# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_ndb
_database_code_depnum_ccdc_archive 'CCDC 897083'
_audit_update_record             
;
2012-08-21 deposited with the CCDC.
2015-12-08 downloaded from the CCDC.
;
#TrackingRef 'NDB.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H46 N2 O4 P2 Ru'
_chemical_formula_weight         973.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   18.6685(11)
_cell_length_b                   11.8468(7)
_cell_length_c                   20.9353(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.018(3)
_cell_angle_gamma                90.00
_cell_volume                     4572.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    7926
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      62.60

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2008
_exptl_absorpt_coefficient_mu    3.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7239
_exptl_absorpt_correction_T_max  0.9626
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER GADDS D8 Discover'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33592
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.28
_diffrn_reflns_theta_max         60.00
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_reflns_number_total             6708
_reflns_number_gt                5301
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'FRAMBO (BRUKER-NONIUS, 2003)'
_computing_cell_refinement       
;
CELL-NOW (Sheldrick, 2003) and SAINT (BRUKER-NONIUS, 2003)
;
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; calc
[0.00000+1.00000exp(1.00(sinθ/λ)²)]/
[σ²(Fo²)+0.0000+0.0000*P+(0.0473P)²+0.0000sinθ/λ]
where P = 0.33333Fo² + 0.66667Fc²
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6708
_refine_ls_number_parameters     624
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0794
_refine_ls_wR_factor_gt          0.0758
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru -0.047208(12) 0.572345(18) 0.794142(10) 0.01919(8) Uani 1 1 d . A .
P1 P -0.06854(4) 0.37696(6) 0.77033(4) 0.01990(18) Uani 1 1 d . . .
P2 P -0.02167(4) 0.76615(6) 0.81662(4) 0.02067(18) Uani 1 1 d . . .
C1 C 0.11076(17) 0.5429(2) 0.78568(15) 0.0266(7) Uani 1 1 d . A .
H1A H 0.1490 0.5429 0.7606 0.032 Uiso 1 1 calc R . .
C2 C 0.12951(17) 0.5191(2) 0.85299(15) 0.0263(7) Uani 1 1 d . . .
C3 C 0.07799(19) 0.5121(3) 0.89640(15) 0.0299(8) Uani 1 1 d . A .
C4 C 0.10352(18) 0.4831(3) 0.96234(15) 0.0310(8) Uani 1 1 d . . .
H4A H 0.0695 0.4766 0.9914 0.037 Uiso 1 1 calc R . .
C5 C 0.1754(2) 0.4644(3) 0.98497(16) 0.0366(8) Uani 1 1 d . . .
H5A H 0.1900 0.4447 1.0291 0.044 Uiso 1 1 calc R . .
C6 C 0.22784(18) 0.4741(3) 0.94403(16) 0.0311(8) Uani 1 1 d . . .
C7 C 0.20633(17) 0.5015(3) 0.87846(15) 0.0277(7) Uani 1 1 d . . .
C8 C 0.30285(19) 0.4580(3) 0.96928(17) 0.0393(9) Uani 1 1 d . . .
H8A H 0.3169 0.4394 1.0136 0.047 Uiso 1 1 calc R . .
C9 C 0.3548(2) 0.4694(3) 0.92996(17) 0.0419(9) Uani 1 1 d . . .
H9A H 0.4046 0.4585 0.9467 0.050 Uiso 1 1 calc R . .
C10 C 0.3335(2) 0.4972(3) 0.86539(17) 0.0429(9) Uani 1 1 d . . .
H10A H 0.3692 0.5056 0.8381 0.051 Uiso 1 1 calc R . .
C11 C 0.26176(19) 0.5127(3) 0.84026(17) 0.0369(8) Uani 1 1 d . . .
H11A H 0.2491 0.5315 0.7958 0.044 Uiso 1 1 calc R . .
C12 C -0.03010(17) 0.6106(3) 0.66571(15) 0.0262(7) Uani 1 1 d . . .
C13 C -0.04763(18) 0.6404(3) 0.59624(15) 0.0328(8) Uani 0.463(4) 1 d P A 1
C14 C -0.1066(4) 0.6031(6) 0.5604(3) 0.0322(19) Uani 0.463(4) 1 d P A 1
H14A H -0.1381 0.5544 0.5791 0.039 Uiso 0.463(4) 1 calc PR A 1
C15 C -0.1247(4) 0.6334(7) 0.4947(3) 0.033(2) Uani 0.463(4) 1 d P A 1
H15A H -0.1683 0.6053 0.4703 0.040 Uiso 0.463(4) 1 calc PR A 1
C16 C -0.0829(2) 0.6992(4) 0.46640(18) 0.0610(13) Uani 0.463(4) 1 d P A 1
H16A H -0.0908 0.7082 0.4207 0.073 Uiso 0.463(4) 1 calc PR A 1
C17 C -0.0236(4) 0.7587(7) 0.5069(4) 0.041(2) Uani 0.463(4) 1 d P A 1
H17A H 0.0015 0.8180 0.4894 0.049 Uiso 0.463(4) 1 calc PR A 1
C18 C -0.0045(4) 0.7277(6) 0.5706(3) 0.0343(19) Uani 0.463(4) 1 d P A 1
H18A H 0.0355 0.7620 0.5972 0.041 Uiso 0.463(4) 1 calc PR A 1
C13A C -0.04763(18) 0.6404(3) 0.59624(15) 0.0328(8) Uani 0.537(4) 1 d P A 2
C14A C -0.0112(3) 0.5789(6) 0.5483(3) 0.0363(17) Uani 0.537(4) 1 d P A 2
H14B H 0.0239 0.5222 0.5619 0.044 Uiso 0.537(4) 1 calc PR A 2
C15A C -0.0294(4) 0.6057(7) 0.4839(3) 0.052(2) Uani 0.537(4) 1 d P A 2
H15B H -0.0088 0.5663 0.4517 0.062 Uiso 0.537(4) 1 calc PR A 2
C16A C -0.0829(2) 0.6992(4) 0.46640(18) 0.0610(13) Uani 0.537(4) 1 d P A 2
H16B H -0.0900 0.7295 0.4239 0.073 Uiso 0.537(4) 1 calc PR A 2
C17A C -0.1186(4) 0.7379(7) 0.5082(3) 0.047(2) Uani 0.537(4) 1 d P A 2
H17B H -0.1580 0.7875 0.4944 0.057 Uiso 0.537(4) 1 calc PR A 2
C18A C -0.1025(3) 0.7106(5) 0.5733(3) 0.0349(17) Uani 0.537(4) 1 d P A 2
H18B H -0.1309 0.7423 0.6026 0.042 Uiso 0.537(4) 1 calc PR A 2
C19 C -0.13971(18) 0.5876(2) 0.82150(13) 0.0196(6) Uani 1 1 d . . .
