refined at a distance 
of 1.6 Å from Ru1 and Ru2 respectively. No attempt was 
made to partition H1 over 2 sites. 
;

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.5000 0.54295(2) 1.0000 0.01640(12) Uani 0.9 2 d DS T P A 1
Ru2 Ru 0.0000 0.30214(2) 0.5000 0.02008(12) Uani 1 2 d DS T P B 1
Ru1A Ru 0.5000 0.5752(3) 1.0000 0.01640(12) Uani 0.1 2 d S T P A 2
S1 S 0.5000 0.43052(8) 1.0000 0.0167(3) Uani 0.9 2 d S T P A 1
S2 S 0.0000 0.18911(7) 0.5000 0.0242(3) Uani 1 2 d S T P B 1
S1A S 0.5000 0.6884(10) 1.0000 0.043(4) Uiso 0.1 2 d S T P A 2
F1 F 0.24163(15) 0.77270(19) 0.9059(2) 0.0565(9) Uani 1 1 d . . . . .
F2 F 0.17359(18) 0.83812(17) 0.9008(2) 0.0549(9) Uani 1 1 d . . . . .
F3 F 0.19447(17) 0.73632(17) 0.9588(2) 0.0575(9) Uani 1 1 d . . . . .
F4 F 0.00454(18) 0.57216(16) 0.7264(3) 0.0590(9) Uani 1 1 d . . . . .
F5 F 0.0157(2) 0.54875(16) 0.6249(4) 0.0825(13) Uani 1 1 d . . . . .
F6 F -0.07820(15) 0.59883(15) 0.5718(2) 0.0506(8) Uani 1 1 d . . . . .
F7 F 0.17427(19) 1.01207(19) 0.7602(3) 0.0692(11) Uani 1 1 d . . . . .
F8 F 0.24073(15) 1.04246(17) 0.7375(2) 0.0483(7) Uani 1 1 d . . . . .
F9 F 0.1341(2) 1.07922(18) 0.6376(3) 0.115(2) Uani 1 1 d . . . . .
F10 F 0.2537(2) 0.8957(2) 0.5400(3) 0.0868(14) Uani 1 1 d . . . . .
F11 F 0.2126(3) 0.7956(2) 0.5165(4) 0.0972(14) Uani 1 1 d . . . . .
F12 F 0.1521(2) 0.8669(3) 0.3978(3) 0.1008(17) Uani 1 1 d . . . . .
F13 F 0.1602(2) 0.34909(17) 0.2335(3) 0.0604(10) Uani 1 1 d . . . . .
F14 F 0.2179(3) 0.3160(2) 0.1979(4) 0.0986(17) Uani 1 1 d . . . . .
F15 F 0.1069(3) 0.29426(18) 0.0965(3) 0.1067(17) Uani 1 1 d . . . . .
F16 F 0.2429(2) 0.4722(2) 0.0202(3) 0.0796(12) Uani 1 1 d . . . . .
F17 F 0.1426(2) 0.5095(2) -0.1175(3) 0.0736(11) Uani 1 1 d . . . . .
F18 F 0.2105(2) 0.57542(18) 0.0088(3) 0.0679(10) Uani 1 1 d . . . . .
F19 F 0.24592(15) 0.59289(17) 0.4014(2) 0.0465(7) Uani 1 1 d . . . . .
F20 F 0.17690(16) 0.53293(16) 0.4013(2) 0.0513(8) Uani 1 1 d . . . . .
F21 F 0.20731(16) 0.63449(16) 0.4640(2) 0.0506(8) Uani 1 1 d . . . . .
F22 F -0.06448(14) 0.78610(14) 0.0832(2) 0.0444(7) Uani 1 1 d . . . . .
F23 F 0.03941(15) 0.83198(13) 0.1707(2) 0.0394(6) Uani 1 1 d . . . . .
F24 F 0.00881(15) 0.79327(15) 0.2454(2) 0.0405(6) Uani 1 1 d . . . . .
O1 O 0.43608(15) 0.38881(15) 0.9485(2) 0.0234(7) Uani 0.9 1 d . . . A 1
O2 O -0.00812(17) 0.14770(16) 0.5575(2) 0.0355(7) Uani 1 1 d . . . B 1
O1A O 0.497(2) 0.731(2) 1.059(3) 0.059(10) Uiso 0.1 1 d . . . A 2
N1 N 0.34192(18) 0.59050(18) 0.8830(3) 0.0236(8) Uani 1 1 d . . . . .
N2 N 0.34033(17) 0.51670(17) 0.7949(2) 0.0217(7) Uani 1 1 d . . . . .
N3 N 0.45053(18) 0.60776(17) 0.8018(2) 0.0239(7) Uani 1 1 d . . . . .
N4 N 0.52428(17) 0.52553(17) 0.8542(2) 0.0231(8) Uani 1 1 d . . . . .
N5 N -0.03398(17) 0.35236(17) 0.6265(2) 0.0221(8) Uani 1 1 d . . . . .
N6 N 0.04747(18) 0.27505(18) 0.7103(2) 0.0249(7) Uani 1 1 d . . . . .
N7 N 0.14886(17) 0.36187(17) 0.6974(2) 0.0214(7) Uani 1 1 d . . . . .
N8 N 0.16655(17) 0.28226(18) 0.6360(2) 0.0240(8) Uani 1 1 d . . . . .
C1 C 0.3868(2) 0.5494(2) 0.8867(3) 0.0209(9) Uani 1 1 d . . . . .
C2 C 0.2699(2) 0.5366(2) 0.7375(3) 0.0256(9) Uani 1 1 d . . . . .
C3 C 0.2704(2) 0.5829(2) 0.7922(3) 0.0285(9) Uani 1 1 d . . . . .
C4 C 0.3576(2) 0.4675(2) 0.7546(3) 0.0306(10) Uani 1 1 d . . . . .
H4A H 0.4097 0.4617 0.8030 0.046 Uiso 1 1 calc GR . . . .
H4B H 0.3396 0.4847 0.6901 0.046 Uiso 1 1 calc GR . . . .
H4C H 0.3352 0.4228 0.7435 0.046 Uiso 1 1 calc GR . . . .
C5 C 0.2087(2) 0.5069(3) 0.6352(3) 0.0395(11) Uani 1 1 d . . . . .
H5A H 0.1636 0.5266 0.6089 0.059 Uiso 1 1 calc GR . . . .
H5B H 0.2079 0.4566 0.6408 0.059 Uiso 1 1 calc GR . . . .
H5C H 0.2143 0.5180 0.5890 0.059 Uiso 1 1 calc GR . . . .
C6 C 0.2111(2) 0.6210(3) 0.7707(4) 0.0441(13) Uani 1 1 d . . . . .
H6A H 0.1650 0.6061 0.7051 0.066 Uiso 1 1 calc GR . . . .
H6B H 0.2171 0.6708 0.7687 0.066 Uiso 1 1 calc GR . . . .
H6C H 0.2122 0.6113 0.8242 0.066 Uiso 1 1 calc GR . . . .
C7 C 0.3642(3) 0.6402(2) 0.9601(3) 0.0327(10) Uani 1 1 d . . . . .
H7A H 0.3593 0.6194 1.0038 0.049 Uiso 1 1 calc GR . . . .
H7B H 0.3339 0.6815 0.9272 0.049 Uiso 1 1 calc GR . . . .
H7C H 0.4143 0.6532 1.0012 0.049 Uiso 1 1 calc GR . . . .
C8 C 0.4935(2) 0.5611(2) 0.8794(3) 0.0212(9) Uani 1 1 d . . . . .
C9 C 0.4536(2) 0.5996(2) 0.7301(3) 0.0279(9) Uani 1 1 d . . . . .
C10 C 0.4999(2) 0.5475(2) 0.7621(3) 0.0280(9) Uani 1 1 d . . . . .
C11 C 0.4076(3) 0.6622(2) 0.7934(4) 0.0372(11) Uani 1 1 d . . . . .
H11A H 0.3569 0.6491 0.7421 0.056 Uiso 1 1 calc GR . . . .
H11B H 0.4145 0.7055 0.7734 0.056 Uiso 1 1 calc GR . . . .
H11C H 0.4227 0.6683 0.8590 0.056 Uiso 1 1 calc GR . . . .
C12 C 0.4108(3) 0.6433(3) 0.6370(3) 0.0423(12) Uani 1 1 d . . . . .
H12A H 0.4193 0.6282 0.5951 0.063 Uiso 1 1 calc GR . . . .
H12B H 0.4252 0.6918 0.6565 0.063 Uiso 1 1 calc GR . . . .
H12C H 0.3598 0.6387 0.5983 0.063 Uiso 1 1 calc GR . . . .
C13 C 0.5227(3) 0.5142(3) 0.7147(4) 0.0491(13) Uani 1 1 d . . . . .
H13A H 0.5005 0.5384 0.6517 0.074 Uiso 1 1 calc GR . . . .
H13B H 0.5076 0.4657 0.6996 0.074 Uiso 1 1 calc GR . . . .
H13C H 0.5750 0.5167 0.7617 0.074 Uiso 1 1 calc GR . . . .
C14 C 0.5784(2) 0.4717(2) 0.9152(3) 0.0310(10) Uani 1 1 d . . . . .
H14A H 0.5935 0.4687 0.9811 0.046 Uiso 1 1 calc GR . . . .
H14B H 0.6199 0.4829 0.9255 0.046 Uiso 1 1 calc GR . . . .
H14C H 0.5583 0.4272 0.8801 0.046 Uiso 1 1 calc GR . . . .
C15 C 0.0037(2) 0.3084(2) 0.6190(3) 0.0209(8) Uani 1 1 d . . . . .
C16 C -0.0134(2) 0.3464(2) 0.7199(3) 0.0280(9) Uani 1 1 d . . . . .
C17 C 0.0371(2) 0.2973(3) 0.7715(3) 0.0277(9) Uani 1 1 d . . . . .
C18 C -0.0871(2) 0.4025(2) 0.5507(3) 0.0283(9) Uani 1 1 d . . . . .
H18A H -0.0781 0.4152 0.5087 0.042 Uiso 1 1 calc GR . . . .
H18B H -0.0840 0.4438 0.5845 0.042 Uiso 1 1 calc GR . . . .
H18C H -0.1351 0.3823 0.5078 0.042 Uiso 1 1 calc GR . . . .
C19 C -0.0443(3) 0.3902(3) 0.7483(4) 0.0417(12) Uani 1 1 d . . . . .
H19A H -0.0232 0.3771 0.8160 0.063 Uiso 1 1 calc GR . . . .
H19B H -0.0963 0.3834 0.6989 0.063 Uiso 1 1 calc GR . . . .
H19C H -0.0338 0.4389 0.7486 0.063 Uiso 1 1 calc GR . . . .
C20 C 0.0774(3) 0.2681(3) 0.8741(3) 0.0436(12) Uani 1 1 d . . . . .
H20A H 0.1282 0.2802 0.9196 0.065 Uiso 1 1 calc GR . . . .
H20B H 0.0723 0.2177 0.8694 0.065 Uiso 1 1 calc GR . . . .
H20C H 0.0584 0.2872 0.9009 0.065 Uiso 1 1 calc GR . . . .
C21 C 0.1035(2) 0.2242(2) 0.7486(3) 0.0308(10) Uani 1 1 d . . . . .
H21A H 0.1103 0.2218 0.7024 0.046 Uiso 1 1 calc GR . . . .
H21B H 0.0891 0.1788 0.7528 0.046 Uiso 1 1 calc GR . . . .
H21C H 0.1485 0.2382 0.8161 0.046 Uiso 1 1 calc GR . . . .
C22 C 0.1127(2) 0.31765(19) 0.6164(3) 0.0199(9) Uani 1 1 d . . . . .
C23 C 0.2227(2) 0.3511(2) 0.7670(3) 0.0240(9) Uani 1 1 d . . . . .
C24 C 0.2342(2) 0.3017(3) 0.7288(3) 0.0268(9) Uani 1 1 d . . . . .
C25 C 0.1175(2) 0.4162(2) 0.7117(3) 0.0259(9) Uani 1 1 d . . . . .
H25A H 0.0691 0.4268 0.6465 0.039 Uiso 1 1 calc GR . . . .
H25B H 0.1473 0.4578 0.7383 0.039 Uiso 1 1 calc GR . . . .
H25C H 0.1149 0.4004 0.7598 0.039 Uiso 1 1 calc GR . . . .
C26 C 0.2737(2) 0.3896(2) 0.8653(3) 0.0296(9) Uani 1 1 d . . . . .
H26A H 0.3228 0.3739 0.9039 0.044 Uiso 1 1 calc GR . . . .
H26B H 0.2618 0.3808 0.9047 0.044 Uiso 1 1 calc GR . . . .
H26C H 0.2701 0.4392 0.8518 0.044 Uiso 1 1 calc GR . . . .
C27 C 0.3019(2) 0.2688(3) 0.7689(4) 0.0429(12) Uani 1 1 d . . . . .
H27A H 0.3431 0.2900 0.8338 0.064 Uiso 1 1 calc GR . . . .
H27B H 0.3062 0.2756 0.7203 0.064 Uiso 1 1 calc GR . . . .
H27C H 0.3009 0.2192 0.7787 0.064 Uiso 1 1 calc GR . . . .
C28 C 0.1578(2) 0.2319(2) 0.5695(3) 0.0343(11) Uani 1 1 d . . . . .
H28A H 0.1069 0.2281 0.5067 0.052 Uiso 1 1 calc GR . . . .
H28B H 0.1754 0.1868 0.6034 0.052 Uiso 1 1 calc GR . . . .
H28C H 0.1850 0.2466 0.5534 0.052 Uiso 1 1 calc GR . . . .
C29 C 0.0344(2) 0.7686(2) 0.5987(3) 0.0234(9) Uani 1 1 d . . . . .
C30 C 0.0933(2) 0.7877(2) 0.6991(3) 0.0239(9) Uani 1 1 d . . . . .
H30 H 0.1171 0.8299 0.7117 0.029 Uiso 1 1 calc R . . . .
C31 C 0.1185(2) 0.7477(2) 0.7813(3) 0.0246(9) Uani 1 1 d . . . . .
C32 C 0.0857(2) 0.6857(2) 0.7670(3) 0.0261(9) Uani 1 1 d . . . . .
