# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

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

data_PBP
_database_code_depnum_ccdc_archive 'CCDC 797114'
_audit_update_record             
;
2013-11-06 deposited with the CCDC.
2016-05-02 downloaded from the CCDC.
;
_audit_creation_date             2012-08-15
_audit_creation_method           
;
  Olex2 1.2
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C49 H37 Cl N4 O3 P2 Ru, 0.615(C2 H6 O)'
_chemical_formula_sum            'C50.23 H40.69 Cl N4 O3.62 P2 Ru'
_chemical_formula_weight         956.62
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   12.8966(10)
_cell_length_b                   13.2531(12)
_cell_length_c                   13.3050(14)
_cell_angle_alpha                87.876(5)
_cell_angle_beta                 80.577(6)
_cell_angle_gamma                70.558(6)
_cell_volume                     2115.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15030
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      32.5
_cell_measurement_theta_min      2.5
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       wedge
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            62665
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         32.5
_diffrn_reflns_theta_min         2.7
_diffrn_ambient_temperature      90.0(5)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       'ω and φ scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                11884
_reflns_number_total             15231
_reflns_threshold_expression     I>2σ(I)
_computing_cell_refinement       
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution    
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.89
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.0014(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         15231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.039
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0468P)²+0.2097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.093
_refine_ls_wR_factor_ref         0.098
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.786443(10) 0.728389(10) 0.722896(10) 0.00959(4) Uani 1 1 d . . .
Cl1 Cl 0.84287(4) 0.74760(4) 0.88924(3) 0.01812(9) Uani 1 1 d . . .
P1 P 0.89320(3) 0.83432(3) 0.64120(3) 0.01126(9) Uani 1 1 d . . .
P2 P 0.69473(4) 0.60843(4) 0.80326(3) 0.01196(9) Uani 1 1 d . . .
O1 O 0.98115(10) 0.53989(10) 0.63448(10) 0.0171(3) Uani 1 1 d . . .
O2 O 0.42872(10) 0.93200(11) 0.55852(11) 0.0190(3) Uani 1 1 d . . .
O3 O 0.81968(10) 0.61798(10) 0.48840(10) 0.0172(3) Uani 1 1 d . . .
N1 N 0.64580(11) 0.86466(11) 0.77392(11) 0.0126(3) Uani 1 1 d . . .
N2 N 0.57030(11) 0.89688(12) 0.70841(11) 0.0130(3) Uani 1 1 d . . .
N3 N 0.70793(12) 0.68936(12) 0.32395(11) 0.0150(3) Uani 1 1 d . . .
N4 N 0.68046(13) 0.75410(13) 0.24234(12) 0.0195(3) Uani 1 1 d . . .
C1 C 0.90546(14) 0.61118(14) 0.66698(13) 0.0130(3) Uani 1 1 d . . .
C2 C 0.69964(13) 0.75376(13) 0.60486(13) 0.0108(3) Uani 1 1 d . . .
C3 C 0.59989(13) 0.83696(13) 0.61604(13) 0.0120(3) Uani 1 1 d . . .
C4 C 0.52373(14) 0.86598(14) 0.54129(14) 0.0142(3) Uani 1 1 d . . .
C5 C 0.56565(14) 0.81166(14) 0.44122(14) 0.0154(3) Uani 1 1 d . . .
H5 H 0.5216 0.8325 0.3885 0.018 Uiso 1 1 calc R . .
C6 C 0.66439(14) 0.73361(14) 0.42243(13) 0.0131(3) Uani 1 1 d . . .
C7 C 0.73462(13) 0.69494(14) 0.50517(13) 0.0123(3) Uani 1 1 d . . .
C8 C 0.60724(15) 0.93343(15) 0.85264(14) 0.0169(3) Uani 1 1 d . . .
H8 H 0.6429 0.9303 0.9103 0.020 Uiso 1 1 calc R . .
C9 C 0.50655(15) 1.01084(15) 0.83818(15) 0.0191(4) Uani 1 1 d . . .
H9 H 0.4622 1.0689 0.8829 0.023 Uiso 1 1 calc R . .
C10 C 0.48465(14) 0.98612(14) 0.74644(15) 0.0166(3) Uani 1 1 d . . .
H10 H 0.4219 1.0239 0.7153 0.020 Uiso 1 1 calc R . .
C11 C 0.73519(16) 0.69217(16) 0.16159(15) 0.0214(4) Uani 1 1 d . . .
H11 H 0.7339 0.7153 0.0932 0.026 Uiso 1 1 calc R . .
C12 C 0.79570(16) 0.58750(16) 0.18924(15) 0.0206(4) Uani 1 1 d . . .
H12 H 0.8395 0.5289 0.1449 0.025 Uiso 1 1 calc R . .
C13 C 0.77753(15) 0.58878(15) 0.29344(14) 0.0172(3) Uani 1 1 d . . .
H13 H 0.8074 0.5311 0.3363 0.021 Uiso 1 1 calc R . .
C14 C 0.90721(14) 0.82457(14) 0.50222(14) 0.0141(3) Uani 1 1 d . . .
C15 C 0.83333(14) 0.89547(15) 0.44549(14) 0.0166(3) Uani 1 1 d . . .
H15 H 0.7792 0.9583 0.4773 0.020 Uiso 1 1 calc R . .
C16 C 0.83835(16) 0.87475(17) 0.34227(15) 0.0208(4) Uani 1 1 d . . .
H16 H 0.7877 0.9236 0.3043 0.025 Uiso 1 1 calc R . .
C17 C 0.91698(16) 0.78306(17) 0.29482(15) 0.0213(4) Uani 1 1 d . . .
H17 H 0.9192 0.7682 0.2250 0.026 Uiso 1 1 calc R . .
C18 C 0.99199(17) 0.71364(15) 0.35021(15) 0.0221(4) Uani 1 1 d . . .
H18 H 1.0473 0.6519 0.3176 0.027 Uiso 1 1 calc R . .
C19 C 0.98712(16) 0.73328(15) 0.45258(15) 0.0192(4) Uani 1 1 d . . .
H19 H 1.0385 0.6843 0.4897 0.023 Uiso 1 1 calc R . .
C20 C 0.84049(14) 0.97674(14) 0.67618(14) 0.0142(3) Uani 1 1 d . . .
C21 C 0.73604(14) 1.04237(14) 0.65566(14) 0.0144(3) Uani 1 1 d . . .
H21 H 0.6920 1.0128 0.6232 0.017 Uiso 1 1 calc R . .
C22 C 0.69669(15) 1.15046(14) 0.68263(15) 0.0176(4) Uani 1 1 d . . .
H22 H 0.6273 1.1949 0.6660 0.021 Uiso 1 1 calc R . .
C23 C 0.75806(16) 1.19397(15) 0.73375(15) 0.0198(4) Uani 1 1 d . . .
H23 H 0.7311 1.2680 0.7514 0.024 Uiso 1 1 calc R . .
C24 C 0.85851(16) 1.12879(16) 0.75873(17) 0.0235(4) Uani 1 1 d . . .
H24 H 0.8994 1.1577 0.7958 0.028 Uiso 1 1 calc R . .
C25 C 0.90010(15) 1.02097(16) 0.72979(16) 0.0210(4) Uani 1 1 d . . .
H25 H 0.9697 0.9771 0.7467 0.025 Uiso 1 1 calc R . .
C26 C 1.04049(13) 0.79477(14) 0.65628(14) 0.0140(3) Uani 1 1 d . . .
C27 C 1.08600(14) 0.72055(14) 0.72692(14) 0.0159(3) Uani 1 1 d . . .
H27 H 1.0403 0.6879 0.7699 0.019 Uiso 1 1 calc R . .