C20 C -0.12298(15) 0.3042(2) 0.82275(14) 0.0218(7) Uani 1 1 d . . .
C21 C -0.11990(17) 0.3388(3) 0.88689(15) 0.0273(7) Uani 1 1 d . . .
H21A H -0.0880 0.3979 0.9035 0.033 Uiso 1 1 calc R . .
C22 C -0.16307(18) 0.2874(3) 0.92640(15) 0.0309(8) Uani 1 1 d . . .
H22A H -0.1603 0.3107 0.9701 0.037 Uiso 1 1 calc R . .
C23 C -0.21045(18) 0.2018(3) 0.90215(16) 0.0334(8) Uani 1 1 d . . .
H23A H -0.2411 0.1680 0.9290 0.040 Uiso 1 1 calc R . .
C24 C -0.21314(18) 0.1656(3) 0.83937(16) 0.0320(8) Uani 1 1 d . . .
H24A H -0.2454 0.1067 0.8231 0.038 Uiso 1 1 calc R . .
C25 C -0.16929(16) 0.2146(2) 0.79997(15) 0.0252(7) Uani 1 1 d . . .
H25A H -0.1704 0.1875 0.7571 0.030 Uiso 1 1 calc R . .
C26 C 0.01305(16) 0.2898(2) 0.77464(14) 0.0225(7) Uani 1 1 d . . .
C27 C 0.02891(17) 0.2076(3) 0.82251(15) 0.0291(7) Uani 1 1 d . . .
H27A H -0.0036 0.1950 0.8525 0.035 Uiso 1 1 calc R . .
C28 C 0.09234(18) 0.1438(3) 0.82651(16) 0.0359(8) Uani 1 1 d . . .
H28A H 0.1026 0.0877 0.8591 0.043 Uiso 1 1 calc R . .
C29 C 0.13985(18) 0.1611(3) 0.78408(17) 0.0365(8) Uani 1 1 d . . .
H29A H 0.1829 0.1173 0.7871 0.044 Uiso 1 1 calc R . .
C30 C 0.12468(17) 0.2436(3) 0.73620(15) 0.0320(8) Uani 1 1 d . . .
H30A H 0.1576 0.2557 0.7066 0.038 Uiso 1 1 calc R . .
C31 C 0.06221(16) 0.3077(3) 0.73157(15) 0.0262(7) Uani 1 1 d . . .
H31A H 0.0526 0.3640 0.6991 0.031 Uiso 1 1 calc R . .
C32 C -0.12148(16) 0.3541(2) 0.68993(14) 0.0213(7) Uani 1 1 d . . .
C33 C -0.09376(17) 0.3113(3) 0.63703(15) 0.0268(7) Uani 1 1 d . . .
H33A H -0.0439 0.2915 0.6413 0.032 Uiso 1 1 calc R . .
C34 C -0.13829(18) 0.2972(3) 0.57799(16) 0.0353(8) Uani 1 1 d . . .
H34A H -0.1187 0.2677 0.5422 0.042 Uiso 1 1 calc R . .
C35 C -0.21070(18) 0.3259(3) 0.57081(15) 0.0339(8) Uani 1 1 d . . .
H35A H -0.2411 0.3153 0.5304 0.041 Uiso 1 1 calc R . .
C36 C -0.23851(17) 0.3699(3) 0.62259(16) 0.0304(8) Uani 1 1 d . . .
H36A H -0.2884 0.3898 0.6180 0.036 Uiso 1 1 calc R . .
C37 C -0.19426(17) 0.3853(3) 0.68117(15) 0.0265(7) Uani 1 1 d . . .
H37A H -0.2138 0.4178 0.7162 0.032 Uiso 1 1 calc R . .
C38 C -0.06261(16) 0.8618(2) 0.75273(14) 0.0228(7) Uani 1 1 d . . .
C39 C -0.13639(17) 0.8461(3) 0.72966(15) 0.0286(7) Uani 1 1 d . . .
H39A H -0.1615 0.7840 0.7446 0.034 Uiso 1 1 calc R . .
C40 C -0.17297(18) 0.9207(3) 0.68524(15) 0.0315(8) Uani 1 1 d . . .
H40A H -0.2233 0.9105 0.6704 0.038 Uiso 1 1 calc R . .
C41 C -0.13677(19) 1.0092(3) 0.66257(15) 0.0340(8) Uani 1 1 d . . .
H41A H -0.1622 1.0607 0.6324 0.041 Uiso 1 1 calc R . .
C42 C -0.06383(19) 1.0237(3) 0.68349(16) 0.0357(8) Uani 1 1 d . . .
H42A H -0.0387 1.0839 0.6668 0.043 Uiso 1 1 calc R . .
C43 C -0.02676(18) 0.9507(3) 0.72881(16) 0.0322(8) Uani 1 1 d . . .
H43A H 0.0235 0.9618 0.7435 0.039 Uiso 1 1 calc R . .
C44 C 0.07452(16) 0.8019(2) 0.83141(14) 0.0236(7) Uani 1 1 d . . .
C45 C 0.11483(17) 0.8029(2) 0.78058(15) 0.0267(7) Uani 1 1 d . . .
H45A H 0.0917 0.7860 0.7379 0.032 Uiso 1 1 calc R . .
C46 C 0.18815(18) 0.8283(3) 0.79161(16) 0.0345(8) Uani 1 1 d . . .
H46A H 0.2148 0.8296 0.7565 0.041 Uiso 1 1 calc R . .
C47 C 0.22278(19) 0.8517(3) 0.85381(17) 0.0389(9) Uani 1 1 d . . .
H47A H 0.2727 0.8713 0.8613 0.047 Uiso 1 1 calc R . .
C48 C 0.18366(18) 0.8464(3) 0.90482(17) 0.0376(9) Uani 1 1 d . . .
H48A H 0.2075 0.8592 0.9477 0.045 Uiso 1 1 calc R . .
C49 C 0.10986(17) 0.8224(3) 0.89368(15) 0.0289(7) Uani 1 1 d . . .
H49A H 0.0835 0.8200 0.9289 0.035 Uiso 1 1 calc R . .