H32 H 0.1027 0.6583 0.8232 0.031 Uiso 1 1 calc R . . . .
C33 C 0.0275(2) 0.6650(2) 0.6688(3) 0.0262(9) Uani 1 1 d . . . . .
C34 C 0.0023(2) 0.7061(2) 0.5873(3) 0.0262(9) Uani 1 1 d . . . . .
H34 H -0.0387 0.6910 0.5207 0.031 Uiso 1 1 calc R . . . .
C35 C 0.1815(2) 0.7729(2) 0.8864(3) 0.0308(10) Uani 1 1 d . . . . .
C36 C -0.0073(3) 0.5968(2) 0.6478(4) 0.0348(11) Uani 1 1 d . . . . .
C37 C 0.0640(2) 0.8657(2) 0.5277(3) 0.0258(9) Uani 1 1 d . . . . .
C38 C 0.0895(2) 0.9252(2) 0.5879(3) 0.0280(10) Uani 1 1 d . . . . .
H38 H 0.0658 0.9406 0.6074 0.034 Uiso 1 1 calc R . . . .
C39 C 0.1480(2) 0.9627(2) 0.6203(3) 0.0296(10) Uani 1 1 d . . . . .
C40 C 0.1833(3) 0.9423(2) 0.5917(3) 0.0337(11) Uani 1 1 d . . . . .
H40 H 0.2236 0.9674 0.6138 0.040 Uiso 1 1 calc R . . . .
C41 C 0.1584(3) 0.8849(3) 0.5305(3) 0.0342(11) Uani 1 1 d . . . . .
C42 C 0.1002(2) 0.8479(2) 0.4993(3) 0.0307(10) Uani 1 1 d . . . . .
H42 H 0.0842 0.8088 0.4569 0.037 Uiso 1 1 calc R . . . .
C43 C 0.1733(3) 1.0237(2) 0.6868(4) 0.0411(12) Uani 1 1 d . . . . .
C44 C 0.1945(3) 0.8618(3) 0.4977(5) 0.0507(15) Uani 1 1 d . . . . .
C45 C 0.0617(2) 0.5127(2) 0.0230(3) 0.0234(9) Uani 1 1 d . . . . .
C46 C 0.0839(2) 0.4506(2) 0.0778(3) 0.0267(9) Uani 1 1 d . . . . .
H46 H 0.0614 0.4368 0.0997 0.032 Uiso 1 1 calc R . . . .
C47 C 0.1374(3) 0.4086(2) 0.1014(3) 0.0298(10) Uani 1 1 d . . . . .
C48 C 0.1716(3) 0.4274(2) 0.0708(3) 0.0302(10) Uani 1 1 d . . . . .
H48 H 0.2079 0.3990 0.0863 0.036 Uiso 1 1 calc R . . . .
C49 C 0.1514(2) 0.4887(2) 0.0171(3) 0.0299(10) Uani 1 1 d . . . . .
C50 C 0.0976(2) 0.5300(2) -0.0064(3) 0.0266(9) Uani 1 1 d . . . . .
H50 H 0.0847 0.5714 -0.0436 0.032 Uiso 1 1 calc R . . . .
C51 C 0.1557(3) 0.3432(3) 0.1568(4) 0.0437(13) Uani 1 1 d . . . . .
C52 C 0.1867(3) 0.5104(3) -0.0172(4) 0.0380(12) Uani 1 1 d . . . . .
C53 C 0.0367(2) 0.6099(2) 0.1006(3) 0.0227(9) Uani 1 1 d . . . . .
C54 C 0.0969(2) 0.5878(2) 0.1991(3) 0.0246(9) Uani 1 1 d . . . . .
H54 H 0.1198 0.5459 0.2078 0.030 Uiso 1 1 calc R . . . .
C55 C 0.1243(2) 0.6252(2) 0.2848(3) 0.0250(9) Uani 1 1 d . . . . .
C56 C 0.0946(2) 0.6872(2) 0.2769(3) 0.0251(9) Uani 1 1 d . . . . .
H56 H 0.1139 0.7127 0.3356 0.030 Uiso 1 1 calc R . . . .
C57 C 0.0349(2) 0.7112(2) 0.1791(3) 0.0229(9) Uani 1 1 d . . . . .
C58 C 0.0070(2) 0.6731(2) 0.0940(3) 0.0244(9) Uani 1 1 d . . . . .
H58 H -0.0338 0.6904 0.0289 0.029 Uiso 1 1 calc R . . . .
C59 C 0.1875(3) 0.5972(2) 0.3871(4) 0.0325(11) Uani 1 1 d . . . . .
C60 C 0.0051(2) 0.7798(2) 0.1702(3) 0.0287(10) Uani 1 1 d . . . . .
B1 B 0.0000 0.8171(4) 0.5000 0.036(2) Uani 1 2 d S T P . .
B2 B 0.0000 0.5613(3) 0.0000 0.0104(12) Uani 1 2 d S T P . .
H1A H 0.5000 0.6256(4) 1.0000 0.038(19) Uiso 1 2 d DS T P . .
H H 0.0000 0.3848(4) 0.5000 0.016(14) Uiso 1 2 d DS T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 S1 2.1753(16) . ?
Ru1 C1 2.116(4) 2_657 ?
Ru1 C1 2.116(4) . ?
Ru1 C8 2.128(4) . ?
Ru1 C8 2.128(4) 2_657 ?
Ru1 H1A 1.599(7) . ?
Ru2 S2 2.1872(15) . ?
Ru2 C15 2.121(4) 2_556 ?
Ru2 C15 2.121(4) . ?
Ru2 C22 2.127(4) . ?
Ru2 C22 2.127(4) 2_556 ?
Ru2 H 1.598(7) . ?
Ru1A S1A 2.19(2) . ?
Ru1A C1 2.171(4) . ?
Ru1A C1 2.170(4) 2_657 ?
Ru1A C8 2.116(4) . ?
Ru1A C8 2.116(4) 2_657 ?
Ru1A H1A 0.976(9) . ?
S1 O1 1.455(3) 2_657 ?
S1 O1 1.455(3) . ?
S2 O2 1.452(3) . ?
S2 O2 1.452(3) 2_556 ?
S1A O1A 1.41(4) . ?
S1A O1A 1.41(4) 2_657 ?
S1A H1A 1.22(2) . ?
F1 C35 1.337(5) . ?
F2 C35 1.334(5) . ?
F3 C35 1.326(5) . ?
F4 C36 1.336(6) . ?
F5 C36 1.321(6) . ?
F6 C36 1.329(6) . ?
F7 C43 1.347(7) . ?
F8 C43 1.341(5) . ?
F9 C43 1.314(6) . ?
F10 C44 1.318(6) . ?
F11 C44 1.325(8) . ?
F12 C44 1.331(7) . ?
F13 C51 1.333(6) . ?
F14 C51 1.329(6) . ?
F15 C51 1.333(7) . ?
F16 C52 1.325(5) . ?
F17 C52 1.329(6) . ?
F18 C52 1.334(6) . ?
F19 C59 1.350(6) . ?
F20 C59 1.338(6) . ?
F21 C59 1.331(5) . ?
F22 C60 1.348(5) . ?
F23 C60 1.342(5) . ?
F24 C60 1.339(5) . ?
N1 C1 1.374(5) . ?
N1 C3 1.395(5) . ?
N1 C7 1.457(5) . ?
N2 C1 1.366(5) . ?
N2 C2 1.387(5) . ?
N2 C4 1.456(5) . ?
N3 C8 1.370(5) . ?
N3 C9 1.383(5) . ?
N3 C11 1.461(5) . ?
N4 C8 1.357(5) . ?
N4 C10 1.396(5) . ?
N4 C14 1.459(5) . ?
N5 C15 1.374(5) . ?
N5 C16 1.400(5) . ?
N5 C18 1.452(5) . ?
N6 C15 1.366(5) . ?
N6 C17 1.393(5) . ?
N6 C21 1.468(5) . ?
N7 C22 1.372(5) . ?
N7 C23 1.395(5) . ?
N7 C25 1.460(5) . ?
N8 C22 1.362(5) . ?
N8 C24 1.402(5) . ?
N8 C28 1.451(5) . ?
C2 C3 1.338(6) . ?
C2 C5 1.494(6) . ?
C3 C6 1.492(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 C10 1.350(6) . ?
C9 C12 1.492(6) . ?
C10 C13 1.497(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 C17 1.339(6) . ?
C16 C19 1.489(6) . ?
C17 C20 1.489(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C24 1.337(6) . ?
C23 C26 1.496(6) . ?
C24 C27 1.498(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.397(6) . ?
C29 C34 1.400(6) . ?
C29 B1 1.645(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(6) . ?
C31 C32 1.388(6) . ?
C31 C35 1.499(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.380(6) . ?
C33 C34 1.392(6) . ?
C33 C36 1.490(6) . ?
C34 H34 0.9500 . ?
C37 C38 1.403(6) . ?
C37 C42 1.398(6) . ?
C37 B1 1.652(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(6) . ?
C39 C40 1.395(7) . ?
C39 C43 1.482(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.379(7) . ?
C41 C42 1.386(6) . ?
C41 C44 1.494(7) . ?
C42 H42 0.9500 . ?
C45 C46 1.406(6) . ?
C45 C50 1.404(6) . ?
C45 B2 1.641(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.394(6) . ?
C47 C48 1.388(6) . ?
C47 C51 1.479(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.391(6) . ?
C49 C50 1.393(6) . ?
C49 C52 1.489(6) . ?
C50 H50 0.9500 . ?
C53 C54 1.401(6) . ?
C53 C58 1.405(6) . ?
C53 B2 1.659(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.396(6) . ?
C55 C56 1.376(6) . ?
C55 C59 1.492(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.404(6) . ?
C57 C58 1.390(6) . ?
C57 C60 1.488(6) . ?
C58 H58 0.9500 . ?
B1 C29 1.645(6) 2_556 ?
B1 C37 1.652(6) 2_556 ?
B2 C45 1.641(5) 2 ?
B2 C53 1.659(5) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ru1 H1A 180.0 . . ?
C1 Ru1 S1 93.38(11) . . ?
C1 Ru1 S1 93.38(11) 2_657 . ?
C1 Ru1 C1 173.2(2) 2_657 . ?
C1 Ru1 C8 85.27(15) 2_657 2_657 ?
C1 Ru1 C8 93.60(15) . 2_657 ?
C1 Ru1 C8 93.60(15) 2_657 . ?
C1 Ru1 C8 85.28(15) . . ?
C1 Ru1 H1A 86.62(11) . . ?
C1 Ru1 H1A 86.62(11) 2_657 . ?
C8 Ru1 S1 99.52(10) 2_657 . ?
C8 Ru1 S1 99.52(10) . . ?
C8 Ru1 C8 161.0(2) 2_657 . ?
C8 Ru1 H1A 80.48(10) 2_657 . ?
C8 Ru1 H1A 80.48(10) . . ?
S2 Ru2 H 180.0 . . ?
C15 Ru2 S2 93.26(11) . . ?
C15 Ru2 S2 93.26(11) 2_556 . ?
C15 Ru2 C15 173.5(2) 2_556 . ?
C15 Ru2 C22 85.00(15) 2_556 2_556 ?
C15 Ru2 C22 85.00(15) . . ?
C15 Ru2 C22 94.08(15) 2_556 . ?
C15 Ru2 C22 94.08(15) . 2_556 ?
C15 Ru2 H 86.74(11) . . ?
C15 Ru2 H 86.74(11) 2_556 . ?
C22 Ru2 S2 98.11(10) . . ?
C22 Ru2 S2 98.11(10) 2_556 . ?
C22 Ru2 C22 163.8(2) 2_556 . ?
C22 Ru2 H 81.89(10) 2_556 . ?
C22 Ru2 H 81.89(10) . . ?
S1A Ru1A H1A 0.000(4) . . ?
C1 Ru1A S1A 103.28(18) 2_657 . ?
C1 Ru1A S1A 103.28(18) . . ?
C1 Ru1A C1 153.4(4) 2_657 . ?
C1 Ru1A H1A 103.28(18) 2_657 . ?
C1 Ru1A H1A 103.28(18) . . ?
C8 Ru1A S1A 97.37(18) 2_657 . ?
C8 Ru1A S1A 97.37(18) . . ?
C8 Ru1A C1 84.23(15) . . ?
C8 Ru1A C1 84.22(15) 2_657 2_657 ?
C8 Ru1A C1 92.39(16) 2_657 . ?
C8 Ru1A C1 92.39(16) . 2_657 ?
C8 Ru1A C8 165.3(4) 2_657 . ?
C8 Ru1A H1A 97.37(18) 2_657 . ?
C8 Ru1A H1A 97.37(18) . . ?
O1 S1 Ru1 123.67(13) . . ?
O1 S1 Ru1 123.68(13) 2_657 . ?
O1 S1 O1 112.7(3) 2_657 . ?
O2 S2 Ru2 123.48(14) . . ?
O2 S2 Ru2 123.48(14) 2_556 . ?
O2 S2 O2 113.0(3) 2_556 . ?
Ru1A S1A H1A 0.000(1) . . ?
O1A S1A Ru1A 126.2(18) . . ?
O1A S1A Ru1A 126.2(18) 2_657 . ?
O1A S1A O1A 108(4) 2_657 . ?
O1A S1A H1A 126.2(18) 2_657 . ?
O1A S1A H1A 126.2(18) . . ?
C1 N1 C3 112.2(3) . . ?
C1 N1 C7 125.7(3) . . ?
C3 N1 C7 121.9(4) . . ?
C1 N2 C2 112.1(3) . . ?
C1 N2 C4 127.5(3) . . ?
C2 N2 C4 120.4(3) . . ?
C8 N3 C9 111.7(3) . . ?
C8 N3 C11 126.5(4) . . ?
C9 N3 C11 121.8(3) . . ?
C8 N4 C10 112.3(3) . . ?
C8 N4 C14 125.7(3) . . ?
C10 N4 C14 122.0(4) . . ?
C15 N5 C16 112.3(3) . . ?
C15 N5 C18 125.9(3) . . ?
C16 N5 C18 121.8(3) . . ?
C15 N6 C17 112.4(3) . . ?
C15 N6 C21 127.3(4) . . ?
C17 N6 C21 120.3(3) . . ?
C22 N7 C23 111.6(3) . . ?
C22 N7 C25 126.6(3) . . ?