C28 C 1.19855(15) 0.69344(15) 0.73530(15) 0.0190(4) Uani 1 1 d . . .
H28 H 1.2292 0.6425 0.7838 0.023 Uiso 1 1 calc R . .
C29 C 1.26566(15) 0.74103(15) 0.67270(15) 0.0191(4) Uani 1 1 d . . .
H29 H 1.3422 0.7225 0.6783 0.023 Uiso 1 1 calc R . .
C30 C 1.22101(15) 0.81571(15) 0.60185(16) 0.0189(4) Uani 1 1 d . . .
H30 H 1.2669 0.8488 0.5597 0.023 Uiso 1 1 calc R . .
C31 C 1.10975(15) 0.84208(15) 0.59244(16) 0.0191(4) Uani 1 1 d . . .
H31 H 1.0799 0.8921 0.5429 0.023 Uiso 1 1 calc R . .
C32 C 0.57140(15) 0.67864(15) 0.89371(15) 0.0169(4) Uani 1 1 d . . .
C33 C 0.57111(17) 0.67352(17) 0.99813(16) 0.0228(4) Uani 1 1 d . . .
H33 H 0.6324 0.6246 1.0247 0.027 Uiso 1 1 calc R . .
C34 C 0.48063(19) 0.7403(2) 1.06406(19) 0.0325(5) Uani 1 1 d . . .
H34 H 0.4803 0.7369 1.1356 0.039 Uiso 1 1 calc R . .
C35 C 0.39225(19) 0.81096(19) 1.0256(2) 0.0353(6) Uani 1 1 d . . .
H35 H 0.3316 0.8573 1.0707 0.042 Uiso 1 1 calc R . .
C36 C 0.39037(17) 0.81553(18) 0.9220(2) 0.0318(5) Uani 1 1 d . . .
H36 H 0.3281 0.8636 0.8962 0.038 Uiso 1 1 calc R . .
C37 C 0.48040(16) 0.74927(16) 0.85555(17) 0.0226(4) Uani 1 1 d . . .
H37 H 0.4797 0.7523 0.7842 0.027 Uiso 1 1 calc R . .
C38 C 0.64212(15) 0.53464(14) 0.72074(14) 0.0153(3) Uani 1 1 d . . .
C39 C 0.53832(16) 0.52059(16) 0.74506(17) 0.0217(4) Uani 1 1 d . . .
H39 H 0.4904 0.5512 0.8063 0.026 Uiso 1 1 calc R . .
C40 C 0.50479(17) 0.46191(17) 0.67982(18) 0.0268(5) Uani 1 1 d . . .
H40 H 0.4336 0.4536 0.6963 0.032 Uiso 1 1 calc R . .
C41 C 0.57469(18) 0.41560(16) 0.59102(17) 0.0253(4) Uani 1 1 d . . .
H41 H 0.5512 0.3764 0.5463 0.030 Uiso 1 1 calc R . .
C42 C 0.67840(18) 0.42665(16) 0.56783(16) 0.0239(4) Uani 1 1 d . . .
H42 H 0.7267 0.3940 0.5075 0.029 Uiso 1 1 calc R . .
C43 C 0.71299(16) 0.48530(14) 0.63220(15) 0.0180(4) Uani 1 1 d . . .
H43 H 0.7850 0.4918 0.6159 0.022 Uiso 1 1 calc R . .
C44 C 0.77587(14) 0.49866(14) 0.87642(13) 0.0142(3) Uani 1 1 d . . .
C45 C 0.88518(15) 0.48589(15) 0.88761(14) 0.0175(4) Uani 1 1 d . . .
H45 H 0.9198 0.5347 0.8562 0.021 Uiso 1 1 calc R . .
C46 C 0.94441(16) 0.40176(15) 0.94478(15) 0.0203(4) Uani 1 1 d . . .
H46 H 1.0189 0.3936 0.9518 0.024 Uiso 1 1 calc R . .
C47 C 0.89468(17) 0.33099(15) 0.99073(15) 0.0219(4) Uani 1 1 d . . .
H47 H 0.9344 0.2746 1.0303 0.026 Uiso 1 1 calc R . .
C48 C 0.78619(19) 0.34211(17) 0.97927(17) 0.0275(5) Uani 1 1 d . . .
H48 H 0.7521 0.2929 1.0104 0.033 Uiso 1 1 calc R . .
C49 C 0.72766(17) 0.42516(17) 0.92236(16) 0.0230(4) Uani 1 1 d . . .
H49 H 0.6537 0.4320 0.9146 0.028 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4870(5) . ?
Ru1 P1 2.3941(5) . ?
Ru1 P2 2.4045(5) . ?
Ru1 N1 2.1259(14) . ?
Ru1 C1 1.8566(17) . ?
Ru1 C2 2.0294(17) . ?
P1 C14 1.8334(19) . ?
P1 C20 1.8299(18) . ?
P1 C26 1.8377(17) . ?
P2 C32 1.8207(18) . ?
P2 C38 1.8404(19) . ?
P2 C44 1.8369(18) . ?
O1 C1 1.145(2) . ?
O2 C4 1.236(2) . ?
O3 C7 1.219(2) . ?
N1 N2 1.365(2) . ?
N1 C8 1.332(2) . ?
N2 C3 1.416(2) . ?
N2 C10 1.366(2) . ?
N3 N4 1.377(2) . ?
N3 C6 1.405(2) . ?
N3 C13 1.368(2) . ?
N4 C11 1.326(2) . ?
C2 C3 1.378(2) . ?
C2 C7 1.489(2) . ?
C3 C4 1.463(2) . ?
C4 C5 1.470(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.339(2) . ?
C6 C7 1.507(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.399(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.372(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.416(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.367(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(3) . ?
C14 C19 1.403(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.403(2) . ?
C20 C25 1.398(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(2) . ?
C26 C31 1.413(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(3) . ?
C32 C37 1.393(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.396(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.372(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.394(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.397(3) . ?
C38 C43 1.399(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.394(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.378(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.394(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.395(3) . ?
C44 C49 1.394(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.402(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.376(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.390(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.388(3) . ?
C49 H49 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 Cl1 91.107(17) . . ?
P1 Ru1 P2 174.791(15) . . ?
P2 Ru1 Cl1 88.141(17) . . ?
N1 Ru1 Cl1 84.53(4) . . ?
N1 Ru1 P1 93.17(4) . . ?
N1 Ru1 P2 91.89(4) . . ?
C1 Ru1 Cl1 100.46(6) . . ?
C1 Ru1 P1 85.75(5) . . ?
C1 Ru1 P2 89.32(5) . . ?
C1 Ru1 N1 174.91(7) . . ?
C1 Ru1 C2 97.61(7) . . ?
C2 Ru1 Cl1 161.93(5) . . ?
C2 Ru1 P1 89.78(5) . . ?
C2 Ru1 P2 92.53(5) . . ?
C2 Ru1 N1 77.40(6) . . ?
C14 P1 Ru1 110.85(6) . . ?
C14 P1 C26 100.39(8) . . ?
C20 P1 Ru1 116.13(6) . . ?
C20 P1 C14 107.28(8) . . ?
C20 P1 C26 102.85(8) . . ?
C26 P1 Ru1 117.73(6) . . ?
C32 P2 Ru1 111.70(6) . . ?
C32 P2 C38 103.35(8) . . ?
C32 P2 C44 104.39(9) . . ?
C38 P2 Ru1 117.56(6) . . ?
C44 P2 Ru1 117.14(6) . . ?
C44 P2 C38 100.92(8) . . ?
N2 N1 Ru1 114.54(11) . . ?
C8 N1 Ru1 139.00(13) . . ?
C8 N1 N2 106.44(14) . . ?