C50 C -0.05297(15) 0.8255(2) 0.88766(14) 0.0227(7) Uani 1 1 d . . .
C51 C -0.06109(16) 0.9434(3) 0.89254(15) 0.0275(7) Uani 1 1 d . . .
H51A H -0.0523 0.9910 0.8581 0.033 Uiso 1 1 calc R . .
C52 C -0.08181(17) 0.9895(3) 0.94711(16) 0.0316(8) Uani 1 1 d . . .
H52A H -0.0871 1.0690 0.9503 0.038 Uiso 1 1 calc R . .
C53 C -0.09480(18) 0.9210(3) 0.99699(16) 0.0348(8) Uani 1 1 d . . .
H53A H -0.1096 0.9532 1.0343 0.042 Uiso 1 1 calc R . .
C54 C -0.08646(18) 0.8058(3) 0.99321(15) 0.0352(8) Uani 1 1 d . . .
H54A H -0.0951 0.7591 1.0281 0.042 Uiso 1 1 calc R . .
C55 C -0.06553(17) 0.7576(3) 0.93854(14) 0.0286(7) Uani 1 1 d . . .
H55A H -0.0598 0.6782 0.9361 0.034 Uiso 1 1 calc R . .
N1 N 0.04644(13) 0.56442(19) 0.75588(12) 0.0223(6) Uani 1 1 d . . .
N2 N 0.03807(14) 0.5875(2) 0.68941(12) 0.0301(6) Uani 1 1 d . A .
O1 O 0.00892(11) 0.52822(16) 0.88490(10) 0.0259(5) Uani 1 1 d . . .
O2 O -0.08322(10) 0.61068(16) 0.69816(9) 0.0223(5) Uani 1 1 d . A .
O3 O -0.19407(13) 0.60036(18) 0.83481(11) 0.0334(5) Uani 1 1 d . . .
C61 C 0.1907(3) 0.6414(5) 0.5993(2) 0.094(2) Uani 1 1 d . . .
H61A H 0.1804 0.7215 0.6052 0.141 Uiso 1 1 calc R . .
H61B H 0.1599 0.6133 0.5603 0.141 Uiso 1 1 calc R . .
H61C H 0.2418 0.6321 0.5948 0.141 Uiso 1 1 calc R . .
O60 O 0.17660(15) 0.5818(3) 0.65177(14) 0.0690(9) Uani 1 1 d . . .
H60O H 0.1340 0.5823 0.6612 0.104 Uiso 1 1 d 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 C19 1.911(3) . ?
Ru1 N1 2.036(2) . ?
Ru1 O2 2.0671(19) . ?
Ru1 O1 2.087(2) . ?
Ru1 P2 2.3769(8) . ?
Ru1 P1 2.3880(8) . ?
P1 C20 1.825(3) . ?
P1 C26 1.830(3) . ?
P1 C32 1.833(3) . ?
P2 C50 1.822(3) . ?
P2 C44 1.824(3) . ?
P2 C38 1.827(3) . ?
C1 N1 1.289(4) . ?
C1 C2 1.426(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.425(5) . ?
C2 C7 1.465(4) . ?
C3 O1 1.288(4) . ?
C3 C4 1.430(4) . ?
C4 C5 1.369(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.404(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.407(4) . ?
C6 C8 1.430(5) . ?
C7 C11 1.410(5) . ?
C8 C9 1.374(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.388(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.372(5) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 O2 1.287(4) . ?
C12 N2 1.320(4) . ?
C12 C13 1.482(4) . ?
C13 C14 1.309(8) . ?
C13 C18 1.463(8) . ?
C14 C15 1.410(9) . ?
C14 H14A 0.9500 . ?
C15 C16 1.308(9) . ?
C15 H15A 0.9500 . ?
C16 C17 1.466(9) . ?
C16 H16A 0.9500 . ?
C17 C18 1.375(9) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C14A C15A 1.374(9) . ?
C14A H14B 0.9500 . ?
C15A H15B 0.9500 . ?
C17A C18A 1.388(9) . ?
C17A H17B 0.9500 . ?
C18A H18B 0.9500 . ?
C19 O3 1.104(3) . ?
C20 C21 1.396(4) . ?
C20 C25 1.405(4) . ?
C21 C22 1.383(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.389(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.376(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.378(4) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C27 1.396(4) . ?
C26 C31 1.400(4) . ?
C27 C28 1.396(4) . ?
C27 H27A 0.9500 . ?
C28 C29 1.365(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.397(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.382(4) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C33 1.390(4) . ?
C32 C37 1.392(4) . ?
C33 C34 1.387(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.379(5) . ?
C34 H34A 0.9500 . ?
C35 C36 1.376(5) . ?
C35 H35A 0.9500 . ?
C36 C37 1.379(4) . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9500 . ?
C38 C43 1.383(4) . ?
C38 C39 1.399(4) . ?
C39 C40 1.383(4) . ?
C39 H39A 0.9500 . ?
C40 C41 1.372(5) . ?
C40 H40A 0.9500 . ?
C41 C42 1.374(5) . ?
C41 H41A 0.9500 . ?
C42 C43 1.386(4) . ?
C42 H42A 0.9500 . ?
C43 H43A 0.9500 . ?
C44 C49 1.387(4) . ?
C44 C45 1.396(4) . ?
C45 C46 1.385(4) . ?
C45 H45A 0.9500 . ?
C46 C47 1.388(5) . ?
C46 H46A 0.9500 . ?
C47 C48 1.386(5) . ?
C47 H47A 0.9500 . ?
C48 C49 1.390(5) . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9500 . ?
C50 C55 1.384(4) . ?
C50 C51 1.410(4) . ?
C51 C52 1.376(4) . ?
C51 H51A 0.9500 . ?
C52 C53 1.374(5) . ?
C52 H52A 0.9500 . ?
C53 C54 1.377(5) . ?
C53 H53A 0.9500 . ?
C54 C55 1.388(4) . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9500 . ?
N1 N2 1.403(3) . ?
C61 O60 1.365(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
O60 H60O 0.8500 . ?

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
C19 Ru1 N1 173.76(11) . . ?
C19 Ru1 O2 95.68(10) . . ?
N1 Ru1 O2 78.23(9) . . ?
C19 Ru1 O1 95.69(10) . . ?
N1 Ru1 O1 90.41(9) . . ?
O2 Ru1 O1 168.60(8) . . ?
C19 Ru1 P2 90.67(8) . . ?