C23 N7 C25 121.8(3) . . ?
C22 N8 C24 112.1(3) . . ?
C22 N8 C28 125.7(3) . . ?
C24 N8 C28 122.2(3) . . ?
N1 C1 Ru1 129.4(3) . . ?
N1 C1 Ru1A 116.9(3) . . ?
N2 C1 Ru1 128.1(3) . . ?
N2 C1 Ru1A 137.3(3) . . ?
N2 C1 N1 102.4(3) . . ?
N2 C2 C5 122.5(4) . . ?
C3 C2 N2 107.3(3) . . ?
C3 C2 C5 130.2(4) . . ?
N1 C3 C6 122.4(4) . . ?
C2 C3 N1 106.0(4) . . ?
C2 C3 C6 131.6(4) . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 Ru1 127.4(3) . . ?
N3 C8 Ru1A 114.6(3) . . ?
N4 C8 Ru1 129.1(3) . . ?
N4 C8 Ru1A 141.6(3) . . ?
N4 C8 N3 103.2(3) . . ?
N3 C9 C12 122.2(4) . . ?
C10 C9 N3 107.1(3) . . ?
C10 C9 C12 130.7(4) . . ?
N4 C10 C13 122.9(4) . . ?
C9 C10 N4 105.8(4) . . ?
C9 C10 C13 131.3(4) . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 Ru2 127.8(3) . . ?
N6 C15 Ru2 129.7(3) . . ?
N6 C15 N5 102.3(3) . . ?
N5 C16 C19 122.8(4) . . ?
C17 C16 N5 106.1(4) . . ?
C17 C16 C19 131.1(4) . . ?
N6 C17 C20 122.8(4) . . ?
C16 C17 N6 107.0(3) . . ?
C16 C17 C20 130.3(4) . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N7 C22 Ru2 127.1(3) . . ?
N8 C22 Ru2 129.6(3) . . ?
N8 C22 N7 102.9(3) . . ?
N7 C23 C26 122.1(4) . . ?
C24 C23 N7 107.0(3) . . ?
C24 C23 C26 130.9(4) . . ?
N8 C24 C27 122.3(4) . . ?
C23 C24 N8 106.3(3) . . ?
C23 C24 C27 131.4(4) . . ?
N7 C25 H25A 109.5 . . ?
N7 C25 H25B 109.5 . . ?
N7 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N8 C28 H28A 109.5 . . ?
N8 C28 H28B 109.5 . . ?
N8 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 114.7(4) . . ?
C30 C29 B1 124.0(4) . . ?
C34 C29 B1 121.1(4) . . ?
C29 C30 H30 118.6 . . ?
C31 C30 C29 122.8(4) . . ?
C31 C30 H30 118.6 . . ?
C30 C31 C35 118.9(4) . . ?
C32 C31 C30 120.9(4) . . ?
C32 C31 C35 120.2(4) . . ?
C31 C32 H32 121.0 . . ?
C33 C32 C31 117.9(4) . . ?
C33 C32 H32 121.0 . . ?
C32 C33 C34 120.5(4) . . ?
C32 C33 C36 120.7(4) . . ?
C34 C33 C36 118.7(4) . . ?
C29 C34 H34 118.4 . . ?
C33 C34 C29 123.2(4) . . ?
C33 C34 H34 118.4 . . ?
F1 C35 C31 111.8(4) . . ?
F2 C35 F1 105.2(4) . . ?
F2 C35 C31 112.5(4) . . ?
F3 C35 F1 107.1(4) . . ?
F3 C35 F2 105.8(4) . . ?
F3 C35 C31 113.8(4) . . ?
F4 C36 C33 113.2(4) . . ?
F5 C36 F4 106.0(4) . . ?
F5 C36 F6 106.9(4) . . ?
F5 C36 C33 112.3(4) . . ?
F6 C36 F4 104.6(4) . . ?
F6 C36 C33 113.2(4) . . ?
C38 C37 B1 122.2(4) . . ?
C42 C37 C38 115.0(4) . . ?
C42 C37 B1 122.6(4) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 C37 122.9(4) . . ?
C39 C38 H38 118.6 . . ?
C38 C39 C40 120.1(4) . . ?
C38 C39 C43 119.7(4) . . ?
C40 C39 C43 120.2(4) . . ?
C39 C40 H40 120.8 . . ?
C41 C40 C39 118.4(4) . . ?
C41 C40 H40 120.8 . . ?
C40 C41 C42 120.7(5) . . ?
C40 C41 C44 119.9(4) . . ?
C42 C41 C44 119.3(4) . . ?
C37 C42 H42 118.6 . . ?
C41 C42 C37 122.9(4) . . ?
C41 C42 H42 118.6 . . ?
F7 C43 C39 112.2(4) . . ?
F8 C43 F7 104.1(4) . . ?
F8 C43 C39 113.8(4) . . ?
F9 C43 F7 106.9(5) . . ?
F9 C43 F8 105.6(4) . . ?
F9 C43 C39 113.3(4) . . ?
F10 C44 F11 105.7(5) . . ?
F10 C44 F12 106.5(5) . . ?
F10 C44 C41 114.6(4) . . ?
F11 C44 F12 103.6(5) . . ?
F11 C44 C41 113.1(5) . . ?
F12 C44 C41 112.4(5) . . ?
C46 C45 B2 121.0(4) . . ?
C50 C45 C46 115.2(4) . . ?
C50 C45 B2 123.7(3) . . ?
C45 C46 H46 118.5 . . ?
C47 C46 C45 123.1(4) . . ?
C47 C46 H46 118.5 . . ?
C46 C47 C51 119.2(4) . . ?
C48 C47 C46 120.0(4) . . ?
C48 C47 C51 120.8(4) . . ?
C47 C48 H48 120.7 . . ?
C47 C48 C49 118.6(4) . . ?
C49 C48 H48 120.7 . . ?
C48 C49 C50 120.7(4) . . ?
C48 C49 C52 120.1(4) . . ?
C50 C49 C52 119.2(4) . . ?
C45 C50 H50 118.8 . . ?
C49 C50 C45 122.4(4) . . ?
C49 C50 H50 118.8 . . ?
F13 C51 C47 113.7(4) . . ?
F14 C51 F13 104.8(5) . . ?
F14 C51 F15 105.6(5) . . ?
F14 C51 C47 114.2(5) . . ?
F15 C51 F13 105.8(5) . . ?
F15 C51 C47 111.8(5) . . ?
F16 C52 F17 106.8(4) . . ?
F16 C52 F18 105.8(4) . . ?
F16 C52 C49 113.8(4) . . ?
F17 C52 F18 104.3(4) . . ?
F17 C52 C49 113.0(4) . . ?
F18 C52 C49 112.6(4) . . ?
C54 C53 C58 115.4(4) . . ?
C54 C53 B2 121.6(3) . . ?
C58 C53 B2 122.8(3) . . ?
C53 C54 H54 118.9 . . ?
C55 C54 C53 122.1(4) . . ?
C55 C54 H54 118.9 . . ?
C54 C55 C59 118.7(4) . . ?
C56 C55 C54 121.6(4) . . ?
C56 C55 C59 119.7(4) . . ?
C55 C56 H56 121.2 . . ?
C55 C56 C57 117.6(4) . . ?
C57 C56 H56 121.2 . . ?
C56 C57 C60 117.7(4) . . ?
C58 C57 C56 120.6(4) . . ?
C58 C57 C60 121.7(4) . . ?
C53 C58 H58 118.7 . . ?
C57 C58 C53 122.6(4) . . ?
C57 C58 H58 118.7 . . ?
F19 C59 C55 111.9(4) . . ?
F20 C59 F19 105.2(4) . . ?
F20 C59 C55 112.8(4) . . ?
F21 C59 F19 106.0(4) . . ?
F21 C59 F20 106.0(4) . . ?
F21 C59 C55 114.3(4) . . ?
F22 C60 C57 112.1(4) . . ?
F23 C60 F22 106.1(3) . . ?
F23 C60 C57 112.2(3) . . ?
F24 C60 F22 106.2(3) . . ?
F24 C60 F23 106.0(3) . . ?
F24 C60 C57 113.6(4) . . ?
C29 B1 C29 110.5(5) 2_556 . ?
C29 B1 C37 108.8(2) . 2_556 ?
C29 B1 C37 109.0(2) 2_556 2_556 ?
C29 B1 C37 109.0(2) . . ?
C29 B1 C37 108.8(2) 2_556 . ?
C37 B1 C37 110.6(5) . 2_556 ?
C45 B2 C45 109.9(4) 2 . ?
C45 B2 C53 109.6(2) 2 2 ?
C45 B2 C53 109.6(2) . . ?
C45 B2 C53 108.34(19) . 2 ?
C45 B2 C53 108.34(19) 2 . ?
C53 B2 C53 110.9(4) 2 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C2 C3 N1 0.1(5) . . . . ?
N2 C2 C3 C6 -178.9(5) . . . . ?
N3 C9 C10 N4 -0.5(5) . . . . ?
N3 C9 C10 C13 177.7(5) . . . . ?
N5 C16 C17 N6 1.0(5) . . . . ?
N5 C16 C17 C20 -178.7(5) . . . . ?
N7 C23 C24 N8 -0.5(5) . . . . ?
N7 C23 C24 C27 179.9(5) . . . . ?
C1 N1 C3 C2 -0.2(5) . . . . ?
C1 N1 C3 C6 178.8(4) . . . . ?
C1 N2 C2 C3 0.1(5) . . . . ?
C1 N2 C2 C5 -178.3(4) . . . . ?
C2 N2 C1 Ru1 -176.2(3) . . . . ?
C2 N2 C1 Ru1A -157.2(4) . . . . ?
C2 N2 C1 N1 -0.3(5) . . . . ?
C3 N1 C1 Ru1 176.2(3) . . . . ?
C3 N1 C1 Ru1A 162.9(3) . . . . ?
C3 N1 C1 N2 0.3(5) . . . . ?
C4 N2 C1 Ru1 2.4(6) . . . . ?
C4 N2 C1 Ru1A 21.4(7) . . . . ?
C4 N2 C1 N1 178.3(4) . . . . ?
C4 N2 C2 C3 -178.6(4) . . . . ?
C4 N2 C2 C5 3.0(6) . . . . ?
C5 C2 C3 N1 178.4(5) . . . . ?
C5 C2 C3 C6 -0.6(9) . . . . ?
C7 N1 C1 Ru1 -0.2(6) . . . . ?
C7 N1 C1 Ru1A -13.5(5) . . . . ?
C7 N1 C1 N2 -176.1(4) . . . . ?
C7 N1 C3 C2 176.3(4) . . . . ?
C7 N1 C3 C6 -4.6(7) . . . . ?
C8 N3 C9 C10 -0.7(5) . . . . ?
C8 N3 C9 C12 179.0(4) . . . . ?
C8 N4 C10 C9 1.5(5) . . . . ?
C8 N4 C10 C13 -176.9(4) . . . . ?
C9 N3 C8 Ru1 -172.4(3) . . . . ?
C9 N3 C8 Ru1A 174.6(3) . . . . ?
C9 N3 C8 N4 1.5(4) . . . . ?
C10 N4 C8 Ru1 171.9(3) . . . . ?
C10 N4 C8 Ru1A -171.8(4) . . . . ?
C10 N4 C8 N3 -1.8(4) . . . . ?
C11 N3 C8 Ru1 9.8(6) . . . . ?
C11 N3 C8 Ru1A -3.2(5) . . . . ?
C11 N3 C8 N4 -176.3(4) . . . . ?
C11 N3 C9 C10 177.3(4) . . . . ?
C11 N3 C9 C12 -3.1(6) . . . . ?
C12 C9 C10 N4 179.9(4) . . . . ?
C12 C9 C10 C13 -1.9(9) . . . . ?
C14 N4 C8 Ru1 -9.9(6) . . . . ?
C14 N4 C8 Ru1A 6.4(7) . . . . ?
C14 N4 C8 N3 176.4(4) . . . . ?
C14 N4 C10 C9 -176.8(4) . . . . ?
C14 N4 C10 C13 4.8(6) . . . . ?
C15 N5 C16 C17 -1.0(5) . . . . ?
C15 N5 C16 C19 177.8(4) . . . . ?
C15 N6 C17 C16 -0.8(5) . . . . ?
C15 N6 C17 C20 178.9(4) . . . . ?
C16 N5 C15 Ru2 -174.6(3) . . . . ?
C16 N5 C15 N6 0.5(4) . . . . ?
C17 N6 C15 Ru2 175.1(3) . . . . ?
C17 N6 C15 N5 0.2(5) . . . . ?
C18 N5 C15 Ru2 2.7(6) . . . . ?
C18 N5 C15 N6 177.7(4) . . . . ?
C18 N5 C16 C17 -178.3(4) . . . . ?
C18 N5 C16 C19 0.4(6) . . . . ?
C19 C16 C17 N6 -177.6(5) . . . . ?
C19 C16 C17 C20 2.7(9) . . . . ?
C21 N6 C15 Ru2 -1.2(6) . . . . ?
C21 N6 C15 N5 -176.1(4) . . . . ?
C21 N6 C17 C16 175.8(4) . . . . ?
C21 N6 C17 C20 -4.4(6) . . . . ?
C22 N7 C23 C24 2.3(5) . . . . ?
C22 N7 C23 C26 -175.9(4) . . . . ?
C22 N8 C24 C23 -1.3(5) . . . . ?
C22 N8 C24 C27 178.3(4) . . . . ?
C23 N7 C22 Ru2 170.7(3) . . . . ?
C23 N7 C22 N8 -2.9(4) . . . . ?
C24 N8 C22 Ru2 -170.8(3) . . . . ?
C24 N8 C22 N7 2.6(5) . . . . ?
C25 N7 C22 Ru2 -11.5(6) . . . . ?
C25 N7 C22 N8 174.8(4) . . . . ?
C25 N7 C23 C24 -175.6(4) . . . . ?
C25 N7 C23 C26 6.2(6) . . . . ?
C26 C23 C24 N8 177.4(4) . . . . ?
C26 C23 C24 C27 -2.2(9) . . . . ?
C28 N8 C22 Ru2 11.3(6) . . . . ?
C28 N8 C22 N7 -175.3(4) . . . . ?
C28 N8 C24 C23 176.6(4) . . . . ?