N1 N2 C3 115.11(13) . . ?
N1 N2 C10 110.27(15) . . ?
C10 N2 C3 134.49(15) . . ?
N4 N3 C6 118.01(14) . . ?
C13 N3 N4 111.91(15) . . ?
C13 N3 C6 130.07(16) . . ?
C11 N4 N3 104.15(15) . . ?
O1 C1 Ru1 177.61(16) . . ?
C3 C2 Ru1 116.87(13) . . ?
C3 C2 C7 116.21(15) . . ?
C7 C2 Ru1 126.86(11) . . ?
N2 C3 C4 118.79(14) . . ?
C2 C3 N2 116.02(15) . . ?
C2 C3 C4 125.18(16) . . ?
O2 C4 C3 123.66(17) . . ?
O2 C4 C5 120.00(16) . . ?
C3 C4 C5 116.34(15) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.67(16) . . ?
C6 C5 H5 119.2 . . ?
N3 C6 C7 118.13(15) . . ?
C5 C6 N3 120.95(16) . . ?
C5 C6 C7 120.84(16) . . ?
O3 C7 C2 121.57(15) . . ?
O3 C7 C6 119.47(16) . . ?
C2 C7 C6 118.94(14) . . ?
N1 C8 H8 124.9 . . ?
N1 C8 C9 110.16(17) . . ?
C9 C8 H8 124.9 . . ?
C8 C9 H9 126.9 . . ?
C10 C9 C8 106.19(16) . . ?
C10 C9 H9 126.9 . . ?
N2 C10 C9 106.94(16) . . ?
N2 C10 H10 126.5 . . ?
C9 C10 H10 126.5 . . ?
N4 C11 H11 124.0 . . ?
N4 C11 C12 112.04(18) . . ?
C12 C11 H11 124.0 . . ?
C11 C12 H12 127.4 . . ?
C13 C12 C11 105.22(17) . . ?
C13 C12 H12 127.4 . . ?
N3 C13 H13 126.7 . . ?
C12 C13 N3 106.65(17) . . ?
C12 C13 H13 126.7 . . ?
C15 C14 P1 123.31(13) . . ?
C15 C14 C19 118.28(17) . . ?
C19 C14 P1 117.84(14) . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.52(17) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.35(18) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.35(18) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.62(17) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.86(18) . . ?
C18 C19 H19 119.6 . . ?
C21 C20 P1 120.71(14) . . ?
C25 C20 P1 120.68(13) . . ?
C25 C20 C21 118.48(16) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.27(17) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.56(17) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.55(17) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.37(19) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.65(18) . . ?
C24 C25 H25 119.7 . . ?
C27 C26 P1 122.80(13) . . ?
C27 C26 C31 119.06(16) . . ?
C31 C26 P1 118.13(13) . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.47(17) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.98(18) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.11(17) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.17(17) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.19(17) . . ?
C30 C31 H31 119.9 . . ?
C33 C32 P2 121.81(15) . . ?
C33 C32 C37 119.65(18) . . ?
C37 C32 P2 118.06(15) . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.9(2) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(2) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.8(2) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.6(2) . . ?
C37 C36 H36 120.2 . . ?
C32 C37 H37 120.0 . . ?
C36 C37 C32 120.0(2) . . ?
C36 C37 H37 120.0 . . ?
C39 C38 P2 123.35(15) . . ?
C39 C38 C43 118.80(17) . . ?
C43 C38 P2 117.75(13) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.2(2) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.39(19) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.74(19) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.5(2) . . ?
C43 C42 H42 119.7 . . ?
C38 C43 H43 119.9 . . ?
C42 C43 C38 120.26(18) . . ?
C42 C43 H43 119.9 . . ?
C45 C44 P2 122.08(13) . . ?
C49 C44 P2 119.49(14) . . ?
C49 C44 C45 118.43(17) . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.60(17) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.02(18) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 119.96(18) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.04(19) . . ?
C49 C48 H48 120.0 . . ?
C44 C49 H49 119.5 . . ?
C48 C49 C44 120.94(19) . . ?
C48 C49 H49 119.5 . . ?

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
Ru1 P1 C14 C15 91.81(15) . . . . ?
Ru1 P1 C14 C19 -79.39(14) . . . . ?
Ru1 P1 C20 C21 -62.58(16) . . . . ?
Ru1 P1 C20 C25 113.24(15) . . . . ?
Ru1 P1 C26 C27 -12.44(18) . . . . ?
Ru1 P1 C26 C31 167.23(13) . . . . ?
Ru1 P2 C32 C33 -103.65(15) . . . . ?
Ru1 P2 C32 C37 68.35(16) . . . . ?
Ru1 P2 C38 C39 -137.35(15) . . . . ?
Ru1 P2 C38 C43 46.41(16) . . . . ?
Ru1 P2 C44 C45 1.50(18) . . . . ?
Ru1 P2 C44 C49 -178.35(13) . . . . ?
Ru1 N1 N2 C3 -2.20(18) . . . . ?
Ru1 N1 N2 C10 -178.51(11) . . . . ?
Ru1 N1 C8 C9 177.92(14) . . . . ?
Ru1 C2 C3 N2 1.2(2) . . . . ?
Ru1 C2 C3 C4 -178.01(13) . . . . ?
Ru1 C2 C7 O3 5.2(2) . . . . ?
Ru1 C2 C7 C6 -173.21(12) . . . . ?
Cl1 Ru1 P1 C14 167.64(6) . . . . ?
Cl1 Ru1 P1 C20 -69.62(7) . . . . ?
Cl1 Ru1 P1 C26 52.91(7) . . . . ?
Cl1 Ru1 P2 C32 70.06(7) . . . . ?
Cl1 Ru1 P2 C38 -170.74(7) . . . . ?
Cl1 Ru1 P2 C44 -50.23(7) . . . . ?
Cl1 Ru1 N1 N2 -177.96(11) . . . . ?
Cl1 Ru1 N1 C8 4.03(18) . . . . ?
P1 Ru1 N1 N2 91.23(11) . . . . ?
P1 Ru1 N1 C8 -86.78(18) . . . . ?
P1 Ru1 C2 C3 -95.09(13) . . . . ?
P1 Ru1 C2 C7 82.01(14) . . . . ?
P1 C14 C15 C16 -170.29(14) . . . . ?
P1 C14 C19 C18 171.17(15) . . . . ?
P1 C20 C21 C22 179.93(14) . . . . ?
P1 C20 C25 C24 -178.30(16) . . . . ?
P1 C26 C27 C28 -179.93(14) . . . . ?
P1 C26 C31 C30 179.23(15) . . . . ?
P2 Ru1 N1 N2 -90.01(11) . . . . ?
P2 Ru1 N1 C8 91.98(18) . . . . ?
P2 Ru1 C2 C3 89.58(13) . . . . ?
P2 Ru1 C2 C7 -93.33(14) . . . . ?
P2 C32 C33 C34 170.80(16) . . . . ?
P2 C32 C37 C36 -171.21(15) . . . . ?
P2 C38 C39 C40 -178.73(15) . . . . ?
P2 C38 C43 C42 178.79(14) . . . . ?
P2 C44 C45 C46 179.41(15) . . . . ?
P2 C44 C49 C48 -179.16(17) . . . . ?
O2 C4 C5 C6 -174.53(17) . . . . ?
N1 Ru1 P1 C14 -107.78(7) . . . . ?
N1 Ru1 P1 C20 14.95(8) . . . . ?
N1 Ru1 P1 C26 137.49(8) . . . . ?
N1 Ru1 P2 C32 -14.40(8) . . . . ?
N1 Ru1 P2 C38 104.81(8) . . . . ?
N1 Ru1 P2 C44 -134.69(8) . . . . ?