N1 Ru1 P2 87.97(7) . . ?
O2 Ru1 P2 90.28(6) . . ?
O1 Ru1 P2 90.30(6) . . ?
C19 Ru1 P1 91.46(8) . . ?
N1 Ru1 P1 89.92(7) . . ?
O2 Ru1 P1 89.53(6) . . ?
O1 Ru1 P1 89.47(6) . . ?
P2 Ru1 P1 177.87(3) . . ?
C20 P1 C26 103.99(14) . . ?
C20 P1 C32 102.21(13) . . ?
C26 P1 C32 106.66(13) . . ?
C20 P1 Ru1 114.99(10) . . ?
C26 P1 Ru1 115.21(10) . . ?
C32 P1 Ru1 112.52(9) . . ?
C50 P2 C44 101.83(14) . . ?
C50 P2 C38 101.97(13) . . ?
C44 P2 C38 105.56(14) . . ?
C50 P2 Ru1 117.03(10) . . ?
C44 P2 Ru1 114.80(10) . . ?
C38 P2 Ru1 113.97(10) . . ?
N1 C1 C2 125.7(3) . . ?
N1 C1 H1A 117.2 . . ?
C2 C1 H1A 117.2 . . ?
C3 C2 C1 123.8(3) . . ?
C3 C2 C7 118.7(3) . . ?
C1 C2 C7 117.6(3) . . ?
O1 C3 C2 128.9(3) . . ?
O1 C3 C4 112.9(3) . . ?
C2 C3 C4 118.3(3) . . ?
C5 C4 C3 122.2(3) . . ?
C5 C4 H4A 118.9 . . ?
C3 C4 H4A 118.9 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C5 C6 C7 119.7(3) . . ?
C5 C6 C8 120.0(3) . . ?
C7 C6 C8 120.3(3) . . ?
C6 C7 C11 116.9(3) . . ?
C6 C7 C2 120.1(3) . . ?
C11 C7 C2 123.0(3) . . ?
C9 C8 C6 120.5(3) . . ?
C9 C8 H8A 119.7 . . ?
C6 C8 H8A 119.7 . . ?
C8 C9 C10 119.0(3) . . ?
C8 C9 H9A 120.5 . . ?
C10 C9 H9A 120.5 . . ?
C11 C10 C9 121.3(4) . . ?
C11 C10 H10A 119.4 . . ?
C9 C10 H10A 119.4 . . ?
C10 C11 C7 121.9(3) . . ?
C10 C11 H11A 119.0 . . ?
C7 C11 H11A 119.0 . . ?
O2 C12 N2 125.4(3) . . ?
O2 C12 C13 116.6(3) . . ?
N2 C12 C13 118.0(3) . . ?
C14 C13 C18 119.4(5) . . ?
C14 C13 C12 121.3(4) . . ?
C18 C13 C12 118.6(4) . . ?
C13 C14 C15 121.6(7) . . ?
C13 C14 H14A 119.2 . . ?
C15 C14 H14A 119.2 . . ?
C16 C15 C14 121.6(7) . . ?
C16 C15 H15A 119.2 . . ?
C14 C15 H15A 119.2 . . ?
C15 C16 C17 118.3(5) . . ?
C15 C16 H16A 120.8 . . ?
C17 C16 H16A 120.8 . . ?
C18 C17 C16 119.4(6) . . ?
C18 C17 H17A 120.3 . . ?
C16 C17 H17A 120.3 . . ?
C17 C18 C13 118.1(6) . . ?
C17 C18 H18A 121.0 . . ?
C13 C18 H18A 121.0 . . ?
C15A C14A H14B 120.7 . . ?
C14A C15A H15B 121.2 . . ?
C18A C17A H17B 118.8 . . ?
C17A C18A H18B 119.0 . . ?
O3 C19 Ru1 176.4(3) . . ?
C21 C20 C25 118.6(3) . . ?
C21 C20 P1 119.8(2) . . ?
C25 C20 P1 121.6(2) . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C21 C22 C23 120.0(3) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C23 C24 C25 120.3(3) . . ?
C23 C24 H24A 119.8 . . ?
C25 C24 H24A 119.8 . . ?
C24 C25 C20 120.4(3) . . ?
C24 C25 H25A 119.8 . . ?
C20 C25 H25A 119.8 . . ?
C27 C26 C31 118.8(3) . . ?
C27 C26 P1 120.7(2) . . ?
C31 C26 P1 120.5(2) . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27A 119.9 . . ?
C28 C27 H27A 119.9 . . ?
C29 C28 C27 120.7(3) . . ?
C29 C28 H28A 119.6 . . ?
C27 C28 H28A 119.6 . . ?
C28 C29 C30 119.5(3) . . ?
C28 C29 H29A 120.2 . . ?
C30 C29 H29A 120.2 . . ?
C31 C30 C29 120.6(3) . . ?
C31 C30 H30A 119.7 . . ?
C29 C30 H30A 119.7 . . ?
C30 C31 C26 120.2(3) . . ?
C30 C31 H31A 119.9 . . ?
C26 C31 H31A 119.9 . . ?
C33 C32 C37 118.0(3) . . ?
C33 C32 P1 124.8(2) . . ?
C37 C32 P1 117.1(2) . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33A 119.7 . . ?
C32 C33 H33A 119.7 . . ?
C35 C34 C33 120.5(3) . . ?
C35 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
C36 C35 C34 119.5(3) . . ?
C36 C35 H35A 120.3 . . ?
C34 C35 H35A 120.3 . . ?
C35 C36 C37 120.2(3) . . ?
C35 C36 H36A 119.9 . . ?
C37 C36 H36A 119.9 . . ?
C36 C37 C32 121.2(3) . . ?
C36 C37 H37A 119.4 . . ?
C32 C37 H37A 119.4 . . ?
C43 C38 C39 118.8(3) . . ?
C43 C38 P2 124.5(2) . . ?
C39 C38 P2 116.5(2) . . ?
C40 C39 C38 120.2(3) . . ?
C40 C39 H39A 119.9 . . ?
C38 C39 H39A 119.9 . . ?
C41 C40 C39 120.2(3) . . ?
C41 C40 H40A 119.9 . . ?
C39 C40 H40A 119.9 . . ?
C40 C41 C42 120.1(3) . . ?
C40 C41 H41A 119.9 . . ?
C42 C41 H41A 119.9 . . ?
C41 C42 C43 120.3(3) . . ?
C41 C42 H42A 119.9 . . ?