C28 N8 C24 C27 -3.7(7) . . . . ?
C29 C30 C31 C32 0.0(6) . . . . ?
C29 C30 C31 C35 -179.2(4) . . . . ?
C30 C29 C34 C33 -1.4(6) . . . . ?
C30 C29 B1 C29 148.9(4) . . . 2_556 ?
C30 C29 B1 C37 -91.4(4) . . . 2_556 ?
C30 C29 B1 C37 29.3(5) . . . . ?
C30 C31 C32 C33 0.4(6) . . . . ?
C30 C31 C35 F1 -68.0(5) . . . . ?
C30 C31 C35 F2 50.2(6) . . . . ?
C30 C31 C35 F3 170.5(4) . . . . ?
C31 C32 C33 C34 -1.2(6) . . . . ?
C31 C32 C33 C36 175.9(4) . . . . ?
C32 C31 C35 F1 112.9(5) . . . . ?
C32 C31 C35 F2 -129.0(4) . . . . ?
C32 C31 C35 F3 -8.7(6) . . . . ?
C32 C33 C34 C29 1.8(6) . . . . ?
C32 C33 C36 F4 22.8(6) . . . . ?
C32 C33 C36 F5 -97.2(5) . . . . ?
C32 C33 C36 F6 141.7(4) . . . . ?
C34 C29 C30 C31 0.5(6) . . . . ?
C34 C29 B1 C29 -35.9(3) . . . 2_556 ?
C34 C29 B1 C37 83.8(5) . . . 2_556 ?
C34 C29 B1 C37 -155.5(4) . . . . ?
C34 C33 C36 F4 -160.1(4) . . . . ?
C34 C33 C36 F5 79.9(5) . . . . ?
C34 C33 C36 F6 -41.2(6) . . . . ?
C35 C31 C32 C33 179.5(4) . . . . ?
C36 C33 C34 C29 -175.4(4) . . . . ?
C37 C38 C39 C40 1.1(6) . . . . ?
C37 C38 C39 C43 -177.8(4) . . . . ?
C38 C37 C42 C41 1.8(6) . . . . ?
C38 C37 B1 C29 161.7(4) . . . 2_556 ?
C38 C37 B1 C29 -77.7(5) . . . . ?
C38 C37 B1 C37 41.9(3) . . . 2_556 ?
C38 C39 C40 C41 0.5(6) . . . . ?
C38 C39 C43 F7 42.6(6) . . . . ?
C38 C39 C43 F8 160.6(4) . . . . ?
C38 C39 C43 F9 -78.6(6) . . . . ?
C39 C40 C41 C42 -0.8(7) . . . . ?
C39 C40 C41 C44 179.5(5) . . . . ?
C40 C39 C43 F7 -136.3(4) . . . . ?
C40 C39 C43 F8 -18.3(6) . . . . ?
C40 C39 C43 F9 102.5(6) . . . . ?
C40 C41 C42 C37 -0.4(7) . . . . ?
C40 C41 C44 F10 6.7(8) . . . . ?
C40 C41 C44 F11 127.9(5) . . . . ?
C40 C41 C44 F12 -115.1(5) . . . . ?
C42 C37 C38 C39 -2.1(6) . . . . ?
C42 C37 B1 C29 -23.2(6) . . . 2_556 ?
C42 C37 B1 C29 97.5(4) . . . . ?
C42 C37 B1 C37 -142.9(4) . . . 2_556 ?
C42 C41 C44 F10 -173.0(5) . . . . ?
C42 C41 C44 F11 -51.8(7) . . . . ?
C42 C41 C44 F12 65.2(7) . . . . ?
C43 C39 C40 C41 179.4(4) . . . . ?
C44 C41 C42 C37 179.3(5) . . . . ?
C45 C46 C47 C48 0.2(7) . . . . ?
C45 C46 C47 C51 -178.2(4) . . . . ?
C46 C45 C50 C49 0.0(6) . . . . ?
C46 C45 B2 C45 -37.4(3) . . . 2 ?
C46 C45 B2 C53 81.6(4) . . . . ?
C46 C45 B2 C53 -157.2(4) . . . 2 ?
C46 C47 C48 C49 0.3(7) . . . . ?
C46 C47 C51 F13 -43.4(7) . . . . ?
C46 C47 C51 F14 -163.8(5) . . . . ?
C46 C47 C51 F15 76.4(6) . . . . ?
C47 C48 C49 C50 -0.6(7) . . . . ?
C47 C48 C49 C52 -179.8(4) . . . . ?
C48 C47 C51 F13 138.2(5) . . . . ?
C48 C47 C51 F14 17.9(7) . . . . ?
C48 C47 C51 F15 -102.0(6) . . . . ?
C48 C49 C50 C45 0.5(7) . . . . ?
C48 C49 C52 F16 -8.9(7) . . . . ?
C48 C49 C52 F17 113.0(5) . . . . ?
C48 C49 C52 F18 -129.2(5) . . . . ?
C50 C45 C46 C47 -0.3(6) . . . . ?
C50 C45 B2 C45 144.9(4) . . . 2 ?
C50 C45 B2 C53 25.1(5) . . . 2 ?
C50 C45 B2 C53 -96.1(4) . . . . ?
C50 C49 C52 F16 171.8(5) . . . . ?
C50 C49 C52 F17 -66.2(6) . . . . ?
C50 C49 C52 F18 51.5(6) . . . . ?
C51 C47 C48 C49 178.6(4) . . . . ?
C52 C49 C50 C45 179.7(4) . . . . ?
C53 C54 C55 C56 -1.8(6) . . . . ?
C53 C54 C55 C59 178.6(4) . . . . ?
C54 C53 C58 C57 -0.1(6) . . . . ?
C54 C53 B2 C45 90.3(4) . . . 2 ?
C54 C53 B2 C45 -29.7(5) . . . . ?
C54 C53 B2 C53 -149.3(4) . . . 2 ?
C54 C55 C56 C57 0.8(6) . . . . ?
C54 C55 C59 F19 63.1(5) . . . . ?
C54 C55 C59 F20 -55.3(6) . . . . ?
C54 C55 C59 F21 -176.5(4) . . . . ?
C55 C56 C57 C58 0.5(6) . . . . ?
C55 C56 C57 C60 -176.9(4) . . . . ?
C56 C55 C59 F19 -116.5(4) . . . . ?
C56 C55 C59 F20 125.1(4) . . . . ?
C56 C55 C59 F21 3.9(6) . . . . ?
C56 C57 C58 C53 -0.8(6) . . . . ?
C56 C57 C60 F22 -155.8(4) . . . . ?
C56 C57 C60 F23 84.9(5) . . . . ?
C56 C57 C60 F24 -35.3(5) . . . . ?
C58 C53 C54 C55 1.4(6) . . . . ?
C58 C53 B2 C45 -84.7(4) . . . 2 ?
C58 C53 B2 C45 155.3(4) . . . . ?
C58 C53 B2 C53 35.7(3) . . . 2 ?
C58 C57 C60 F22 26.9(5) . . . . ?
C58 C57 C60 F23 -92.5(5) . . . . ?
C58 C57 C60 F24 147.4(4) . . . . ?
C59 C55 C56 C57 -179.7(4) . . . . ?
C60 C57 C58 C53 176.5(4) . . . . ?
B1 C29 C30 C31 176.0(4) . . . . ?
B1 C29 C34 C33 -177.0(4) . . . . ?
B1 C37 C38 C39 173.4(4) . . . . ?
B1 C37 C42 C41 -173.6(4) . . . . ?
B2 C45 C46 C47 -178.2(4) . . . . ?
B2 C45 C50 C49 177.9(4) . . . . ?
B2 C53 C54 C55 -174.0(3) . . . . ?
B2 C53 C58 C57 175.2(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_k09mkw37
_database_code_depnum_ccdc_archive 'CCDC 1462890'
_audit_update_record             
;
2016-03-09 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;
_audit_creation_date             2016-03-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C28 H48 N8 P4 Ru, C32 H12 B F24, C4 H8 O, C6 H14'
_chemical_formula_sum            'C70 H83 B F24 N8 O P4 Ru'
_chemical_formula_weight         1744.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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           14
_space_group_name_H-M_alt        'P 1 21/a 1'
_space_group_name_Hall           '-P 2yab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   20.67300(10)
_cell_length_b                   19.62700(10)
_cell_length_c                   20.68000(10)
_cell_angle_alpha                90
_cell_angle_beta                 110.5340(10)
_cell_angle_gamma                90
_cell_volume                     7857.77(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    181253
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      2.910
_shelx_estimated_absorpt_T_max   0.861
_shelx_estimated_absorpt_T_min   0.846
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            146852
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.698
_diffrn_reflns_theta_min         3.562
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16673
_reflns_number_total             20231
_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       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV 1997-2004)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski, Minor 1997)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.005
_refine_diff_density_min         -1.523
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1022
_refine_ls_number_reflns         20231
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0619
_refine_ls_restrained_S_all      1.038
_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)+(0.0931P)²+18.4287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1829
_refine_special_details          
;
Notes:

The asymmetric unit contains 1 molecule of THF 
and one molecule of hexane in addition to one molecule of the salt.
The hexane ADPs were refined subject to restraints
F1-3 and F7-9 exhibited 64:40 and 80:20 disorder, 
respectively. C-F and F...F distances therein were restrained in the 
final-least squares cycles and ADP restraints were included for 
partial occupancy fluorines in the latter moiety.
The hydride could not be reliably located and hence was omitted 
from the refinement. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.97581(2) -0.21871(2) 0.76279(2) 0.02190(7) Uani 1 1 d . . . . .
P1 P 0.91505(4) -0.26003(4) 0.82881(4) 0.02870(16) Uani 1 1 d . . . . .
P2 P 0.81448(5) -0.30227(7) 0.81960(5) 0.0479(2) Uani 1 1 d . . . . .
P3 P 0.86751(8) -0.23483(8) 0.90519(7) 0.0684(4) Uani 1 1 d . . . . .
P4 P 0.90755(7) -0.33703(8) 0.90183(8) 0.0727(4) Uani 1 1 d . . . . .
F1 F 0.6095(5) -0.2846(4) 0.3743(3) 0.081(3) Uani 0.6 1 d D . P A 1
F2 F 0.6265(5) -0.1831(4) 0.3595(5) 0.093(2) Uani 0.6 1 d D . P A 1
F3 F 0.5293(3) -0.2273(6) 0.3052(3) 0.106(4) Uani 0.6 1 d D . P A 1
F4 F 0.55659(18) -0.21209(14) 0.05035(14) 0.0748(9) Uani 1 1 d . . . . .
F5 F 0.49861(13) -0.29633(19) 0.06569(13) 0.0750(9) Uani 1 1 d . . . . .
F6 F 0.58562(15) -0.31264(18) 0.03730(12) 0.0724(9) Uani 1 1 d . . . . .
F7 F 1.03265(16) -0.3965(2) 0.53874(18) 0.0762(7) Uani 0.8 1 d D . P B 1
F8 F 1.03045(17) -0.3082(2) 0.4827(2) 0.0762(7) Uani 0.8 1 d D . P B 1
F9 F 1.05251(19) -0.4010(2) 0.4445(2) 0.0762(7) Uani 0.8 1 d D . P B 1
F10 F 0.81609(16) -0.5060(2) 0.50784(17) 0.0974(13) Uani 1 1 d . . . . .
F11 F 0.73184(18) -0.43776(17) 0.4584(2) 0.0824(10) Uani 1 1 d . . . . .
F12 F 0.74855(18) -0.52093(16) 0.40456(17) 0.0783(9) Uani 1 1 d . . . . .
F13 F 0.9101(3) -0.1143(3) 0.4282(2) 0.166(3) Uani 1 1 d . . . . .
F14 F 0.9965(2) -0.1041(3) 0.4007(2) 0.141(2) Uani 1 1 d . . . . .
F15 F 0.9269(3) -0.0331(2) 0.3697(2) 0.1329(19) Uani 1 1 d . . . . .
F16 F 0.9025(2) -0.0679(2) 0.12896(18) 0.1133(16) Uani 1 1 d . . . . .
F17 F 0.87244(17) -0.16543(15) 0.08173(15) 0.0692(8) Uani 1 1 d . . . . .
F18 F 0.79758(19) -0.0971(2) 0.08671(17) 0.0891(11) Uani 1 1 d . . . . .
F19 F 1.00293(14) -0.38992(17) 0.17570(19) 0.0769(9) Uani 1 1 d . . . . .
F20 F 0.9416(2) -0.3953(4) 0.0713(2) 0.166(3) Uani 1 1 d . . . . .
F21 F 0.97745(18) -0.48480(18) 0.1289(3) 0.1054(15) Uani 1 1 d . . . . .
F22 F 0.76049(16) -0.59233(14) 0.1037(2) 0.0938(13) Uani 1 1 d . . . . .
F23 F 0.69597(13) -0.54987(12) 0.15415(14) 0.0526(6) Uani 1 1 d . . . . .
F24 F 0.68164(16) -0.51993(18) 0.05128(14) 0.0775(9) Uani 1 1 d . . . . .
F1A F 0.5322(5) -0.2727(7) 0.3111(7) 0.108(5) Uani 0.4 1 d D . P A 2
F2A F 0.5707(9) -0.1751(4) 0.3162(7) 0.102(4) Uani 0.4 1 d D . P A 2
F3A F 0.6282(5) -0.2504(10) 0.3852(4) 0.123(9) Uani 0.4 1 d D . P A 2
F7A F 1.0400(7) -0.4300(6) 0.5157(7) 0.0762(7) Uani 0.2 1 d D . P B 2
F8A F 1.0292(7) -0.3250(7) 0.5195(7) 0.0762(7) Uani 0.2 1 d D . P B 2
F9A F 1.0502(7) -0.3715(9) 0.4346(7) 0.0762(7) Uani 0.2 1 d D . P B 2
O1 O 1.1994(3) -0.1153(4) 0.5923(4) 0.158(3) Uani 1 1 d . . . . .
N1 N 1.06425(13) -0.33500(13) 0.73012(13) 0.0282(5) Uani 1 1 d . . . . .
N2 N 0.96393(13) -0.37387(13) 0.71684(13) 0.0289(5) Uani 1 1 d . . . . .
N3 N 0.88313(13) -0.23788(13) 0.60790(13) 0.0281(5) Uani 1 1 d . . . . .