N1 Ru1 C2 C3 -1.79(12) . . . . ?
N1 Ru1 C2 C7 175.30(15) . . . . ?
N1 N2 C3 C2 0.7(2) . . . . ?
N1 N2 C3 C4 179.99(14) . . . . ?
N1 N2 C10 C9 0.0(2) . . . . ?
N1 C8 C9 C10 0.2(2) . . . . ?
N2 N1 C8 C9 -0.2(2) . . . . ?
N2 C3 C4 O2 -8.7(3) . . . . ?
N2 C3 C4 C5 171.42(15) . . . . ?
N3 N4 C11 C12 1.4(2) . . . . ?
N3 C6 C7 O3 -9.2(2) . . . . ?
N3 C6 C7 C2 169.20(15) . . . . ?
N4 N3 C6 C5 30.3(2) . . . . ?
N4 N3 C6 C7 -146.50(16) . . . . ?
N4 N3 C13 C12 -0.3(2) . . . . ?
N4 C11 C12 C13 -1.6(2) . . . . ?
C1 Ru1 P1 C14 67.23(8) . . . . ?
C1 Ru1 P1 C20 -170.03(9) . . . . ?
C1 Ru1 P1 C26 -47.49(9) . . . . ?
C1 Ru1 P2 C32 170.55(9) . . . . ?
C1 Ru1 P2 C38 -70.25(9) . . . . ?
C1 Ru1 P2 C44 50.26(9) . . . . ?
C1 Ru1 C2 C3 179.23(13) . . . . ?
C1 Ru1 C2 C7 -3.68(15) . . . . ?
C2 Ru1 P1 C14 -30.41(8) . . . . ?
C2 Ru1 P1 C20 92.32(8) . . . . ?
C2 Ru1 P1 C26 -145.14(8) . . . . ?
C2 Ru1 P2 C32 -91.86(8) . . . . ?
C2 Ru1 P2 C38 27.34(8) . . . . ?
C2 Ru1 P2 C44 147.84(8) . . . . ?
C2 Ru1 N1 N2 2.16(11) . . . . ?
C2 Ru1 N1 C8 -175.85(19) . . . . ?
C2 C3 C4 O2 170.50(17) . . . . ?
C2 C3 C4 C5 -9.4(3) . . . . ?
C3 N2 C10 C9 -175.32(18) . . . . ?
C3 C2 C7 O3 -177.71(16) . . . . ?
C3 C2 C7 C6 3.9(2) . . . . ?
C3 C4 C5 C6 5.4(3) . . . . ?
C4 C5 C6 N3 -174.03(16) . . . . ?
C4 C5 C6 C7 2.7(3) . . . . ?
C5 C6 C7 O3 173.97(17) . . . . ?
C5 C6 C7 C2 -7.6(3) . . . . ?
C6 N3 N4 C11 178.37(16) . . . . ?
C6 N3 C13 C12 -179.19(17) . . . . ?
C7 C2 C3 N2 -176.20(14) . . . . ?
C7 C2 C3 C4 4.6(3) . . . . ?
C8 N1 N2 C3 176.44(14) . . . . ?
C8 N1 N2 C10 0.13(19) . . . . ?
C8 C9 C10 N2 -0.1(2) . . . . ?
C10 N2 C3 C2 175.87(18) . . . . ?
C10 N2 C3 C4 -4.9(3) . . . . ?
C11 C12 C13 N3 1.0(2) . . . . ?
C13 N3 N4 C11 -0.7(2) . . . . ?
C13 N3 C6 C5 -150.83(19) . . . . ?
C13 N3 C6 C7 32.4(3) . . . . ?
C14 P1 C20 C21 62.01(16) . . . . ?
C14 P1 C20 C25 -122.17(16) . . . . ?
C14 P1 C26 C27 -132.78(16) . . . . ?
C14 P1 C26 C31 46.89(16) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C15 C14 C19 C18 -0.5(3) . . . . ?
C15 C16 C17 C18 -1.5(3) . . . . ?
C16 C17 C18 C19 1.9(3) . . . . ?
C17 C18 C19 C14 -0.9(3) . . . . ?
C19 C14 C15 C16 0.9(3) . . . . ?
C20 P1 C14 C15 -35.92(17) . . . . ?
C20 P1 C14 C19 152.87(14) . . . . ?
C20 P1 C26 C27 116.63(16) . . . . ?
C20 P1 C26 C31 -63.69(16) . . . . ?
C20 C21 C22 C23 -2.6(3) . . . . ?
C21 C20 C25 C24 -2.4(3) . . . . ?
C21 C22 C23 C24 -0.6(3) . . . . ?
C22 C23 C24 C25 2.3(3) . . . . ?
C23 C24 C25 C20 -0.7(3) . . . . ?
C25 C20 C21 C22 4.0(3) . . . . ?
C26 P1 C14 C15 -143.01(16) . . . . ?
C26 P1 C14 C19 45.78(16) . . . . ?
C26 P1 C20 C21 167.36(15) . . . . ?
C26 P1 C20 C25 -16.82(17) . . . . ?
C26 C27 C28 C29 0.1(3) . . . . ?
C27 C26 C31 C30 -1.1(3) . . . . ?
C27 C28 C29 C30 0.1(3) . . . . ?
C28 C29 C30 C31 -0.8(3) . . . . ?
C29 C30 C31 C26 1.3(3) . . . . ?
C31 C26 C27 C28 0.4(3) . . . . ?
C32 P2 C38 C39 -13.82(18) . . . . ?
C32 P2 C38 C43 169.94(14) . . . . ?
C32 P2 C44 C45 -122.58(16) . . . . ?
C32 P2 C44 C49 57.57(17) . . . . ?
C32 C33 C34 C35 0.0(3) . . . . ?
C33 C32 C37 C36 1.0(3) . . . . ?
C33 C34 C35 C36 1.3(3) . . . . ?
C34 C35 C36 C37 -1.4(3) . . . . ?
C35 C36 C37 C32 0.3(3) . . . . ?
C37 C32 C33 C34 -1.1(3) . . . . ?
C38 P2 C32 C33 129.04(16) . . . . ?
C38 P2 C32 C37 -58.96(16) . . . . ?
C38 P2 C44 C45 130.43(16) . . . . ?
C38 P2 C44 C49 -49.42(17) . . . . ?
C38 C39 C40 C41 1.0(3) . . . . ?
C39 C38 C43 C42 2.4(3) . . . . ?
C39 C40 C41 C42 0.8(3) . . . . ?
C40 C41 C42 C43 -0.9(3) . . . . ?
C41 C42 C43 C38 -0.7(3) . . . . ?
C43 C38 C39 C40 -2.5(3) . . . . ?
C44 P2 C32 C33 23.86(18) . . . . ?
C44 P2 C32 C37 -164.15(15) . . . . ?
C44 P2 C38 C39 93.99(17) . . . . ?
C44 P2 C38 C43 -82.25(15) . . . . ?
C44 C45 C46 C47 -0.2(3) . . . . ?
C45 C44 C49 C48 1.0(3) . . . . ?
C45 C46 C47 C48 0.9(3) . . . . ?
C46 C47 C48 C49 -0.6(3) . . . . ?
C47 C48 C49 C44 -0.3(3) . . . . ?
C49 C44 C45 C46 -0.7(3) . . . . ?

_platon_squeeze_details          
;
The 32 electrons removed by SQUEEZE correspond to 1.23 EtOH molecules
per unit cell, although the identity of the solvent is somewhat uncertain.
For purposes of calculating F000, Dcalc, FW, etc., 0.615 molecules of
ethanol per main molecule are included in the formula.