C43 C42 H42A 119.9 . . ?
C38 C43 C42 120.3(3) . . ?
C38 C43 H43A 119.8 . . ?
C42 C43 H43A 119.8 . . ?
C49 C44 C45 118.8(3) . . ?
C49 C44 P2 120.7(2) . . ?
C45 C44 P2 120.4(2) . . ?
C46 C45 C44 120.8(3) . . ?
C46 C45 H45A 119.6 . . ?
C44 C45 H45A 119.6 . . ?
C45 C46 C47 120.2(3) . . ?
C45 C46 H46A 119.9 . . ?
C47 C46 H46A 119.9 . . ?
C48 C47 C46 119.3(3) . . ?
C48 C47 H47A 120.4 . . ?
C46 C47 H47A 120.4 . . ?
C47 C48 C49 120.5(3) . . ?
C47 C48 H48A 119.7 . . ?
C49 C48 H48A 119.7 . . ?
C44 C49 C48 120.4(3) . . ?
C44 C49 H49A 119.8 . . ?
C48 C49 H49A 119.8 . . ?
C55 C50 C51 119.1(3) . . ?
C55 C50 P2 121.2(2) . . ?
C51 C50 P2 119.6(2) . . ?
C52 C51 C50 120.1(3) . . ?
C52 C51 H51A 120.0 . . ?
C50 C51 H51A 120.0 . . ?
C53 C52 C51 120.1(3) . . ?
C53 C52 H52A 119.9 . . ?
C51 C52 H52A 119.9 . . ?
C52 C53 C54 120.5(3) . . ?
C52 C53 H53A 119.8 . . ?
C54 C53 H53A 119.8 . . ?
C53 C54 C55 120.2(3) . . ?
C53 C54 H54A 119.9 . . ?
C55 C54 H54A 119.9 . . ?
C50 C55 C54 120.0(3) . . ?
C50 C55 H55A 120.0 . . ?
C54 C55 H55A 120.0 . . ?
C1 N1 N2 118.0(3) . . ?
C1 N1 Ru1 127.7(2) . . ?
N2 N1 Ru1 114.35(18) . . ?
C12 N2 N1 111.4(2) . . ?
C3 O1 Ru1 123.5(2) . . ?
C12 O2 Ru1 110.66(18) . . ?
O60 C61 H61A 109.5 . . ?
O60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C61 O60 H60O 119.3 . . ?

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
C19 Ru1 P1 C20 -32.89(13) . . . . ?
N1 Ru1 P1 C20 153.20(12) . . . . ?
O2 Ru1 P1 C20 -128.57(12) . . . . ?
O1 Ru1 P1 C20 62.79(12) . . . . ?
P2 Ru1 P1 C20 146.7(7) . . . . ?
C19 Ru1 P1 C26 -153.84(13) . . . . ?
N1 Ru1 P1 C26 32.25(13) . . . . ?
O2 Ru1 P1 C26 110.49(12) . . . . ?
O1 Ru1 P1 C26 -58.16(12) . . . . ?
P2 Ru1 P1 C26 25.7(8) . . . . ?
C19 Ru1 P1 C32 83.59(14) . . . . ?
N1 Ru1 P1 C32 -90.31(13) . . . . ?
O2 Ru1 P1 C32 -12.08(12) . . . . ?
O1 Ru1 P1 C32 179.28(12) . . . . ?
P2 Ru1 P1 C32 -96.8(7) . . . . ?
C19 Ru1 P2 C50 37.48(14) . . . . ?
N1 Ru1 P2 C50 -148.61(12) . . . . ?
O2 Ru1 P2 C50 133.17(12) . . . . ?
O1 Ru1 P2 C50 -58.21(12) . . . . ?
P1 Ru1 P2 C50 -142.1(7) . . . . ?
C19 Ru1 P2 C44 156.77(14) . . . . ?
N1 Ru1 P2 C44 -29.32(13) . . . . ?
O2 Ru1 P2 C44 -107.54(12) . . . . ?
O1 Ru1 P2 C44 61.07(12) . . . . ?
P1 Ru1 P2 C44 -22.8(8) . . . . ?
C19 Ru1 P2 C38 -81.30(14) . . . . ?
N1 Ru1 P2 C38 92.60(13) . . . . ?
O2 Ru1 P2 C38 14.38(12) . . . . ?
O1 Ru1 P2 C38 -177.00(12) . . . . ?
P1 Ru1 P2 C38 99.1(7) . . . . ?
N1 C1 C2 C3 2.3(5) . . . . ?
N1 C1 C2 C7 -177.4(3) . . . . ?
C1 C2 C3 O1 -2.3(5) . . . . ?
C7 C2 C3 O1 177.5(3) . . . . ?
C1 C2 C3 C4 177.5(3) . . . . ?
C7 C2 C3 C4 -2.8(4) . . . . ?
O1 C3 C4 C5 -178.8(3) . . . . ?
C2 C3 C4 C5 1.4(5) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C4 C5 C6 C7 -1.1(5) . . . . ?
C4 C5 C6 C8 177.8(3) . . . . ?
C5 C6 C7 C11 178.5(3) . . . . ?
C8 C6 C7 C11 -0.4(5) . . . . ?
C5 C6 C7 C2 -0.4(5) . . . . ?
C8 C6 C7 C2 -179.3(3) . . . . ?
C3 C2 C7 C6 2.4(4) . . . . ?
C1 C2 C7 C6 -177.9(3) . . . . ?
C3 C2 C7 C11 -176.5(3) . . . . ?
C1 C2 C7 C11 3.3(4) . . . . ?
C5 C6 C8 C9 -178.7(3) . . . . ?
C7 C6 C8 C9 0.1(5) . . . . ?
C6 C8 C9 C10 0.3(5) . . . . ?
C8 C9 C10 C11 -0.4(6) . . . . ?
C9 C10 C11 C7 0.1(6) . . . . ?
C6 C7 C11 C10 0.3(5) . . . . ?
C2 C7 C11 C10 179.1(3) . . . . ?
O2 C12 C13 C14 -40.9(6) . . . . ?
N2 C12 C13 C14 139.9(5) . . . . ?
O2 C12 C13 C18 128.8(4) . . . . ?
N2 C12 C13 C18 -50.4(5) . . . . ?
C18 C13 C14 C15 8.7(9) . . . . ?
C12 C13 C14 C15 178.3(5) . . . . ?
C13 C14 C15 C16 0.7(11) . . . . ?