N4 N 0.82186(12) -0.19559(13) 0.66232(12) 0.0270(5) Uani 1 1 d . . . . .
N5 N 0.93991(13) -0.06448(13) 0.73216(14) 0.0297(5) Uani 1 1 d . . . . .
N6 N 0.96616(14) -0.08247(13) 0.84040(14) 0.0306(5) Uani 1 1 d . . . . .
N7 N 1.11884(13) -0.15675(14) 0.85337(15) 0.0338(6) Uani 1 1 d . . . . .
N8 N 1.10789(14) -0.25539(15) 0.89254(13) 0.0328(6) Uani 1 1 d . . . . .
C1 C 1.00250(15) -0.31564(14) 0.73529(15) 0.0255(5) Uani 1 1 d . . . . .
C2 C 1.06400(18) -0.40319(16) 0.71011(16) 0.0336(7) Uani 1 1 d . . . . .
C3 C 1.00106(19) -0.42771(16) 0.70200(17) 0.0345(7) Uani 1 1 d . . . . .
C4 C 1.12399(17) -0.29128(17) 0.74062(19) 0.0350(7) Uani 1 1 d . . . . .
H4A H 1.1109 -0.2437 0.7434 0.053 Uiso 1 1 calc GR . . . .
H4B H 1.1404 -0.2967 0.7019 0.053 Uiso 1 1 calc GR . . . .
H4C H 1.1609 -0.3041 0.7837 0.053 Uiso 1 1 calc GR . . . .
C5 C 1.1246(2) -0.4364(2) 0.6993(2) 0.0453(9) Uani 1 1 d . . . . .
H5A H 1.1159 -0.4853 0.6918 0.068 Uiso 1 1 calc GR . . . .
H5B H 1.1660 -0.4292 0.7401 0.068 Uiso 1 1 calc GR . . . .
H5C H 1.1315 -0.4163 0.6588 0.068 Uiso 1 1 calc GR . . . .
C6 C 0.9707(2) -0.49678(19) 0.6816(2) 0.0521(10) Uani 1 1 d . . . . .
H6A H 1.0068 -0.5283 0.6800 0.078 Uiso 1 1 calc GR . . . .
H6B H 0.9344 -0.4944 0.6359 0.078 Uiso 1 1 calc GR . . . .
H6C H 0.9509 -0.5130 0.7154 0.078 Uiso 1 1 calc GR . . . .
C7 C 0.89143(18) -0.38116(19) 0.7082(2) 0.0411(8) Uani 1 1 d . . . . .
H7A H 0.8870 -0.4114 0.7441 0.062 Uiso 1 1 calc GR . . . .
H7B H 0.8663 -0.4006 0.6626 0.062 Uiso 1 1 calc GR . . . .
H7C H 0.8721 -0.3364 0.7121 0.062 Uiso 1 1 calc GR . . . .
C8 C 0.88781(15) -0.21739(14) 0.67296(15) 0.0246(5) Uani 1 1 d . . . . .
C9 C 0.81687(17) -0.23028(17) 0.55977(16) 0.0338(7) Uani 1 1 d . . . . .
C10 C 0.77807(16) -0.20380(17) 0.59381(16) 0.0325(6) Uani 1 1 d . . . . .
C11 C 0.94057(18) -0.2624(2) 0.58799(18) 0.0378(7) Uani 1 1 d . . . . .
H11A H 0.9844 -0.2465 0.6217 0.057 Uiso 1 1 calc GR . . . .
H11B H 0.9356 -0.2446 0.5422 0.057 Uiso 1 1 calc GR . . . .
H11C H 0.9401 -0.3123 0.5868 0.057 Uiso 1 1 calc GR . . . .
C12 C 0.7979(2) -0.2501(3) 0.48552(19) 0.0522(10) Uani 1 1 d . . . . .
H12A H 0.7482 -0.2435 0.4617 0.078 Uiso 1 1 calc GR . . . .
H12B H 0.8095 -0.2982 0.4825 0.078 Uiso 1 1 calc GR . . . .
H12C H 0.8235 -0.2218 0.4638 0.078 Uiso 1 1 calc GR . . . .
C13 C 0.70280(18) -0.1870(2) 0.5697(2) 0.0451(8) Uani 1 1 d . . . . .
H13A H 0.6821 -0.1957 0.5199 0.068 Uiso 1 1 calc GR . . . .
H13B H 0.6969 -0.1389 0.5788 0.068 Uiso 1 1 calc GR . . . .
H13C H 0.6801 -0.2155 0.5943 0.068 Uiso 1 1 calc GR . . . .
C14 C 0.79911(16) -0.15963(18) 0.71214(17) 0.0342(7) Uani 1 1 d . . . . .
H14A H 0.8381 -0.1544 0.7556 0.051 Uiso 1 1 calc GR . . . .
H14B H 0.7624 -0.1857 0.7204 0.051 Uiso 1 1 calc GR . . . .
H14C H 0.7815 -0.1146 0.6939 0.051 Uiso 1 1 calc GR . . . .
C15 C 0.95927(14) -0.11597(14) 0.78004(15) 0.0258(5) Uani 1 1 d . . . . .
C16 C 0.93428(17) -0.00188(16) 0.7623(2) 0.0367(7) Uani 1 1 d . . . . .
C17 C 0.95116(17) -0.01331(16) 0.83008(19) 0.0362(7) Uani 1 1 d . . . . .
C18 C 0.93052(18) -0.07056(18) 0.65907(18) 0.0371(7) Uani 1 1 d . . . . .
H18A H 0.9568 -0.1098 0.6523 0.056 Uiso 1 1 calc GR . . . .
H18B H 0.9471 -0.0290 0.6437 0.056 Uiso 1 1 calc GR . . . .
H18C H 0.8814 -0.0770 0.6322 0.056 Uiso 1 1 calc GR . . . .
C19 C 0.9128(2) 0.06289(19) 0.7215(2) 0.0510(10) Uani 1 1 d . . . . .
H19A H 0.9058 0.0988 0.7513 0.076 Uiso 1 1 calc GR . . . .
H19B H 0.8697 0.0552 0.6826 0.076 Uiso 1 1 calc GR . . . .
H19C H 0.9491 0.0770 0.7039 0.076 Uiso 1 1 calc GR . . . .
C20 C 0.9544(2) 0.0335(2) 0.8880(2) 0.0526(10) Uani 1 1 d . . . . .
H20A H 0.9413 0.0796 0.8699 0.079 Uiso 1 1 calc GR . . . .
H20B H 1.0015 0.0341 0.9218 0.079 Uiso 1 1 calc GR . . . .
H20C H 0.9224 0.0175 0.9103 0.079 Uiso 1 1 calc GR . . . .
C21 C 0.99370(19) -0.11101(18) 0.90961(17) 0.0388(7) Uani 1 1 d . . . . .
H21A H 1.0022 -0.1598 0.9067 0.058 Uiso 1 1 calc GR . . . .
H21B H 0.9603 -0.1043 0.9330 0.058 Uiso 1 1 calc GR . . . .
H21C H 1.0371 -0.0881 0.9358 0.058 Uiso 1 1 calc GR . . . .
C22 C 1.07357(15) -0.21084(15) 0.84154(16) 0.0281(6) Uani 1 1 d . . . . .
C23 C 1.17786(17) -0.1673(2) 0.91152(19) 0.0425(8) Uani 1 1 d . . . . .
C24 C 1.17171(17) -0.2287(2) 0.93547(18) 0.0422(8) Uani 1 1 d . . . . .
C25 C 1.11104(19) -0.09699(19) 0.8094(2) 0.0460(9) Uani 1 1 d . . . . .
H25A H 1.0810 -0.1082 0.7623 0.069 Uiso 1 1 calc GR . . . .
H25B H 1.1564 -0.0829 0.8092 0.069 Uiso 1 1 calc GR . . . .
H25C H 1.0905 -0.0598 0.8272 0.069 Uiso 1 1 calc GR . . . .
C26 C 1.2338(2) -0.1150(3) 0.9384(3) 0.0613(13) Uani 1 1 d . . . . .
H26A H 1.2692 -0.1321 0.9805 0.092 Uiso 1 1 calc GR . . . .
H26B H 1.2141 -0.0728 0.9487 0.092 Uiso 1 1 calc GR . . . .
H26C H 1.2547 -0.1060 0.9034 0.092 Uiso 1 1 calc GR . . . .
C27 C 1.2191(2) -0.2681(3) 0.9960(2) 0.0599(12) Uani 1 1 d . . . . .
H27A H 1.2611 -0.2415 1.0186 0.090 Uiso 1 1 calc GR . . . .
H27B H 1.2314 -0.3114 0.9798 0.090 Uiso 1 1 calc GR . . . .
H27C H 1.1957 -0.2770 1.0289 0.090 Uiso 1 1 calc GR . . . .
C28 C 1.08547(19) -0.32348(18) 0.90076(18) 0.0396(7) Uani 1 1 d . . . . .
H28A H 1.0426 -0.3338 0.8625 0.059 Uiso 1 1 calc GR . . . .
H28B H 1.0773 -0.3266 0.9446 0.059 Uiso 1 1 calc GR . . . .
H28C H 1.1213 -0.3562 0.9008 0.059 Uiso 1 1 calc GR . . . .
C29 C 0.72037(14) -0.29816(14) 0.23958(14) 0.0235(5) Uani 1 1 d . . . . .
C30 C 0.69145(15) -0.27789(14) 0.28838(15) 0.0258(5) Uani 1 1 d . . . . .
H30 H 0.7199 -0.2771 0.3358 0.031 Uiso 1 1 calc R . . . .
C31 C 0.62215(15) -0.25874(16) 0.26982(16) 0.0285(6) Uani 1 1 d . . . . .
C32 C 0.57924(15) -0.25787(16) 0.20113(16) 0.0293(6) Uani 1 1 d . . . . .
H32 H 0.5321 -0.2450 0.1883 0.035 Uiso 1 1 calc R . . . .
C33 C 0.60707(15) -0.27624(14) 0.15154(15) 0.0261(5) Uani 1 1 d . . . . .
C34 C 0.67562(14) -0.29594(14) 0.17013(14) 0.0245(5) Uani 1 1 d . . . . .
H34 H 0.6930 -0.3084 0.1349 0.029 Uiso 1 1 calc R . . . .
C35 C 0.59306(19) -0.2396(2) 0.32382(19) 0.0445(8) Uani 1 1 d D . . . .
C36 C 0.56180(17) -0.27394(18) 0.07658(17) 0.0360(7) Uani 1 1 d . . . . .
C37 C 0.83643(14) -0.35381(15) 0.33457(15) 0.0259(5) Uani 1 1 d . . . . .
C38 C 0.90773(15) -0.34932(16) 0.37302(15) 0.0284(6) Uani 1 1 d . . . . .
H38 H 0.9363 -0.3224 0.3558 0.034 Uiso 1 1 calc R . . . .
C39 C 0.93724(15) -0.38330(17) 0.43537(16) 0.0312(6) Uani 1 1 d . . . . .
C40 C 0.89829(17) -0.42416(17) 0.46239(16) 0.0337(6) Uani 1 1 d . . . . .
H40 H 0.9187 -0.4470 0.5053 0.040 Uiso 1 1 calc R . . . .
C41 C 0.82851(17) -0.43050(17) 0.42457(17) 0.0327(6) Uani 1 1 d . . . . .
C42 C 0.79857(15) -0.39631(15) 0.36203(15) 0.0280(6) Uani 1 1 d . . . . .
H42 H 0.7506 -0.4022 0.3372 0.034 Uiso 1 1 calc R . . . .
C43 C 1.01334(16) -0.37453(18) 0.47500(16) 0.0375(7) Uani 1 1 d D . . . .
C44 C 0.7832(2) -0.4732(2) 0.4507(2) 0.0444(8) Uani 1 1 d . . . . .
C45 C 0.83896(14) -0.24288(15) 0.25718(15) 0.0269(5) Uani 1 1 d . . . . .
C46 C 0.86671(17) -0.20210(17) 0.31586(17) 0.0339(6) Uani 1 1 d . . . . .
H46 H 0.8672 -0.2190 0.3591 0.041 Uiso 1 1 calc R . . . .
C47 C 0.89375(19) -0.13738(18) 0.3131(2) 0.0409(8) Uani 1 1 d . . . . .
C48 C 0.89329(18) -0.11006(18) 0.2516(2) 0.0409(8) Uani 1 1 d . . . . .
H48 H 0.9118 -0.0661 0.2500 0.049 Uiso 1 1 calc R . . . .
C49 C 0.86505(17) -0.14857(17) 0.19220(19) 0.0350(7) Uani 1 1 d . . . . .
C50 C 0.83902(16) -0.21375(15) 0.19504(17) 0.0299(6) Uani 1 1 d . . . . .
H50 H 0.8207 -0.2393 0.1536 0.036 Uiso 1 1 calc R . . . .
C51 C 0.9263(3) -0.0982(3) 0.3784(3) 0.0682(14) Uani 1 1 d . . . . .
C52 C 0.8613(2) -0.1200(2) 0.1238(2) 0.0469(9) Uani 1 1 d . . . . .
C53 C 0.81427(14) -0.37221(15) 0.20478(14) 0.0251(5) Uani 1 1 d . . . . .
C54 C 0.87420(16) -0.37341(16) 0.18766(17) 0.0312(6) Uani 1 1 d . . . . .
H54 H 0.9074 -0.3382 0.2046 0.037 Uiso 1 1 calc R . . . .
C55 C 0.88671(18) -0.42404(18) 0.14702(19) 0.0361(7) Uani 1 1 d . . . . .
C56 C 0.83993(18) -0.47679(17) 0.12137(18) 0.0356(7) Uani 1 1 d . . . . .
H56 H 0.8482 -0.5112 0.0929 0.043 Uiso 1 1 calc R . . . .
C57 C 0.78097(16) -0.47784(16) 0.13836(16) 0.0312(6) Uani 1 1 d . . . . .
C58 C 0.76833(15) -0.42656(15) 0.17912(15) 0.0280(6) Uani 1 1 d . . . . .
H58 H 0.7273 -0.4285 0.1898 0.034 Uiso 1 1 calc R . . . .
C59 C 0.9505(2) -0.4223(2) 0.1281(3) 0.0562(11) Uani 1 1 d . . . . .