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.500 156 32 ' '

####################################################################### 
# 
# 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_ABP
_database_code_depnum_ccdc_archive 'CCDC 797115'
_audit_update_record             
;
2013-11-06 deposited with the CCDC.
2016-05-02 downloaded from the CCDC.
;
_audit_creation_date             2012-08-15
_audit_creation_method           
;
  Olex2 1.2
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         ' C49 H37 Cl N4 O3 As2 Ru, 0.385(C2 H6 O)'
_chemical_formula_sum            'C49.77 H42.31 As2 Cl N4 O3.385 Ru'
_chemical_formula_weight         1036.95
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
# END OF CIF
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   12.9529(9)
_cell_length_b                   13.5239(10)
_cell_length_c                   13.2161(10)
_cell_angle_alpha                88.945(6)
_cell_angle_beta                 81.494(5)
_cell_angle_gamma                69.810(5)
_cell_volume                     2147.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15030
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      32.5
_cell_measurement_theta_min      2.5
_exptl_absorpt_coefficient_mu    2.006
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1046
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
The cell chosen is not the reduced cell, but corresponds to that of the
isomorphous PPh3 analogue.
;
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            61539
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         33.1
_diffrn_reflns_theta_min         2.9
_diffrn_ambient_temperature      90.0(5)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       'ω and φ scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                11465
_reflns_number_total             16353
_reflns_threshold_expression     I>2σ(I)
_computing_cell_refinement       
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution    
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         1.47
_refine_diff_density_min         -0.96
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         16353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_gt           0.036
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0408P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.084
_refine_ls_wR_factor_ref         0.091
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.783364(11) 0.730694(11) 0.722129(11) 0.01255(4) Uani 1 1 d . . .
Cl1 Cl 0.84498(4) 0.75120(4) 0.88805(4) 0.02197(10) Uani 1 1 d . . .
As1 As 0.892463(15) 0.833571(15) 0.635077(15) 0.01412(5) Uani 1 1 d . . .
As2 As 0.685060(15) 0.617059(16) 0.807999(15) 0.01492(5) Uani 1 1 d . . .
O1 O 0.97539(11) 0.53864(11) 0.63894(11) 0.0205(3) Uani 1 1 d . . .
O2 O 0.43024(11) 0.93118(12) 0.54884(12) 0.0266(3) Uani 1 1 d . . .
O3 O 0.81396(12) 0.60984(12) 0.49150(11) 0.0257(3) Uani 1 1 d . . .
N1 N 0.64470(13) 0.86849(13) 0.76969(13) 0.0175(3) Uani 1 1 d . . .
N2 N 0.56912(13) 0.89927(13) 0.70245(13) 0.0180(3) Uani 1 1 d . . .
N3 N 0.71100(13) 0.68208(14) 0.31968(13) 0.0206(4) Uani 1 1 d . . .
N4 N 0.68136(15) 0.74335(16) 0.23681(14) 0.0277(4) Uani 1 1 d . . .
C1 C 0.90044(16) 0.61115(16) 0.66951(15) 0.0173(4) Uani 1 1 d . . .
C2 C 0.69772(15) 0.75311(15) 0.60235(14) 0.0156(4) Uani 1 1 d . . .
C3 C 0.59916(15) 0.83659(15) 0.61070(15) 0.0165(4) Uani 1 1 d . . .
C4 C 0.52442(15) 0.86428(16) 0.53371(16) 0.0199(4) Uani 1 1 d . . .
C5 C 0.56818(16) 0.80826(16) 0.43422(16) 0.0208(4) Uani 1 1 d . . .
H5 H 0.5260 0.8290 0.3796 0.025 Uiso 1 1 calc R . .
C6 C 0.66602(15) 0.72859(16) 0.41786(15) 0.0175(4) Uani 1 1 d . . .
C7 C 0.73279(15) 0.69025(16) 0.50398(15) 0.0173(4) Uani 1 1 d . . .
C8 C 0.60541(17) 0.93912(16) 0.84789(17) 0.0223(4) Uani 1 1 d . . .
H8 H 0.6407 0.9378 0.9063 0.027 Uiso 1 1 calc R . .
C9 C 0.50459(17) 1.01546(17) 0.83128(17) 0.0249(5) Uani 1 1 d . . .
H9 H 0.4599 1.0741 0.8752 0.030 Uiso 1 1 calc R . .
C10 C 0.48332(16) 0.98868(16) 0.73920(17) 0.0220(4) Uani 1 1 d . . .
H10 H 0.4207 1.0253 0.7069 0.026 Uiso 1 1 calc R . .
C11 C 0.73837(19) 0.6800(2) 0.15676(17) 0.0305(5) Uani 1 1 d . . .
H11 H 0.7363 0.7005 0.0877 0.037 Uiso 1 1 calc R . .
C12 C 0.80202(18) 0.5794(2) 0.18553(17) 0.0294(5) Uani 1 1 d . . .
H12 H 0.8476 0.5210 0.1416 0.035 Uiso 1 1 calc R . .
C13 C 0.78441(16) 0.58345(18) 0.29001(16) 0.0231(4) Uani 1 1 d . . .
H13 H 0.8169 0.5285 0.3337 0.028 Uiso 1 1 calc R . .
C14 C 0.90404(15) 0.82457(15) 0.48639(15) 0.0168(4) Uani 1 1 d . . .
C15 C 0.83552(16) 0.90132(18) 0.43114(16) 0.0230(4) Uani 1 1 d . . .
H15 H 0.7867 0.9657 0.4644 0.028 Uiso 1 1 calc R . .
C16 C 0.83830(18) 0.8841(2) 0.32711(17) 0.0306(5) Uani 1 1 d . . .
H16 H 0.7914 0.9370 0.2896 0.037 Uiso 1 1 calc R . .
C17 C 0.90872(19) 0.7908(2) 0.27811(18) 0.0316(5) Uani 1 1 d . . .
H17 H 0.9100 0.7791 0.2072 0.038 Uiso 1 1 calc R . .
C18 C 0.9773(2) 0.71429(19) 0.33290(19) 0.0342(6) Uani 1 1 d . . .
H18 H 1.0259 0.6501 0.2993 0.041 Uiso 1 1 calc R . .
C19 C 0.97580(19) 0.73039(17) 0.43606(17) 0.0280(5) Uani 1 1 d . . .
H19 H 1.0235 0.6775 0.4729 0.034 Uiso 1 1 calc R . .
C20 C 0.83998(15) 0.98307(15) 0.67086(15) 0.0158(4) Uani 1 1 d . . .
C21 C 0.73545(15) 1.04931(15) 0.65039(15) 0.0176(4) Uani 1 1 d . . .
H21 H 0.6895 1.0210 0.6195 0.021 Uiso 1 1 calc R . .
C22 C 0.69951(17) 1.15622(16) 0.67550(16) 0.0217(4) Uani 1 1 d . . .
H22 H 0.6299 1.2012 0.6593 0.026 Uiso 1 1 calc R . .
C23 C 0.76364(18) 1.19812(17) 0.72373(17) 0.0244(4) Uani 1 1 d . . .
H23 H 0.7388 1.2716 0.7396 0.029 Uiso 1 1 calc R . .
C24 C 0.86458(17) 1.13221(18) 0.74886(18) 0.0272(5) Uani 1 1 d . . .
H24 H 0.9073 1.1600 0.7849 0.033 Uiso 1 1 calc R . .
C25 C 0.90339(16) 1.02493(17) 0.72119(17) 0.0233(4) Uani 1 1 d . . .
H25 H 0.9734 0.9804 0.7368 0.028 Uiso 1 1 calc R . .
C26 C 1.04902(15) 0.79135(15) 0.64891(16) 0.0176(4) Uani 1 1 d . . .
C27 C 1.09324(16) 0.72110(17) 0.72291(16) 0.0214(4) Uani 1 1 d . . .