C14 C15 C16 C17 -11.4(10) . . . . ?
C15 C16 C17 C18 12.6(10) . . . . ?
C16 C17 C18 C13 -3.6(10) . . . . ?
C14 C13 C18 C17 -6.9(9) . . . . ?
C12 C13 C18 C17 -176.8(5) . . . . ?
N1 Ru1 C19 O3 -15(5) . . . . ?
O2 Ru1 C19 O3 -28(4) . . . . ?
O1 Ru1 C19 O3 152(4) . . . . ?
P2 Ru1 C19 O3 62(4) . . . . ?
P1 Ru1 C19 O3 -118(4) . . . . ?
C26 P1 C20 C21 96.1(2) . . . . ?
C32 P1 C20 C21 -153.1(2) . . . . ?
Ru1 P1 C20 C21 -30.8(3) . . . . ?
C26 P1 C20 C25 -84.9(3) . . . . ?
C32 P1 C20 C25 25.9(3) . . . . ?
Ru1 P1 C20 C25 148.2(2) . . . . ?
C25 C20 C21 C22 -1.7(4) . . . . ?
P1 C20 C21 C22 177.4(2) . . . . ?
C20 C21 C22 C23 -0.7(5) . . . . ?
C21 C22 C23 C24 1.8(5) . . . . ?
C22 C23 C24 C25 -0.5(5) . . . . ?
C23 C24 C25 C20 -2.0(5) . . . . ?
C21 C20 C25 C24 3.0(4) . . . . ?
P1 C20 C25 C24 -176.0(2) . . . . ?
C20 P1 C26 C27 -14.1(3) . . . . ?
C32 P1 C26 C27 -121.7(2) . . . . ?
Ru1 P1 C26 C27 112.7(2) . . . . ?
C20 P1 C26 C31 168.5(2) . . . . ?
C32 P1 C26 C31 60.9(3) . . . . ?
Ru1 P1 C26 C31 -64.7(3) . . . . ?
C31 C26 C27 C28 -0.7(4) . . . . ?
P1 C26 C27 C28 -178.2(2) . . . . ?
C26 C27 C28 C29 0.3(5) . . . . ?
C27 C28 C29 C30 0.0(5) . . . . ?
C28 C29 C30 C31 0.1(5) . . . . ?
C29 C30 C31 C26 -0.5(5) . . . . ?
C27 C26 C31 C30 0.9(4) . . . . ?
P1 C26 C31 C30 178.3(2) . . . . ?
C20 P1 C32 C33 -128.4(3) . . . . ?
C26 P1 C32 C33 -19.6(3) . . . . ?
Ru1 P1 C32 C33 107.7(2) . . . . ?
C20 P1 C32 C37 53.6(3) . . . . ?
C26 P1 C32 C37 162.4(2) . . . . ?
Ru1 P1 C32 C37 -70.3(2) . . . . ?
C37 C32 C33 C34 -1.9(4) . . . . ?
P1 C32 C33 C34 -179.9(2) . . . . ?
C32 C33 C34 C35 0.2(5) . . . . ?
C33 C34 C35 C36 0.8(5) . . . . ?
C34 C35 C36 C37 0.0(5) . . . . ?
C35 C36 C37 C32 -1.8(5) . . . . ?
C33 C32 C37 C36 2.7(4) . . . . ?
P1 C32 C37 C36 -179.2(2) . . . . ?
C50 P2 C38 C43 98.5(3) . . . . ?
C44 P2 C38 C43 -7.5(3) . . . . ?
Ru1 P2 C38 C43 -134.4(3) . . . . ?
C50 P2 C38 C39 -77.9(3) . . . . ?
C44 P2 C38 C39 176.1(2) . . . . ?
Ru1 P2 C38 C39 49.2(3) . . . . ?
C43 C38 C39 C40 -2.0(5) . . . . ?
P2 C38 C39 C40 174.6(2) . . . . ?
C38 C39 C40 C41 1.3(5) . . . . ?
C39 C40 C41 C42 0.6(5) . . . . ?
C40 C41 C42 C43 -1.7(5) . . . . ?
C39 C38 C43 C42 0.9(5) . . . . ?
P2 C38 C43 C42 -175.4(3) . . . . ?
C41 C42 C43 C38 0.9(5) . . . . ?
C50 P2 C44 C49 23.2(3) . . . . ?
C38 P2 C44 C49 129.4(2) . . . . ?
Ru1 P2 C44 C49 -104.2(2) . . . . ?
C50 P2 C44 C45 -160.4(2) . . . . ?
C38 P2 C44 C45 -54.2(3) . . . . ?
Ru1 P2 C44 C45 72.2(2) . . . . ?
C49 C44 C45 C46 -2.5(4) . . . . ?
P2 C44 C45 C46 -179.0(2) . . . . ?
C44 C45 C46 C47 0.8(5) . . . . ?
C45 C46 C47 C48 1.8(5) . . . . ?
C46 C47 C48 C49 -2.7(5) . . . . ?
C45 C44 C49 C48 1.6(4) . . . . ?
P2 C44 C49 C48 178.1(2) . . . . ?
C47 C48 C49 C44 0.9(5) . . . . ?
C44 P2 C50 C55 -102.4(3) . . . . ?
C38 P2 C50 C55 148.7(2) . . . . ?
Ru1 P2 C50 C55 23.7(3) . . . . ?
C44 P2 C50 C51 74.4(2) . . . . ?
C38 P2 C50 C51 -34.5(3) . . . . ?
Ru1 P2 C50 C51 -159.6(2) . . . . ?
C55 C50 C51 C52 -0.5(4) . . . . ?
P2 C50 C51 C52 -177.3(2) . . . . ?
C50 C51 C52 C53 -0.1(5) . . . . ?
C51 C52 C53 C54 0.7(5) . . . . ?
C52 C53 C54 C55 -0.7(5) . . . . ?
C51 C50 C55 C54 0.6(4) . . . . ?
P2 C50 C55 C54 177.3(2) . . . . ?
C53 C54 C55 C50 0.0(5) . . . . ?
C2 C1 N1 N2 179.1(3) . . . . ?
C2 C1 N1 Ru1 0.4(4) . . . . ?
C19 Ru1 N1 C1 165.6(8) . . . . ?
O2 Ru1 N1 C1 178.8(3) . . . . ?
O1 Ru1 N1 C1 -2.2(2) . . . . ?
P2 Ru1 N1 C1 88.1(2) . . . . ?
P1 Ru1 N1 C1 -91.6(2) . . . . ?