C60 C 0.7304(2) -0.53479(19) 0.1120(2) 0.0445(8) Uani 1 1 d . . . . .
C61 C 1.1295(3) -0.1112(5) 0.5360(3) 0.092(2) Uani 1 1 d . . . . .
H61A H 1.1171 -0.0633 0.5223 0.111 Uiso 1 1 calc R . . . .
H61B H 1.1290 -0.1373 0.4949 0.111 Uiso 1 1 calc R . . . .
C62 C 1.0806(4) -0.1412(4) 0.5662(5) 0.102(2) Uani 1 1 d . . . . .
H62A H 1.0503 -0.1052 0.5735 0.122 Uiso 1 1 calc R . . . .
H62B H 1.0511 -0.1756 0.5343 0.122 Uiso 1 1 calc R . . . .
C63 C 1.1155(4) -0.1699(4) 0.6251(4) 0.099(2) Uani 1 1 d . . . . .
H63A H 1.1226 -0.2188 0.6179 0.119 Uiso 1 1 calc R . . . .
H63B H 1.0896 -0.1663 0.6571 0.119 Uiso 1 1 calc R . . . .
C64 C 1.1770(6) -0.1384(5) 0.6525(4) 0.149(5) Uani 1 1 d . . . . .
H64A H 1.2116 -0.1701 0.6830 0.178 Uiso 1 1 calc R . . . .
H64B H 1.1729 -0.0986 0.6801 0.178 Uiso 1 1 calc R . . . .
C65 C 0.7607(6) -0.5843(5) 0.6288(6) 0.148(3) Uani 1 1 d . U . . .
H65A H 0.7358 -0.5564 0.5884 0.222 Uiso 1 1 calc R . . . .
H65B H 0.8064 -0.5961 0.6276 0.222 Uiso 1 1 calc R . . . .
H65C H 0.7346 -0.6260 0.6282 0.222 Uiso 1 1 calc R . . . .
C66 C 0.7700(5) -0.5408(5) 0.6999(6) 0.139(2) Uani 1 1 d . U . . .
H66A H 0.7961 -0.4983 0.7007 0.166 Uiso 1 1 calc R . . . .
H66B H 0.7241 -0.5283 0.7013 0.166 Uiso 1 1 calc R . . . .
C67 C 0.8079(5) -0.5838(4) 0.7609(6) 0.1299(19) Uani 1 1 d . U . . .
H67A H 0.8540 -0.5967 0.7603 0.156 Uiso 1 1 calc R . . . .
H67B H 0.7817 -0.6258 0.7617 0.156 Uiso 1 1 calc R . . . .
C68 C 0.8148(5) -0.5359(4) 0.8264(6) 0.1300(19) Uani 1 1 d . U . . .
H68A H 0.8413 -0.4939 0.8264 0.156 Uiso 1 1 calc R . . . .
H68B H 0.7691 -0.5238 0.8284 0.156 Uiso 1 1 calc R . . . .
C69 C 0.8516(5) -0.5807(4) 0.8805(6) 0.124(2) Uani 1 1 d . U . . .
H69A H 0.8946 -0.5967 0.8745 0.149 Uiso 1 1 calc R . . . .
H69B H 0.8230 -0.6208 0.8819 0.149 Uiso 1 1 calc R . . . .
C70 C 0.8692(6) -0.5359(5) 0.9504(6) 0.144(3) Uani 1 1 d . U . . .
H70A H 0.8949 -0.5640 0.9904 0.216 Uiso 1 1 calc R . . . .
H70B H 0.8972 -0.4964 0.9479 0.216 Uiso 1 1 calc R . . . .
H70C H 0.8260 -0.5203 0.9553 0.216 Uiso 1 1 calc R . . . .
B1 B 0.80252(16) -0.31654(16) 0.25901(16) 0.0245(6) 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 P1 2.3029(8) . ?
Ru1 C1 2.113(3) . ?
Ru1 C8 2.095(3) . ?
Ru1 C15 2.097(3) . ?
Ru1 C22 2.110(3) . ?
P1 P2 2.1835(12) . ?
P1 P3 2.1895(13) . ?
P1 P4 2.1799(13) . ?
P2 P3 2.1737(17) . ?
P2 P4 2.1825(17) . ?
P3 P4 2.180(2) . ?
F1 C35 1.318(7) . ?
F2 C35 1.376(6) . ?
F3 C35 1.259(6) . ?
F4 C36 1.318(4) . ?
F5 C36 1.321(4) . ?
F6 C36 1.327(5) . ?
F7 C43 1.309(5) . ?
F8 C43 1.345(5) . ?
F9 C43 1.296(5) . ?
F10 C44 1.308(4) . ?
F11 C44 1.325(5) . ?
F12 C44 1.350(5) . ?
F13 C51 1.231(7) . ?
F14 C51 1.364(7) . ?
F15 C51 1.291(6) . ?
F16 C52 1.312(4) . ?
F17 C52 1.321(5) . ?
F18 C52 1.347(5) . ?
F19 C59 1.341(6) . ?
F20 C59 1.241(6) . ?
F21 C59 1.344(6) . ?
F22 C60 1.329(4) . ?
F23 C60 1.338(5) . ?
F24 C60 1.337(5) . ?
F1A C35 1.358(8) . ?
F2A C35 1.338(7) . ?
F3A C35 1.240(8) . ?
F7A C43 1.369(8) . ?
F8A C43 1.300(8) . ?
F9A C43 1.315(8) . ?
O1 C61 1.507(9) . ?
O1 C64 1.541(11) . ?
N1 C1 1.372(4) . ?
N1 C2 1.400(4) . ?
N1 C4 1.456(4) . ?
N2 C1 1.369(4) . ?
N2 C3 1.402(4) . ?
N2 C7 1.453(4) . ?
N3 C8 1.375(4) . ?
N3 C9 1.390(4) . ?
N3 C11 1.467(4) . ?
N4 C8 1.371(4) . ?
N4 C10 1.397(4) . ?
N4 C14 1.456(4) . ?
N5 C15 1.373(4) . ?
N5 C16 1.401(4) . ?
N5 C18 1.460(4) . ?
N6 C15 1.374(4) . ?
N6 C17 1.392(4) . ?
N6 C21 1.454(4) . ?
N7 C22 1.379(4) . ?
N7 C23 1.396(4) . ?
N7 C25 1.458(5) . ?
N8 C22 1.362(4) . ?
N8 C24 1.408(4) . ?
N8 C28 1.444(5) . ?
C2 C3 1.342(5) . ?
C2 C5 1.496(5) . ?
C3 C6 1.491(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 C10 1.344(5) . ?
C9 C12 1.497(5) . ?
C10 C13 1.495(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 C17 1.340(5) . ?
C16 C19 1.504(5) . ?
C17 C20 1.493(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C24 1.326(6) . ?
C23 C26 1.499(5) . ?
C24 C27 1.504(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.399(4) . ?
C29 C34 1.410(4) . ?
C29 B1 1.642(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.398(4) . ?
C31 C32 1.386(4) . ?
C31 C35 1.491(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(4) . ?
C33 C34 1.387(4) . ?
C33 C36 1.504(4) . ?
C34 H34 0.9500 . ?
C37 C38 1.411(4) . ?
C37 C42 1.394(4) . ?
C37 B1 1.643(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(4) . ?
C39 C40 1.385(5) . ?
C39 C43 1.507(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(5) . ?
C41 C42 1.395(4) . ?
C41 C44 1.492(5) . ?
C42 H42 0.9500 . ?
C45 C46 1.398(4) . ?
C45 C50 1.407(4) . ?
C45 B1 1.637(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.397(5) . ?
C47 C48 1.376(6) . ?
C47 C51 1.494(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.385(5) . ?
C49 C50 1.397(4) . ?
C49 C52 1.499(5) . ?
C50 H50 0.9500 . ?
C53 C54 1.403(4) . ?
C53 C58 1.403(4) . ?
C53 B1 1.644(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.383(5) . ?
C55 C56 1.389(5) . ?
C55 C59 1.503(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.382(4) . ?
C57 C58 1.395(4) . ?
C57 C60 1.497(5) . ?
C58 H58 0.9500 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.484(9) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.306(10) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.346(11) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 C66 1.653(15) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.491(13) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.613(14) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.417(12) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.621(14) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 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
C1 Ru1 P1 95.21(8) . . ?
C8 Ru1 P1 92.60(8) . . ?
C8 Ru1 C1 90.01(11) . . ?
C8 Ru1 C15 89.78(11) . . ?
C8 Ru1 C22 169.16(12) . . ?
C15 Ru1 P1 94.73(8) . . ?
C15 Ru1 C1 170.07(11) . . ?
C15 Ru1 C22 88.13(11) . . ?
C22 Ru1 P1 98.17(9) . . ?
C22 Ru1 C1 90.22(11) . . ?
P2 P1 Ru1 141.51(5) . . ?
P2 P1 P3 59.61(5) . . ?
P3 P1 Ru1 145.53(6) . . ?
P4 P1 Ru1 147.24(6) . . ?
P4 P1 P2 60.02(5) . . ?
P4 P1 P3 59.86(7) . . ?
P3 P2 P1 60.33(5) . . ?
P3 P2 P4 60.06(8) . . ?
P4 P2 P1 59.91(4) . . ?
P2 P3 P1 60.06(4) . . ?
P2 P3 P4 60.17(6) . . ?
P4 P3 P1 59.85(5) . . ?
P1 P4 P2 60.07(4) . . ?
P1 P4 P3 60.29(5) . . ?
P3 P4 P2 59.77(6) . . ?
C61 O1 C64 99.3(6) . . ?
C1 N1 C2 112.4(3) . . ?
C1 N1 C4 126.1(3) . . ?
C2 N1 C4 121.5(3) . . ?
C1 N2 C3 112.3(3) . . ?
C1 N2 C7 126.3(3) . . ?
C3 N2 C7 121.3(3) . . ?
C8 N3 C9 112.5(3) . . ?
C8 N3 C11 125.8(3) . . ?
C9 N3 C11 121.7(3) . . ?
C8 N4 C10 112.4(2) . . ?
C8 N4 C14 126.0(2) . . ?
C10 N4 C14 121.2(3) . . ?
C15 N5 C16 111.9(3) . . ?
C15 N5 C18 125.9(3) . . ?
C16 N5 C18 122.1(3) . . ?
C15 N6 C17 112.4(3) . . ?
C15 N6 C21 126.2(3) . . ?
C17 N6 C21 121.1(3) . . ?
C22 N7 C23 111.9(3) . . ?
C22 N7 C25 126.1(3) . . ?
C23 N7 C25 121.9(3) . . ?
C22 N8 C24 111.6(3) . . ?
C22 N8 C28 125.7(3) . . ?
C24 N8 C28 122.6(3) . . ?
N1 C1 Ru1 127.5(2) . . ?
N2 C1 Ru1 130.2(2) . . ?
N2 C1 N1 102.4(2) . . ?
N1 C2 C5 122.9(3) . . ?
C3 C2 N1 106.4(3) . . ?
C3 C2 C5 130.6(3) . . ?
N2 C3 C6 122.6(3) . . ?
C2 C3 N2 106.5(3) . . ?
C2 C3 C6 130.9(3) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 Ru1 127.2(2) . . ?
N4 C8 Ru1 130.7(2) . . ?
N4 C8 N3 102.1(2) . . ?
N3 C9 C12 123.0(3) . . ?
C10 C9 N3 106.6(3) . . ?
C10 C9 C12 130.4(3) . . ?
N4 C10 C13 122.8(3) . . ?
C9 C10 N4 106.4(3) . . ?
C9 C10 C13 130.8(3) . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 Ru1 127.5(2) . . ?
N5 C15 N6 102.4(2) . . ?
N6 C15 Ru1 130.1(2) . . ?
N5 C16 C19 123.1(3) . . ?
C17 C16 N5 106.7(3) . . ?
C17 C16 C19 130.3(3) . . ?
N6 C17 C20 122.2(3) . . ?
C16 C17 N6 106.6(3) . . ?
C16 C17 C20 131.2(3) . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N7 C22 Ru1 126.9(2) . . ?
N8 C22 Ru1 130.4(2) . . ?
N8 C22 N7 102.7(3) . . ?
N7 C23 C26 123.1(4) . . ?
C24 C23 N7 106.7(3) . . ?
C24 C23 C26 130.2(4) . . ?
N8 C24 C27 121.7(4) . . ?
C23 C24 N8 107.1(3) . . ?
C23 C24 C27 131.2(4) . . ?
N7 C25 H25A 109.5 . . ?
N7 C25 H25B 109.5 . . ?
N7 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N8 C28 H28A 109.5 . . ?
N8 C28 H28B 109.5 . . ?
N8 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 115.6(3) . . ?
C30 C29 B1 123.6(2) . . ?
C34 C29 B1 120.6(2) . . ?
C29 C30 H30 118.9 . . ?
C31 C30 C29 122.3(3) . . ?
C31 C30 H30 118.9 . . ?
C30 C31 C35 120.4(3) . . ?
C32 C31 C30 120.7(3) . . ?
C32 C31 C35 118.9(3) . . ?
C31 C32 H32 120.9 . . ?
C31 C32 C33 118.2(3) . . ?
C33 C32 H32 120.9 . . ?
C32 C33 C36 119.0(3) . . ?
C34 C33 C32 121.0(3) . . ?
C34 C33 C36 120.0(3) . . ?
C29 C34 H34 118.9 . . ?
C33 C34 C29 122.2(3) . . ?
C33 C34 H34 118.9 . . ?
F1 C35 F2 100.0(5) . . ?
F1 C35 C31 111.3(5) . . ?
F2 C35 C31 110.3(4) . . ?
F3 C35 F1 108.8(7) . . ?
F3 C35 F2 106.6(6) . . ?
F3 C35 C31 118.2(4) . . ?
F1A C35 C31 108.9(5) . . ?
F2A C35 F1A 99.9(7) . . ?
F2A C35 C31 111.4(5) . . ?
F3A C35 F1A 106.7(8) . . ?
F3A C35 F2A 109.7(8) . . ?
F3A C35 C31 118.5(6) . . ?
F4 C36 F5 107.6(3) . . ?
F4 C36 F6 105.6(3) . . ?
F4 C36 C33 112.5(3) . . ?
F5 C36 F6 105.2(3) . . ?