H27 H 1.0474 0.6910 0.7662 0.026 Uiso 1 1 calc R . .
C28 C 1.20537(16) 0.69513(18) 0.73316(17) 0.0252(5) Uani 1 1 d . . .
H28 H 1.2359 0.6470 0.7832 0.030 Uiso 1 1 calc R . .
C29 C 1.27218(16) 0.73951(17) 0.67037(17) 0.0227(4) Uani 1 1 d . . .
H29 H 1.3481 0.7220 0.6781 0.027 Uiso 1 1 calc R . .
C30 C 1.22851(16) 0.80958(17) 0.59602(17) 0.0231(4) Uani 1 1 d . . .
H30 H 1.2744 0.8400 0.5533 0.028 Uiso 1 1 calc R . .
C31 C 1.11697(16) 0.83475(16) 0.58469(17) 0.0211(4) Uani 1 1 d . . .
H31 H 1.0872 0.8814 0.5333 0.025 Uiso 1 1 calc R . .
C32 C 0.55318(17) 0.69290(17) 0.90340(16) 0.0218(4) Uani 1 1 d . . .
C33 C 0.54895(19) 0.6815(2) 1.00839(18) 0.0317(5) Uani 1 1 d . . .
H33 H 0.6073 0.6288 1.0352 0.038 Uiso 1 1 calc R . .
C34 C 0.4585(2) 0.7480(2) 1.0740(2) 0.0430(7) Uani 1 1 d . . .
H34 H 0.4552 0.7405 1.1459 0.052 Uiso 1 1 calc R . .
C35 C 0.3742(2) 0.8239(2) 1.0358(2) 0.0424(7) Uani 1 1 d . . .
H35 H 0.3136 0.8700 1.0813 0.051 Uiso 1 1 calc R . .
C36 C 0.3770(2) 0.8336(2) 0.9316(2) 0.0378(6) Uani 1 1 d . . .
H36 H 0.3175 0.8856 0.9055 0.045 Uiso 1 1 calc R . .
C37 C 0.46607(18) 0.76803(18) 0.86448(19) 0.0286(5) Uani 1 1 d . . .
H37 H 0.4675 0.7744 0.7926 0.034 Uiso 1 1 calc R . .
C38 C 0.62784(16) 0.53828(15) 0.72236(16) 0.0196(4) Uani 1 1 d . . .
C39 C 0.52416(18) 0.52747(18) 0.7481(2) 0.0285(5) Uani 1 1 d . . .
H39 H 0.4766 0.5611 0.8087 0.034 Uiso 1 1 calc R . .
C40 C 0.4904(2) 0.46718(19) 0.6845(2) 0.0367(6) Uani 1 1 d . . .
H40 H 0.4198 0.4595 0.7021 0.044 Uiso 1 1 calc R . .
C41 C 0.5590(2) 0.41865(18) 0.5962(2) 0.0371(6) Uani 1 1 d . . .
H41 H 0.5347 0.3792 0.5523 0.045 Uiso 1 1 calc R . .
C42 C 0.6628(2) 0.42711(18) 0.57143(19) 0.0340(6) Uani 1 1 d . . .
H42 H 0.7102 0.3925 0.5111 0.041 Uiso 1 1 calc R . .
C43 C 0.69778(19) 0.48602(17) 0.63445(17) 0.0255(5) Uani 1 1 d . . .
H43 H 0.7697 0.4908 0.6177 0.031 Uiso 1 1 calc R . .
C44 C 0.76977(16) 0.50197(16) 0.88633(15) 0.0185(4) Uani 1 1 d . . .
C45 C 0.87928(16) 0.48778(16) 0.89702(15) 0.0196(4) Uani 1 1 d . . .
H45 H 0.9132 0.5359 0.8679 0.024 Uiso 1 1 calc R . .
C46 C 0.93911(18) 0.40235(17) 0.95089(16) 0.0228(4) Uani 1 1 d . . .
H46 H 1.0138 0.3927 0.9582 0.027 Uiso 1 1 calc R . .
C47 C 0.8909(2) 0.33234(18) 0.99331(17) 0.0294(5) Uani 1 1 d . . .
H47 H 0.9321 0.2748 1.0301 0.035 Uiso 1 1 calc R . .
C48 C 0.7833(2) 0.3455(2) 0.9826(2) 0.0377(6) Uani 1 1 d . . .
H48 H 0.7503 0.2968 1.0119 0.045 Uiso 1 1 calc R . .
C49 C 0.7220(2) 0.4299(2) 0.92901(18) 0.0314(5) Uani 1 1 d . . .
H49 H 0.6477 0.4383 0.9216 0.038 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4931(5) . ?
Ru1 As1 2.4645(3) . ?
Ru1 As2 2.4759(3) . ?
Ru1 N1 2.1196(16) . ?
Ru1 C1 1.853(2) . ?
Ru1 C2 2.0244(19) . ?
As1 C14 1.951(2) . ?
As1 C20 1.9403(19) . ?
As1 C26 1.9437(18) . ?
As2 C32 1.939(2) . ?
As2 C38 1.950(2) . ?
As2 C44 1.9483(19) . ?
O1 C1 1.144(2) . ?
O2 C4 1.233(2) . ?
O3 C7 1.217(2) . ?
N1 N2 1.373(2) . ?
N1 C8 1.336(3) . ?
N2 C3 1.418(3) . ?
N2 C10 1.367(2) . ?
N3 N4 1.380(2) . ?
N3 C6 1.404(3) . ?
N3 C13 1.368(3) . ?
N4 C11 1.328(3) . ?
C2 C3 1.373(2) . ?
C2 C7 1.490(3) . ?
C3 C4 1.463(3) . ?
C4 C5 1.464(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.341(3) . ?
C6 C7 1.507(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.402(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.368(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.406(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.365(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(3) . ?
C14 C19 1.400(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.404(3) . ?
C20 C25 1.391(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.398(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.394(3) . ?
C26 C31 1.399(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.398(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.396(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(3) . ?
C32 C37 1.390(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.367(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.378(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.393(3) . ?
C38 C43 1.395(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.393(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.379(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.379(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.393(3) . ?
C44 C49 1.394(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.399(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.373(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.372(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.395(3) . ?
C49 H49 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
As1 Ru1 Cl1 91.098(15) . . ?
As1 Ru1 As2 176.243(9) . . ?
As2 Ru1 Cl1 88.463(15) . . ?
N1 Ru1 Cl1 85.95(5) . . ?
N1 Ru1 As1 92.29(5) . . ?
N1 Ru1 As2 91.40(5) . . ?
C1 Ru1 Cl1 98.99(6) . . ?
C1 Ru1 As1 86.91(6) . . ?
C1 Ru1 As2 89.48(6) . . ?
C1 Ru1 N1 175.00(7) . . ?
C1 Ru1 C2 97.53(8) . . ?
C2 Ru1 Cl1 163.45(5) . . ?
C2 Ru1 As1 88.83(5) . . ?
C2 Ru1 As2 92.65(6) . . ?
C2 Ru1 N1 77.52(7) . . ?
C14 As1 Ru1 112.39(6) . . ?
C20 As1 Ru1 116.74(6) . . ?
C20 As1 C14 105.48(8) . . ?
C20 As1 C26 101.81(8) . . ?
C26 As1 Ru1 118.23(6) . . ?
C26 As1 C14 100.11(8) . . ?
C32 As2 Ru1 113.92(6) . . ?
C32 As2 C38 102.00(9) . . ?
C32 As2 C44 104.29(9) . . ?
C38 As2 Ru1 117.86(6) . . ?
C44 As2 Ru1 117.12(6) . . ?
C44 As2 C38 99.35(8) . . ?