C19 Ru1 N1 N2 -13.2(10) . . . . ?
O2 Ru1 N1 N2 0.07(18) . . . . ?
O1 Ru1 N1 N2 179.08(19) . . . . ?
P2 Ru1 N1 N2 -90.63(18) . . . . ?
P1 Ru1 N1 N2 89.61(18) . . . . ?
O2 C12 N2 N1 -1.0(4) . . . . ?
C13 C12 N2 N1 178.2(3) . . . . ?
C1 N1 N2 C12 -178.5(3) . . . . ?
Ru1 N1 N2 C12 0.4(3) . . . . ?
C2 C3 O1 Ru1 -0.5(4) . . . . ?
C4 C3 O1 Ru1 179.76(19) . . . . ?
C19 Ru1 O1 C3 -176.5(2) . . . . ?
N1 Ru1 O1 C3 2.2(2) . . . . ?
O2 Ru1 O1 C3 7.1(5) . . . . ?
P2 Ru1 O1 C3 -85.8(2) . . . . ?
P1 Ru1 O1 C3 92.1(2) . . . . ?
N2 C12 O2 Ru1 1.0(4) . . . . ?
C13 C12 O2 Ru1 -178.1(2) . . . . ?
C19 Ru1 O2 C12 178.04(19) . . . . ?
N1 Ru1 O2 C12 -0.53(18) . . . . ?
O1 Ru1 O2 C12 -5.5(5) . . . . ?
P2 Ru1 O2 C12 87.34(18) . . . . ?
P1 Ru1 O2 C12 -90.54(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        60.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.064
####################################################################### 
# 
# 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_ndb2
_database_code_depnum_ccdc_archive 'CCDC 897084'
_audit_update_record             
;
2012-08-21 deposited with the CCDC.
2015-12-08 downloaded from the CCDC.
;
#TrackingRef 'ndb.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H43 Cl2 N2 O2 P2 Ru'
_chemical_formula_weight         985.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8342(13)
_cell_length_b                   12.5577(14)
_cell_length_c                   17.382(2)
_cell_angle_alpha                76.856(8)
_cell_angle_beta                 86.871(8)
_cell_angle_gamma                86.714(8)
_cell_volume                     2509.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    960
_cell_measurement_theta_min      3.62
_cell_measurement_theta_max      62.12

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1010
_exptl_absorpt_coefficient_mu    4.430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6657
_exptl_absorpt_correction_T_max  0.9166
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER GADDS D8 Discover'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56569
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         60.00
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_reflns_number_total             7277
_reflns_number_gt                6218
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'FRAMBO (BRUKER-NONIUS, 2003)'
_computing_cell_refinement       
;
CELL-NOW (Sheldrick, 2003) and SAINT (BRUKER-NONIUS, 2003)
;
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0407P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7277
_refine_ls_number_parameters     569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0676
_refine_ls_wR_factor_gt          0.0666
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.268954(14) 0.082709(14) 0.204382(10) 0.01082(7) Uani 1 1 d . . .
P1 P 0.26658(5) 0.23560(5) 0.09120(3) 0.01310(13) Uani 1 1 d . . .
P2 P 0.27469(5) -0.07401(5) 0.31533(4) 0.01296(13) Uani 1 1 d . . .
Cl1 Cl 0.09412(5) 0.14775(5) 0.24911(4) 0.01967(14) Uani 1 1 d . . .
Cl2 Cl 0.20930(5) -0.03324(4) 0.12786(3) 0.01719(13) Uani 1 1 d . . .
C1 C 0.3184(2) 0.24209(19) 0.30621(14) 0.0154(5) Uani 1 1 d . . .
H1 H 0.2380 0.2471 0.3108 0.019 Uiso 1 1 calc R . .
C2 C 0.3729(2) 0.31483(19) 0.34600(14) 0.0160(5) Uani 1 1 d . . .
C3 C 0.3021(2) 0.35631(19) 0.40454(14) 0.0180(5) Uani 1 1 d . . .
C4 C 0.3395(2) 0.4444(2) 0.43466(15) 0.0219(6) Uani 1 1 d . . .
C5 C 0.4451(2) 0.4884(2) 0.40764(16) 0.0250(6) Uani 1 1 d . . .
H5 H 0.4689 0.5484 0.4266 0.030 Uiso 1 1 calc R . .
C6 C 0.5134(2) 0.4475(2) 0.35542(16) 0.0256(6) Uani 1 1 d . . .
H6 H 0.5854 0.4769 0.3399 0.031 Uiso 1 1 calc R . .
C7 C 0.4782(2) 0.3604(2) 0.32347(16) 0.0210(6) Uani 1 1 d . . .
C8 C 0.1965(2) 0.3130(2) 0.43461(15) 0.0209(6) Uani 1 1 d . . .
H8 H 0.1706 0.2527 0.4170 0.025 Uiso 1 1 calc R . .
C9 C 0.1310(2) 0.3561(2) 0.48860(16) 0.0285(6) Uani 1 1 d . . .
H9 H 0.0602 0.3258 0.5073 0.034 Uiso 1 1 calc R . .
C10 C 0.1670(3) 0.4447(2) 0.51672(16) 0.0316(7) Uani 1 1 d . . .
H10 H 0.1205 0.4748 0.5535 0.038 Uiso 1 1 calc R . .
C11 C 0.2699(2) 0.4868(2) 0.49040(15) 0.0269(6) Uani 1 1 d . . .
H11 H 0.2950 0.5458 0.5100 0.032 Uiso 1 1 calc R . .
C12 C 0.50421(19) 0.08656(18) 0.21244(14) 0.0131(5) Uani 1 1 d . . .
C13 C 0.6262(2) 0.06220(18) 0.19766(14) 0.0152(5) Uani 1 1 d . . .
C14 C 0.7071(2) 0.0868(2) 0.24572(16) 0.0211(6) Uani 1 1 d . . .
H14 H 0.6842 0.1184 0.2892 0.025 Uiso 1 1 calc R . .
C15 C 0.8202(2) 0.0650(2) 0.22968(16) 0.0236(6) Uani 1 1 d . . .
H15 H 0.8753 0.0810 0.2627 0.028 Uiso 1 1 calc R . .
C16 C 0.8547(2) 0.0200(2) 0.16602(16) 0.0222(6) Uani 1 1 d . . .
H16 H 0.9330 0.0060 0.1552 0.027 Uiso 1 1 calc R . .