F5 C36 C33 112.7(3) . . ?
F6 C36 C33 112.5(3) . . ?
C38 C37 B1 121.4(3) . . ?
C42 C37 C38 115.6(3) . . ?
C42 C37 B1 122.7(2) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.7(3) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 C43 119.0(3) . . ?
C40 C39 C38 121.6(3) . . ?
C40 C39 C43 119.4(3) . . ?
C39 C40 H40 121.2 . . ?
C41 C40 C39 117.5(3) . . ?
C41 C40 H40 121.2 . . ?
C40 C41 C42 121.1(3) . . ?
C40 C41 C44 120.5(3) . . ?
C42 C41 C44 118.4(3) . . ?
C37 C42 C41 122.4(3) . . ?
C37 C42 H42 118.8 . . ?
C41 C42 H42 118.8 . . ?
F7 C43 F8 103.0(3) . . ?
F7 C43 C39 113.7(3) . . ?
F8 C43 C39 110.9(3) . . ?
F9 C43 F7 109.6(3) . . ?
F9 C43 F8 105.2(4) . . ?
F9 C43 C39 113.6(3) . . ?
F7A C43 C39 111.2(6) . . ?
F8A C43 F7A 102.3(8) . . ?
F8A C43 F9A 111.0(9) . . ?
F8A C43 C39 115.2(6) . . ?
F9A C43 F7A 103.2(8) . . ?
F9A C43 C39 112.8(7) . . ?
F10 C44 F11 109.6(4) . . ?
F10 C44 F12 106.0(4) . . ?
F10 C44 C41 114.2(3) . . ?
F11 C44 F12 101.5(4) . . ?
F11 C44 C41 112.3(3) . . ?
F12 C44 C41 112.3(3) . . ?
C46 C45 C50 115.4(3) . . ?
C46 C45 B1 122.5(3) . . ?
C50 C45 B1 121.9(3) . . ?
C45 C46 H46 118.9 . . ?
C47 C46 C45 122.2(3) . . ?
C47 C46 H46 118.9 . . ?
C46 C47 C51 119.4(4) . . ?
C48 C47 C46 121.3(3) . . ?
C48 C47 C51 119.3(4) . . ?
C47 C48 H48 121.0 . . ?
C47 C48 C49 118.1(3) . . ?
C49 C48 H48 121.0 . . ?
C48 C49 C50 120.7(3) . . ?
C48 C49 C52 120.0(3) . . ?
C50 C49 C52 119.3(3) . . ?
C45 C50 H50 118.8 . . ?
C49 C50 C45 122.3(3) . . ?
C49 C50 H50 118.8 . . ?
F13 C51 F14 105.3(6) . . ?
F13 C51 F15 113.0(5) . . ?
F13 C51 C47 117.1(4) . . ?
F14 C51 C47 110.5(5) . . ?
F15 C51 F14 94.0(5) . . ?
F15 C51 C47 114.0(5) . . ?
F16 C52 F17 108.8(4) . . ?
F16 C52 F18 105.3(4) . . ?
F16 C52 C49 113.4(4) . . ?
F17 C52 F18 102.3(4) . . ?
F17 C52 C49 113.9(3) . . ?
F18 C52 C49 112.2(3) . . ?
C54 C53 C58 115.6(3) . . ?
C54 C53 B1 122.6(3) . . ?
C58 C53 B1 121.4(2) . . ?
C53 C54 H54 118.8 . . ?
C55 C54 C53 122.4(3) . . ?
C55 C54 H54 118.8 . . ?
C54 C55 C56 120.9(3) . . ?
C54 C55 C59 120.7(3) . . ?
C56 C55 C59 118.3(3) . . ?
C55 C56 H56 120.9 . . ?
C57 C56 C55 118.2(3) . . ?
C57 C56 H56 120.9 . . ?
C56 C57 C58 120.8(3) . . ?
C56 C57 C60 119.0(3) . . ?
C58 C57 C60 120.3(3) . . ?
C53 C58 H58 118.9 . . ?
C57 C58 C53 122.1(3) . . ?
C57 C58 H58 118.9 . . ?
F19 C59 F21 101.5(4) . . ?
F19 C59 C55 112.1(3) . . ?
F20 C59 F19 107.8(5) . . ?
F20 C59 F21 109.0(5) . . ?
F20 C59 C55 113.7(4) . . ?
F21 C59 C55 111.9(4) . . ?
F22 C60 F23 106.0(4) . . ?
F22 C60 F24 107.3(4) . . ?
F22 C60 C57 112.5(3) . . ?
F23 C60 C57 113.0(3) . . ?
F24 C60 F23 105.2(3) . . ?
F24 C60 C57 112.3(3) . . ?
O1 C61 H61A 110.7 . . ?
O1 C61 H61B 110.7 . . ?
H61A C61 H61B 108.8 . . ?
C62 C61 O1 105.3(6) . . ?
C62 C61 H61A 110.7 . . ?
C62 C61 H61B 110.7 . . ?
C61 C62 H62A 109.8 . . ?
C61 C62 H62B 109.8 . . ?
H62A C62 H62B 108.3 . . ?
C63 C62 C61 109.2(6) . . ?
C63 C62 H62A 109.8 . . ?
C63 C62 H62B 109.8 . . ?
C62 C63 H63A 109.9 . . ?
C62 C63 H63B 109.9 . . ?
C62 C63 C64 109.0(6) . . ?
H63A C63 H63B 108.3 . . ?
C64 C63 H63A 109.9 . . ?
C64 C63 H63B 109.9 . . ?
O1 C64 H64A 110.2 . . ?
O1 C64 H64B 110.2 . . ?
C63 C64 O1 107.6(6) . . ?
C63 C64 H64A 110.2 . . ?
C63 C64 H64B 110.2 . . ?
H64A C64 H64B 108.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
C65 C66 H66A 109.9 . . ?
C65 C66 H66B 109.9 . . ?
H66A C66 H66B 108.3 . . ?
C67 C66 C65 108.8(8) . . ?
C67 C66 H66A 109.9 . . ?
C67 C66 H66B 109.9 . . ?
C66 C67 H67A 110.9 . . ?
C66 C67 H67B 110.9 . . ?
C66 C67 C68 104.2(8) . . ?
H67A C67 H67B 108.9 . . ?
C68 C67 H67A 110.9 . . ?
C68 C67 H67B 110.9 . . ?
C67 C68 H68A 111.9 . . ?
C67 C68 H68B 111.9 . . ?
H68A C68 H68B 109.6 . . ?
C69 C68 C67 99.6(8) . . ?
C69 C68 H68A 111.9 . . ?
C69 C68 H68B 111.9 . . ?
C68 C69 H69A 110.8 . . ?
C68 C69 H69B 110.8 . . ?
C68 C69 C70 105.0(8) . . ?
H69A C69 H69B 108.8 . . ?
C70 C69 H69A 110.8 . . ?
C70 C69 H69B 110.8 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C29 B1 C37 113.0(2) . . ?
C29 B1 C53 111.5(2) . . ?
C37 B1 C53 103.7(2) . . ?
C45 B1 C29 104.2(2) . . ?
C45 B1 C37 111.7(2) . . ?
C45 B1 C53 113.1(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C61 C62 C63 -10.0(10) . . . . ?
N1 C2 C3 N2 0.3(3) . . . . ?
N1 C2 C3 C6 -179.7(4) . . . . ?
N3 C9 C10 N4 0.2(4) . . . . ?
N3 C9 C10 C13 -177.6(4) . . . . ?
N5 C16 C17 N6 -0.6(4) . . . . ?
N5 C16 C17 C20 -179.7(4) . . . . ?
N7 C23 C24 N8 -1.2(4) . . . . ?
N7 C23 C24 C27 179.1(4) . . . . ?
C1 N1 C2 C3 0.3(4) . . . . ?
C1 N1 C2 C5 178.6(3) . . . . ?
C1 N2 C3 C2 -0.9(4) . . . . ?
C1 N2 C3 C6 179.1(3) . . . . ?
C2 N1 C1 Ru1 -179.5(2) . . . . ?
C2 N1 C1 N2 -0.8(3) . . . . ?
C3 N2 C1 Ru1 179.7(2) . . . . ?
C3 N2 C1 N1 1.1(3) . . . . ?
C4 N1 C1 Ru1 -2.1(4) . . . . ?
C4 N1 C1 N2 176.6(3) . . . . ?
C4 N1 C2 C3 -177.2(3) . . . . ?
C4 N1 C2 C5 1.1(5) . . . . ?
C5 C2 C3 N2 -177.8(3) . . . . ?
C5 C2 C3 C6 2.1(7) . . . . ?
C7 N2 C1 Ru1 3.6(5) . . . . ?
C7 N2 C1 N1 -175.0(3) . . . . ?
C7 N2 C3 C2 175.4(3) . . . . ?
C7 N2 C3 C6 -4.5(5) . . . . ?
C8 N3 C9 C10 0.7(4) . . . . ?
C8 N3 C9 C12 -178.8(3) . . . . ?
C8 N4 C10 C9 -1.0(4) . . . . ?
C8 N4 C10 C13 177.0(3) . . . . ?
C9 N3 C8 Ru1 180.0(2) . . . . ?
C9 N3 C8 N4 -1.2(3) . . . . ?
C10 N4 C8 Ru1 -179.9(2) . . . . ?
C10 N4 C8 N3 1.3(3) . . . . ?
C11 N3 C8 Ru1 -2.8(4) . . . . ?
C11 N3 C8 N4 176.1(3) . . . . ?
C11 N3 C9 C10 -176.7(3) . . . . ?
C11 N3 C9 C12 3.8(5) . . . . ?
C12 C9 C10 N4 179.6(4) . . . . ?
C12 C9 C10 C13 1.9(7) . . . . ?
C14 N4 C8 Ru1 7.7(5) . . . . ?
C14 N4 C8 N3 -171.1(3) . . . . ?
C14 N4 C10 C9 171.8(3) . . . . ?
C14 N4 C10 C13 -10.2(5) . . . . ?
C15 N5 C16 C17 0.9(4) . . . . ?
C15 N5 C16 C19 -179.1(3) . . . . ?
C15 N6 C17 C16 0.1(4) . . . . ?
C15 N6 C17 C20 179.4(3) . . . . ?
C16 N5 C15 Ru1 -179.5(2) . . . . ?
C16 N5 C15 N6 -0.8(3) . . . . ?
C17 N6 C15 Ru1 179.1(2) . . . . ?
C17 N6 C15 N5 0.4(3) . . . . ?
C18 N5 C15 Ru1 -3.6(4) . . . . ?
C18 N5 C15 N6 175.0(3) . . . . ?
C18 N5 C16 C17 -175.1(3) . . . . ?
C18 N5 C16 C19 4.9(5) . . . . ?
C19 C16 C17 N6 179.4(3) . . . . ?
C19 C16 C17 C20 0.2(7) . . . . ?
C21 N6 C15 Ru1 6.2(5) . . . . ?
C21 N6 C15 N5 -172.4(3) . . . . ?
C21 N6 C17 C16 173.3(3) . . . . ?
C21 N6 C17 C20 -7.4(5) . . . . ?
C22 N7 C23 C24 2.2(4) . . . . ?
C22 N7 C23 C26 -176.7(3) . . . . ?
C22 N8 C24 C23 -0.2(4) . . . . ?
C22 N8 C24 C27 179.6(3) . . . . ?
C23 N7 C22 Ru1 177.7(2) . . . . ?
C23 N7 C22 N8 -2.1(3) . . . . ?
C24 N8 C22 Ru1 -178.4(2) . . . . ?
C24 N8 C22 N7 1.4(3) . . . . ?
C25 N7 C22 Ru1 -6.6(5) . . . . ?
C25 N7 C22 N8 173.5(3) . . . . ?
C25 N7 C23 C24 -173.7(3) . . . . ?
C25 N7 C23 C26 7.4(5) . . . . ?
C26 C23 C24 N8 177.6(4) . . . . ?
C26 C23 C24 C27 -2.2(7) . . . . ?
C28 N8 C22 Ru1 5.2(5) . . . . ?
C28 N8 C22 N7 -174.9(3) . . . . ?
C28 N8 C24 C23 176.3(3) . . . . ?
C28 N8 C24 C27 -3.9(5) . . . . ?
C29 C30 C31 C32 -1.3(5) . . . . ?
C29 C30 C31 C35 178.1(3) . . . . ?
C30 C29 C34 C33 -1.2(4) . . . . ?
C30 C29 B1 C37 35.2(4) . . . . ?
C30 C29 B1 C45 -86.2(3) . . . . ?
C30 C29 B1 C53 151.5(3) . . . . ?
C30 C31 C32 C33 -0.2(5) . . . . ?
C30 C31 C35 F1 -48.1(6) . . . . ?
C30 C31 C35 F2 62.0(6) . . . . ?
C30 C31 C35 F3 -175.1(7) . . . . ?
C30 C31 C35 F1A -132.5(8) . . . . ?
C30 C31 C35 F2A 118.3(9) . . . . ?
C30 C31 C35 F3A -10.4(11) . . . . ?
C31 C32 C33 C34 1.0(4) . . . . ?
C31 C32 C33 C36 -178.5(3) . . . . ?
C32 C31 C35 F1 131.4(5) . . . . ?
C32 C31 C35 F2 -118.6(6) . . . . ?
C32 C31 C35 F3 4.3(8) . . . . ?
C32 C31 C35 F1A 46.9(9) . . . . ?
C32 C31 C35 F2A -62.3(10) . . . . ?
C32 C31 C35 F3A 169.0(11) . . . . ?
C32 C33 C34 C29 -0.2(4) . . . . ?
C32 C33 C36 F4 81.7(4) . . . . ?
C32 C33 C36 F5 -40.2(4) . . . . ?
C32 C33 C36 F6 -159.0(3) . . . . ?
C34 C29 C30 C31 2.0(4) . . . . ?
C34 C29 B1 C37 -150.9(3) . . . . ?
C34 C29 B1 C45 87.8(3) . . . . ?
C34 C29 B1 C53 -34.5(4) . . . . ?
C34 C33 C36 F4 -97.7(4) . . . . ?
C34 C33 C36 F5 140.3(3) . . . . ?
C34 C33 C36 F6 21.5(4) . . . . ?
C35 C31 C32 C33 -179.6(3) . . . . ?