N2 N1 Ru1 114.51(12) . . ?
C8 N1 Ru1 139.37(14) . . ?
C8 N1 N2 106.12(16) . . ?
N1 N2 C3 114.76(14) . . ?
C10 N2 N1 110.31(17) . . ?
C10 N2 C3 134.83(17) . . ?
N4 N3 C6 117.62(16) . . ?
C13 N3 N4 111.86(17) . . ?
C13 N3 C6 130.49(17) . . ?
C11 N4 N3 103.63(18) . . ?
O1 C1 Ru1 177.33(18) . . ?
C3 C2 Ru1 117.11(14) . . ?
C3 C2 C7 116.35(17) . . ?
C7 C2 Ru1 126.50(13) . . ?
N2 C3 C4 118.69(16) . . ?
C2 C3 N2 116.02(16) . . ?
C2 C3 C4 125.29(18) . . ?
O2 C4 C3 123.52(19) . . ?
O2 C4 C5 120.44(18) . . ?
C3 C4 C5 116.03(16) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 122.02(18) . . ?
C6 C5 H5 119.0 . . ?
N3 C6 C7 118.42(16) . . ?
C5 C6 N3 121.04(17) . . ?
C5 C6 C7 120.48(18) . . ?
O3 C7 C2 121.72(17) . . ?
O3 C7 C6 119.64(18) . . ?
C2 C7 C6 118.64(16) . . ?
N1 C8 H8 124.9 . . ?
N1 C8 C9 110.1(2) . . ?
C9 C8 H8 124.9 . . ?
C8 C9 H9 126.8 . . ?
C10 C9 C8 106.36(18) . . ?
C10 C9 H9 126.8 . . ?
N2 C10 C9 107.07(18) . . ?
N2 C10 H10 126.5 . . ?
C9 C10 H10 126.5 . . ?
N4 C11 H11 123.7 . . ?
N4 C11 C12 112.5(2) . . ?
C12 C11 H11 123.7 . . ?
C11 C12 H12 127.3 . . ?
C13 C12 C11 105.3(2) . . ?
C13 C12 H12 127.3 . . ?
N3 C13 H13 126.7 . . ?
C12 C13 N3 106.7(2) . . ?
C12 C13 H13 126.7 . . ?
C15 C14 As1 122.93(15) . . ?
C15 C14 C19 119.17(19) . . ?
C19 C14 As1 117.45(15) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.1(2) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(2) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 120.1(2) . . ?
C18 C19 H19 120.0 . . ?
C21 C20 As1 120.41(15) . . ?
C25 C20 As1 120.30(14) . . ?
C25 C20 C21 119.23(18) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.75(19) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.89(19) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.7(2) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 C24 120.32(19) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 As1 121.12(15) . . ?
C27 C26 C31 120.01(18) . . ?
C31 C26 As1 118.85(14) . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.7(2) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.40(18) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(2) . . ?
C31 C30 H30 120.2 . . ?
C26 C31 H31 120.0 . . ?
C30 C31 C26 120.09(19) . . ?
C30 C31 H31 120.0 . . ?
C33 C32 As2 121.79(17) . . ?
C33 C32 C37 120.1(2) . . ?
C37 C32 As2 117.78(16) . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.4(2) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.1(2) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.5(3) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 120.3 . . ?
C36 C37 C32 119.3(2) . . ?
C36 C37 H37 120.3 . . ?
C39 C38 As2 123.08(17) . . ?
C39 C38 C43 119.3(2) . . ?
C43 C38 As2 117.52(16) . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.8(2) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.2(2) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.3(2) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0(2) . . ?
C43 C42 H42 120.0 . . ?
C38 C43 H43 119.8 . . ?
C42 C43 C38 120.3(2) . . ?
C42 C43 H43 119.8 . . ?
C45 C44 As2 121.04(15) . . ?
C45 C44 C49 119.15(19) . . ?
C49 C44 As2 119.75(15) . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 119.7(2) . . ?
C46 C45 H45 120.2 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.6(2) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0(2) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.4(2) . . ?
C49 C48 H48 119.8 . . ?
C44 C49 C48 120.1(2) . . ?
C44 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 As1 C14 C15 97.78(17) . . . . ?
Ru1 As1 C14 C19 -74.41(17) . . . . ?
Ru1 As1 C20 C21 -63.02(17) . . . . ?
Ru1 As1 C20 C25 114.12(15) . . . . ?
Ru1 As1 C26 C27 -14.0(2) . . . . ?
Ru1 As1 C26 C31 167.52(14) . . . . ?
Ru1 As2 C32 C33 -110.40(18) . . . . ?
Ru1 As2 C32 C37 63.00(18) . . . . ?
Ru1 As2 C38 C39 -138.58(16) . . . . ?
Ru1 As2 C38 C43 45.07(17) . . . . ?
Ru1 As2 C44 C45 2.85(19) . . . . ?
Ru1 As2 C44 C49 -174.49(16) . . . . ?
Ru1 N1 N2 C3 -2.8(2) . . . . ?
Ru1 N1 N2 C10 -179.69(13) . . . . ?
Ru1 N1 C8 C9 179.48(16) . . . . ?
Ru1 C2 C3 N2 1.0(2) . . . . ?
Ru1 C2 C3 C4 -178.57(15) . . . . ?
Ru1 C2 C7 O3 8.2(3) . . . . ?
Ru1 C2 C7 C6 -171.14(14) . . . . ?
Cl1 Ru1 As1 C14 168.38(6) . . . . ?
Cl1 Ru1 As1 C20 -69.56(7) . . . . ?
Cl1 Ru1 As1 C26 52.49(7) . . . . ?
Cl1 Ru1 As2 C32 71.59(7) . . . . ?
Cl1 Ru1 As2 C38 -168.95(6) . . . . ?
Cl1 Ru1 As2 C44 -50.45(7) . . . . ?
Cl1 Ru1 N1 N2 -178.25(13) . . . . ?
Cl1 Ru1 N1 C8 2.3(2) . . . . ?
As1 Ru1 N1 N2 90.81(13) . . . . ?
As1 Ru1 N1 C8 -88.6(2) . . . . ?
As1 Ru1 C2 C3 -94.47(15) . . . . ?
As1 Ru1 C2 C7 83.19(16) . . . . ?
As1 C14 C15 C16 -171.82(17) . . . . ?
As1 C14 C19 C18 171.98(19) . . . . ?
As1 C20 C21 C22 -179.37(15) . . . . ?
As1 C20 C25 C24 -178.68(17) . . . . ?
As1 C26 C27 C28 -177.82(16) . . . . ?
As1 C26 C31 C30 177.08(16) . . . . ?
As2 Ru1 N1 N2 -89.89(13) . . . . ?
As2 Ru1 N1 C8 90.7(2) . . . . ?
As2 Ru1 C2 C3 88.98(15) . . . . ?
As2 Ru1 C2 C7 -93.35(16) . . . . ?
As2 C32 C33 C34 171.36(19) . . . . ?
As2 C32 C37 C36 -171.37(18) . . . . ?
As2 C38 C39 C40 -178.00(17) . . . . ?
As2 C38 C43 C42 178.82(17) . . . . ?
As2 C44 C45 C46 -177.89(15) . . . . ?
As2 C44 C49 C48 178.09(19) . . . . ?
O2 C4 C5 C6 -173.9(2) . . . . ?
N1 Ru1 As1 C14 -105.63(7) . . . . ?
N1 Ru1 As1 C20 16.43(8) . . . . ?
N1 Ru1 As1 C26 138.48(8) . . . . ?
N1 Ru1 As2 C32 -14.31(9) . . . . ?
N1 Ru1 As2 C38 105.14(8) . . . . ?