C36 C33 C34 C29 179.2(3) . . . . ?
C37 C38 C39 C40 1.0(5) . . . . ?
C37 C38 C39 C43 -178.0(3) . . . . ?
C38 C37 C42 C41 2.1(4) . . . . ?
C38 C37 B1 C29 -154.1(3) . . . . ?
C38 C37 B1 C45 -37.1(4) . . . . ?
C38 C37 B1 C53 85.0(3) . . . . ?
C38 C39 C40 C41 0.5(5) . . . . ?
C38 C39 C43 F7 166.3(3) . . . . ?
C38 C39 C43 F8 50.8(4) . . . . ?
C38 C39 C43 F9 -67.4(5) . . . . ?
C38 C39 C43 F7A -153.3(7) . . . . ?
C38 C39 C43 F8A 90.8(9) . . . . ?
C38 C39 C43 F9A -38.0(9) . . . . ?
C39 C40 C41 C42 -0.7(5) . . . . ?
C39 C40 C41 C44 -179.5(3) . . . . ?
C40 C39 C43 F7 -12.8(5) . . . . ?
C40 C39 C43 F8 -128.3(4) . . . . ?
C40 C39 C43 F9 113.5(4) . . . . ?
C40 C39 C43 F7A 27.6(8) . . . . ?
C40 C39 C43 F8A -88.3(9) . . . . ?
C40 C39 C43 F9A 142.9(8) . . . . ?
C40 C41 C42 C37 -0.6(5) . . . . ?
C40 C41 C44 F10 -4.4(6) . . . . ?
C40 C41 C44 F11 121.2(4) . . . . ?
C40 C41 C44 F12 -125.2(4) . . . . ?
C42 C37 C38 C39 -2.3(4) . . . . ?
C42 C37 B1 C29 31.5(4) . . . . ?
C42 C37 B1 C45 148.6(3) . . . . ?
C42 C37 B1 C53 -89.3(3) . . . . ?
C42 C41 C44 F10 176.8(4) . . . . ?
C42 C41 C44 F11 -57.6(5) . . . . ?
C42 C41 C44 F12 56.0(4) . . . . ?
C43 C39 C40 C41 179.6(3) . . . . ?
C44 C41 C42 C37 178.2(3) . . . . ?
C45 C46 C47 C48 1.1(5) . . . . ?
C45 C46 C47 C51 -176.5(4) . . . . ?
C46 C45 C50 C49 0.0(4) . . . . ?
C46 C45 B1 C29 92.0(3) . . . . ?
C46 C45 B1 C37 -30.2(4) . . . . ?
C46 C45 B1 C53 -146.7(3) . . . . ?
C46 C47 C48 C49 0.1(5) . . . . ?
C46 C47 C51 F13 -21.3(8) . . . . ?
C46 C47 C51 F14 99.1(6) . . . . ?
C46 C47 C51 F15 -156.4(5) . . . . ?
C47 C48 C49 C50 -1.2(5) . . . . ?
C47 C48 C49 C52 178.0(4) . . . . ?
C48 C47 C51 F13 161.1(6) . . . . ?
C48 C47 C51 F14 -78.4(6) . . . . ?
C48 C47 C51 F15 26.0(7) . . . . ?
C48 C49 C50 C45 1.1(5) . . . . ?
C48 C49 C52 F16 17.9(6) . . . . ?
C48 C49 C52 F17 143.1(4) . . . . ?
C48 C49 C52 F18 -101.3(4) . . . . ?
C50 C45 C46 C47 -1.1(5) . . . . ?
C50 C45 B1 C29 -82.3(3) . . . . ?
C50 C45 B1 C37 155.4(3) . . . . ?
C50 C45 B1 C53 38.9(4) . . . . ?
C50 C49 C52 F16 -162.9(4) . . . . ?
C50 C49 C52 F17 -37.8(5) . . . . ?
C50 C49 C52 F18 77.8(5) . . . . ?
C51 C47 C48 C49 177.7(4) . . . . ?
C52 C49 C50 C45 -178.0(3) . . . . ?
C53 C54 C55 C56 -0.3(5) . . . . ?
C53 C54 C55 C59 178.1(4) . . . . ?
C54 C53 C58 C57 -1.0(4) . . . . ?
C54 C53 B1 C29 149.2(3) . . . . ?
C54 C53 B1 C37 -89.0(3) . . . . ?
C54 C53 B1 C45 32.2(4) . . . . ?
C54 C55 C56 C57 -0.9(5) . . . . ?
C54 C55 C59 F19 28.0(6) . . . . ?
C54 C55 C59 F20 -94.6(6) . . . . ?
C54 C55 C59 F21 141.2(4) . . . . ?
C55 C56 C57 C58 1.1(5) . . . . ?
C55 C56 C57 C60 -179.2(3) . . . . ?
C56 C55 C59 F19 -153.5(4) . . . . ?
C56 C55 C59 F20 83.9(6) . . . . ?
C56 C55 C59 F21 -40.3(6) . . . . ?
C56 C57 C58 C53 -0.2(5) . . . . ?
C56 C57 C60 F22 30.0(5) . . . . ?
C56 C57 C60 F23 150.1(3) . . . . ?
C56 C57 C60 F24 -91.1(4) . . . . ?
C58 C53 C54 C55 1.2(5) . . . . ?
C58 C53 B1 C29 -38.5(4) . . . . ?
C58 C53 B1 C37 83.4(3) . . . . ?
C58 C53 B1 C45 -155.5(3) . . . . ?
C58 C57 C60 F22 -150.3(4) . . . . ?
C58 C57 C60 F23 -30.3(5) . . . . ?
C58 C57 C60 F24 88.5(4) . . . . ?
C59 C55 C56 C57 -179.4(4) . . . . ?
C60 C57 C58 C53 -179.8(3) . . . . ?
C61 O1 C64 C63 24.3(11) . . . . ?
C61 C62 C63 C64 27.2(12) . . . . ?
C62 C63 C64 O1 -33.1(12) . . . . ?
C64 O1 C61 C62 -8.4(9) . . . . ?
C65 C66 C67 C68 179.1(7) . . . . ?
C66 C67 C68 C69 -179.4(7) . . . . ?
C67 C68 C69 C70 174.5(7) . . . . ?
B1 C29 C30 C31 176.2(3) . . . . ?
B1 C29 C34 C33 -175.6(3) . . . . ?
B1 C37 C38 C39 -176.9(3) . . . . ?
B1 C37 C42 C41 176.7(3) . . . . ?
B1 C45 C46 C47 -175.8(3) . . . . ?
B1 C45 C50 C49 174.8(3) . . . . ?
B1 C53 C54 C55 174.0(3) . . . . ?
B1 C53 C58 C57 -173.8(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s15mkw24
_database_code_depnum_ccdc_archive 'CCDC 1462892'
_audit_update_record             
;
2016-03-09 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;
_audit_creation_date             2015-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H49 Cl N8 Ru'
_chemical_formula_sum            'C28 H49 Cl N8 Ru'
_chemical_formula_weight         634.27
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Ru Ru 0.0552 3.2960 '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      tetragonal
_space_group_IT_number           104
_space_group_name_H-M_alt        'P 4 n c'
_space_group_name_Hall           'P 4 -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   11.76560(10)
_cell_length_b                   11.76560(10)
_cell_length_c                   11.17831(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1547.41(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5140
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.5340
_cell_measurement_theta_min      5.3030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.128
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.1433
_exptl_crystal_size_mid          0.1313
_exptl_crystal_size_min          0.0679
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7545
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.705
_diffrn_reflns_theta_min         5.317
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.809
_reflns_Friedel_fraction_full    0.916
_reflns_Friedel_fraction_max     0.907
_reflns_number_gt                1427
_reflns_number_total             1456
_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.

Asymmetric unit consists of one quarter of a molecule. 
The ruthenium, chloride and hydride are located on a 
crystallographic 4-fold rotation axis.
Hydride located and refined at 1.6Å from the metal centre.  

;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2014)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 
;
 Flack x determined using 622 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1456
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.077
_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)+(0.0600P)²+0.1660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0792
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.5000 0.5000 0.73438(11) 0.00986(19) Uani 1 4 d DS T P . .
H1 H 0.5000 0.5000 0.5913(6) 0.02(3) Uiso 1 4 d DS T P . .
Cl1 Cl 0.5000 0.5000 0.9805(2) 0.0181(5) Uani 1 4 d S T P . .
N1 N 0.4197(2) 0.7372(2) 0.6405(3) 0.0138(5) Uani 1 1 d . . . . .
N2 N 0.3071(3) 0.6800(3) 0.7780(4) 0.0133(7) Uani 1 1 d . . . . .
C1 C 0.4062(2) 0.6503(2) 0.7221(3) 0.0121(5) Uani 1 1 d . . . . .
C2 C 0.3298(3) 0.8151(2) 0.6446(3) 0.0171(6) Uani 1 1 d . . . . .
C3 C 0.2587(3) 0.7786(2) 0.7313(4) 0.0170(5) Uani 1 1 d . . . . .
C4 C 0.5119(3) 0.7479(5) 0.5553(5) 0.0228(10) Uani 1 1 d . . . . .
H4A H 0.5679 0.7995 0.5862 0.034 Uiso 1 1 calc GR . . . .
H4B H 0.4829 0.7766 0.4810 0.034 Uiso 1 1 calc GR . . . .
H4C H 0.5460 0.6748 0.5424 0.034 Uiso 1 1 calc GR . . . .
C5 C 0.3210(3) 0.9150(3) 0.5629(4) 0.0272(8) Uani 1 1 d . . . . .
H5A H 0.3826 0.9664 0.5784 0.041 Uiso 1 1 calc GR . . . .
H5B H 0.2501 0.9532 0.5763 0.041 Uiso 1 1 calc GR . . . .
H5C H 0.3248 0.8896 0.4813 0.041 Uiso 1 1 calc GR . . . .
C6 C 0.1471(4) 0.8239(4) 0.7719(4) 0.0250(9) Uani 1 1 d . . . . .
H6A H 0.0925 0.7634 0.7744 0.038 Uiso 1 1 calc GR . . . .
H6B H 0.1217 0.8815 0.7172 0.038 Uiso 1 1 calc GR . . . .
H6C H 0.1552 0.8562 0.8504 0.038 Uiso 1 1 calc GR . . . .
C7 C 0.2528(3) 0.6137(3) 0.8712(3) 0.0184(6) Uani 1 1 d . . . . .
H7A H 0.1873 0.5759 0.8391 0.028 Uiso 1 1 calc GR . . . .
H7B H 0.2299 0.6631 0.9352 0.028 Uiso 1 1 calc GR . . . .
H7C H 0.3054 0.5582 0.9012 0.028 Uiso 1 1 calc GR . . . .


_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 H1 1.599(7) . ?
Ru1 Cl1 2.751(3) . ?
Ru1 C1 2.089(3) 4_565 ?
Ru1 C1 2.089(3) 3_665 ?
Ru1 C1 2.089(3) . ?
Ru1 C1 2.089(3) 2_655 ?
N1 C1 1.379(4) . ?
N1 C2 1.400(4) . ?
N1 C4 1.449(5) . ?
N2 C1 1.369(5) . ?
N2 C3 1.393(5) . ?
N2 C7 1.450(5) . ?
C2 C3 1.350(5) . ?
C2 C5 1.492(4) . ?
C3 C6 1.488(5) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

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
Cl1 Ru1 H1 180.0 . . ?
C1 Ru1 H1 86.23(11) 2_655 . ?
C1 Ru1 H1 86.23(11) 4_565 . ?
C1 Ru1 H1 86.23(11) . . ?
C1 Ru1 H1 86.23(11) 3_665 . ?
C1 Ru1 Cl1 93.77(11) . . ?
C1 Ru1 Cl1 93.77(11) 4_565 . ?
C1 Ru1 Cl1 93.77(11) 2_655 . ?
C1 Ru1 Cl1 93.77(11) 3_665 . ?
C1 Ru1 C1 89.753(15) 2_655 3_665 ?
C1 Ru1 C1 89.752(15) . 2_655 ?
C1 Ru1 C1 172.5(2) 2_655 4_565 ?
C1 Ru1 C1 172.5(2) . 3_665 ?
C1 Ru1 C1 89.753(15) . 4_565 ?
C1 Ru1 C1 89.753(15) 4_565 3_665 ?
C1 N1 C2 112.2(2) . . ?
C1 N1 C4 125.8(3) . . ?
C2 N1 C4 122.0(3) . . ?
C1 N2 C3 113.0(3) . . ?
C1 N2 C7 124.4(3) . . ?
C3 N2 C7 122.5(3) . . ?
N1 C1 Ru1 127.6(2) . . ?
N2 C1 Ru1 129.5(2) . . ?
N2 C1 N1 102.1(3) . . ?
N1 C2 C5 123.2(3) . . ?
C3 C2 N1 106.4(2) . . ?
C3 C2 C5 130.3(3) . . ?
N2 C3 C6 123.0(3) . . ?
C2 C3 N2 106.3(3) . . ?
C2 C3 C6 130.6(3) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 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
N1 C2 C3 N2 0.2(4) . . . . ?
N1 C2 C3 C6 -176.8(4) . . . . ?
C1 N1 C2 C3 0.9(4) . . . . ?
C1 N1 C2 C5 -177.8(3) . . . . ?
C1 N2 C3 C2 -1.3(5) . . . . ?
C1 N2 C3 C6 176.0(4) . . . . ?
C2 N1 C1 Ru1 169.3(2) . . . . ?
C2 N1 C1 N2 -1.7(3) . . . . ?
C3 N2 C1 Ru1 -168.9(3) . . . . ?
C3 N2 C1 N1 1.8(4) . . . . ?
C4 N1 C1 Ru1 -8.4(5) . . . . ?
C4 N1 C1 N2 -179.3(4) . . . . ?
C4 N1 C2 C3 178.7(4) . . . . ?
C4 N1 C2 C5 0.0(5) . . . . ?
C5 C2 C3 N2 178.8(4) . . . . ?
C5 C2 C3 C6 1.8(7) . . . . ?
C7 N2 C1 Ru1 7.6(6) . . . . ?
C7 N2 C1 N1 178.3(3) . . . . ?
C7 N2 C3 C2 -177.9(3) . . . . ?
C7 N2 C3 C6 -0.6(6) . . . . ?

#===end