N1 Ru1 As2 C44 -136.36(8) . . . . ?
N1 Ru1 C2 C3 -1.87(15) . . . . ?
N1 Ru1 C2 C7 175.80(18) . . . . ?
N1 N2 C3 C2 1.2(3) . . . . ?
N1 N2 C3 C4 -179.17(17) . . . . ?
N1 N2 C10 C9 0.1(2) . . . . ?
N1 C8 C9 C10 0.1(3) . . . . ?
N2 N1 C8 C9 0.0(2) . . . . ?
N2 C3 C4 O2 -9.2(3) . . . . ?
N2 C3 C4 C5 170.08(18) . . . . ?
N3 N4 C11 C12 1.1(3) . . . . ?
N3 C6 C7 O3 -12.0(3) . . . . ?
N3 C6 C7 C2 167.39(18) . . . . ?
N4 N3 C6 C5 26.8(3) . . . . ?
N4 N3 C6 C7 -150.43(18) . . . . ?
N4 N3 C13 C12 -0.9(2) . . . . ?
N4 C11 C12 C13 -1.7(3) . . . . ?
C1 Ru1 As1 C14 69.44(8) . . . . ?
C1 Ru1 As1 C20 -168.51(9) . . . . ?
C1 Ru1 As1 C26 -46.46(9) . . . . ?
C1 Ru1 As2 C32 170.60(9) . . . . ?
C1 Ru1 As2 C38 -69.94(9) . . . . ?
C1 Ru1 As2 C44 48.56(9) . . . . ?
C1 Ru1 C2 C3 178.80(16) . . . . ?
C1 Ru1 C2 C7 -3.53(18) . . . . ?
C2 Ru1 As1 C14 -28.17(8) . . . . ?
C2 Ru1 As1 C20 93.88(8) . . . . ?
C2 Ru1 As1 C26 -144.06(9) . . . . ?
C2 Ru1 As2 C32 -91.88(9) . . . . ?
C2 Ru1 As2 C38 27.57(8) . . . . ?
C2 Ru1 As2 C44 146.07(8) . . . . ?
C2 Ru1 N1 N2 2.51(13) . . . . ?
C2 Ru1 N1 C8 -176.9(2) . . . . ?
C2 C3 C4 O2 170.4(2) . . . . ?
C2 C3 C4 C5 -10.4(3) . . . . ?
C3 N2 C10 C9 -176.0(2) . . . . ?
C3 C2 C7 O3 -174.07(19) . . . . ?
C3 C2 C7 C6 6.5(3) . . . . ?
C3 C4 C5 C6 6.8(3) . . . . ?
C4 C5 C6 N3 -174.36(19) . . . . ?
C4 C5 C6 C7 2.8(3) . . . . ?
C5 C6 C7 O3 170.8(2) . . . . ?
C5 C6 C7 C2 -9.8(3) . . . . ?
C6 N3 N4 C11 178.23(18) . . . . ?
C6 N3 C13 C12 -179.0(2) . . . . ?
C7 C2 C3 N2 -176.91(17) . . . . ?
C7 C2 C3 C4 3.5(3) . . . . ?
C8 N1 N2 C3 176.87(17) . . . . ?
C8 N1 N2 C10 -0.1(2) . . . . ?
C8 C9 C10 N2 -0.1(2) . . . . ?
C10 N2 C3 C2 177.2(2) . . . . ?
C10 N2 C3 C4 -3.2(3) . . . . ?
C11 C12 C13 N3 1.5(2) . . . . ?
C13 N3 N4 C11 -0.1(2) . . . . ?
C13 N3 C6 C5 -155.2(2) . . . . ?
C13 N3 C6 C7 27.6(3) . . . . ?
C14 As1 C20 C21 62.58(17) . . . . ?
C14 As1 C20 C25 -120.28(17) . . . . ?
C14 As1 C26 C27 -136.37(17) . . . . ?
C14 As1 C26 C31 45.18(18) . . . . ?
C14 C15 C16 C17 0.2(3) . . . . ?
C15 C14 C19 C18 -0.5(3) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C16 C17 C18 C19 0.1(4) . . . . ?
C17 C18 C19 C14 0.3(4) . . . . ?
C19 C14 C15 C16 0.2(3) . . . . ?
C20 As1 C14 C15 -30.46(19) . . . . ?
C20 As1 C14 C19 157.35(16) . . . . ?
C20 As1 C26 C27 115.31(18) . . . . ?
C20 As1 C26 C31 -63.13(18) . . . . ?
C20 C21 C22 C23 -2.2(3) . . . . ?
C21 C20 C25 C24 -1.5(3) . . . . ?
C21 C22 C23 C24 -1.0(3) . . . . ?
C22 C23 C24 C25 3.0(3) . . . . ?
C23 C24 C25 C20 -1.7(3) . . . . ?
C25 C20 C21 C22 3.5(3) . . . . ?
C26 As1 C14 C15 -135.83(18) . . . . ?
C26 As1 C14 C19 51.98(18) . . . . ?
C26 As1 C20 C21 166.70(16) . . . . ?
C26 As1 C20 C25 -16.16(18) . . . . ?
C26 C27 C28 C29 0.4(3) . . . . ?
C27 C26 C31 C30 -1.4(3) . . . . ?
C27 C28 C29 C30 -0.6(3) . . . . ?
C28 C29 C30 C31 -0.2(3) . . . . ?
C29 C30 C31 C26 1.2(3) . . . . ?
C31 C26 C27 C28 0.6(3) . . . . ?
C32 As2 C38 C39 -13.05(19) . . . . ?
C32 As2 C38 C43 170.61(16) . . . . ?
C32 As2 C44 C45 -124.06(17) . . . . ?
C32 As2 C44 C49 58.60(19) . . . . ?
C32 C33 C34 C35 0.0(4) . . . . ?
C33 C32 C37 C36 2.1(3) . . . . ?
C33 C34 C35 C36 1.5(4) . . . . ?
C34 C35 C36 C37 -1.3(4) . . . . ?
C35 C36 C37 C32 -0.6(4) . . . . ?
C37 C32 C33 C34 -1.9(3) . . . . ?
C38 As2 C32 C33 121.51(19) . . . . ?
C38 As2 C32 C37 -65.09(18) . . . . ?
C38 As2 C44 C45 130.91(17) . . . . ?
C38 As2 C44 C49 -46.43(19) . . . . ?
C38 C39 C40 C41 -0.3(3) . . . . ?
C39 C38 C43 C42 2.3(3) . . . . ?
C39 C40 C41 C42 1.7(4) . . . . ?
C40 C41 C42 C43 -1.1(4) . . . . ?
C41 C42 C43 C38 -0.9(3) . . . . ?
C43 C38 C39 C40 -1.7(3) . . . . ?
C44 As2 C32 C33 18.5(2) . . . . ?
C44 As2 C32 C37 -168.12(17) . . . . ?
C44 As2 C38 C39 93.86(18) . . . . ?
C44 As2 C38 C43 -82.49(17) . . . . ?
C44 C45 C46 C47 0.0(3) . . . . ?
C45 C44 C49 C48 0.7(3) . . . . ?
C45 C46 C47 C48 0.3(3) . . . . ?
C46 C47 C48 C49 -0.2(4) . . . . ?
C47 C48 C49 C44 -0.3(4) . . . . ?
C49 C44 C45 C46 -0.5(3) . . . . ?

_platon_squeeze_details          
;
The 20 electrons removed by SQUEEZE correspond to 0.77 EtOH molecules
per unit cell, although the identity of the solvent is somewhat uncertain.
For purposes of calculating F000, Dcalc, FW, etc., 0.386 molecules of
ethanol per main molecule are included in the formula.
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 150 20 ' '