C17 C 0.7750(2) -0.0043(2) 0.11828(16) 0.0207(6) Uani 1 1 d . . .
H17 H 0.7983 -0.0347 0.0743 0.025 Uiso 1 1 calc R . .
C18 C 0.6605(2) 0.01567(19) 0.13473(15) 0.0185(5) Uani 1 1 d . . .
H18 H 0.6055 -0.0027 0.1026 0.022 Uiso 1 1 calc R . .
C19 C 0.2328(2) 0.36948(19) 0.11333(14) 0.0165(5) Uani 1 1 d . . .
C20 C 0.3050(2) 0.41408(19) 0.15706(14) 0.0171(5) Uani 1 1 d . . .
H20 H 0.3744 0.3762 0.1735 0.021 Uiso 1 1 calc R . .
C21 C 0.2758(2) 0.5137(2) 0.17679(15) 0.0233(6) Uani 1 1 d . . .
H21 H 0.3257 0.5437 0.2064 0.028 Uiso 1 1 calc R . .
C22 C 0.1752(2) 0.5691(2) 0.15356(17) 0.0288(6) Uani 1 1 d . . .
H22 H 0.1552 0.6366 0.1677 0.035 Uiso 1 1 calc R . .
C23 C 0.1032(2) 0.5260(2) 0.10945(18) 0.0321(7) Uani 1 1 d . . .
H23 H 0.0344 0.5648 0.0926 0.039 Uiso 1 1 calc R . .
C24 C 0.1310(2) 0.4265(2) 0.08984(16) 0.0245(6) Uani 1 1 d . . .
H24 H 0.0807 0.3970 0.0603 0.029 Uiso 1 1 calc R . .
C25 C 0.1687(2) 0.22926(19) 0.01501(14) 0.0160(5) Uani 1 1 d . . .
C26 C 0.1953(2) 0.2735(2) -0.06448(15) 0.0194(5) Uani 1 1 d . . .
H26 H 0.2641 0.3098 -0.0793 0.023 Uiso 1 1 calc R . .
C27 C 0.1219(2) 0.2648(2) -0.12196(16) 0.0228(6) Uani 1 1 d . . .
H27 H 0.1403 0.2955 -0.1761 0.027 Uiso 1 1 calc R . .
C28 C 0.0218(2) 0.21168(19) -0.10083(15) 0.0212(6) Uani 1 1 d . . .
H28 H -0.0266 0.2030 -0.1406 0.025 Uiso 1 1 calc R . .
C29 C -0.0076(2) 0.1714(2) -0.02220(16) 0.0226(6) Uani 1 1 d . . .
H29 H -0.0780 0.1378 -0.0077 0.027 Uiso 1 1 calc R . .
C30 C 0.0656(2) 0.1798(2) 0.03615(16) 0.0200(6) Uani 1 1 d . . .
H30 H 0.0452 0.1518 0.0903 0.024 Uiso 1 1 calc R . .
C31 C 0.4037(2) 0.24541(19) 0.03695(14) 0.0155(5) Uani 1 1 d . . .
C32 C 0.4764(2) 0.3307(2) 0.02891(16) 0.0234(6) Uani 1 1 d . . .
H32 H 0.4549 0.3919 0.0509 0.028 Uiso 1 1 calc R . .
C33 C 0.5810(2) 0.3263(2) -0.01140(17) 0.0289(6) Uani 1 1 d . . .
H33 H 0.6310 0.3841 -0.0159 0.035 Uiso 1 1 calc R . .
C34 C 0.6125(2) 0.2393(2) -0.04466(16) 0.0254(6) Uani 1 1 d . . .
H34 H 0.6838 0.2372 -0.0723 0.030 Uiso 1 1 calc R . .
C35 C 0.5399(2) 0.1546(2) -0.03773(15) 0.0194(5) Uani 1 1 d . . .
H35 H 0.5611 0.0948 -0.0613 0.023 Uiso 1 1 calc R . .
C36 C 0.43691(19) 0.15684(19) 0.00331(14) 0.0162(5) Uani 1 1 d . . .
H36 H 0.3883 0.0977 0.0087 0.019 Uiso 1 1 calc R . .
C37 C 0.0554(2) -0.1361(2) 0.30409(14) 0.0187(5) Uani 1 1 d . . .
H37 H 0.0364 -0.0598 0.2938 0.022 Uiso 1 1 calc R . .
C38 C -0.0286(2) -0.2097(2) 0.30520(15) 0.0215(6) Uani 1 1 d . . .
H38 H -0.1048 -0.1837 0.2963 0.026 Uiso 1 1 calc R . .
C39 C -0.0009(2) -0.3201(2) 0.31925(15) 0.0227(6) Uani 1 1 d . . .
H39 H -0.0579 -0.3701 0.3184 0.027 Uiso 1 1 calc R . .
C40 C 0.1086(2) -0.3590(2) 0.33454(15) 0.0245(6) Uani 1 1 d . . .
H40 H 0.1269 -0.4355 0.3455 0.029 Uiso 1 1 calc R . .
C41 C 0.1928(2) -0.2847(2) 0.33378(15) 0.0198(5) Uani 1 1 d . . .
H41 H 0.2685 -0.3112 0.3443 0.024 Uiso 1 1 calc R . .
C42 C 0.1670(2) -0.17354(19) 0.31794(14) 0.0155(5) Uani 1 1 d . . .
C43 C 0.40772(19) -0.15589(18) 0.31772(14) 0.0146(5) Uani 1 1 d . . .
C44 C 0.4451(2) -0.18747(19) 0.24814(15) 0.0192(5) Uani 1 1 d . . .
H44 H 0.4006 -0.1672 0.2028 0.023 Uiso 1 1 calc R . .
C45 C 0.5464(2) -0.2481(2) 0.24440(16) 0.0249(6) Uani 1 1 d . . .
H45 H 0.5702 -0.2701 0.1971 0.030 Uiso 1 1 calc R . .
C46 C 0.6127(2) -0.2763(2) 0.31022(17) 0.0250(6) Uani 1 1 d . . .
H46 H 0.6831 -0.3158 0.3075 0.030 Uiso 1 1 calc R . .
C47 C 0.5761(2) -0.2467(2) 0.37934(16) 0.0241(6) Uani 1 1 d . . .
H47 H 0.6211 -0.2667 0.4244 0.029 Uiso 1 1 calc R . .
C48 C 0.4733(2) -0.18751(19) 0.38374(15) 0.0185(5) Uani 1 1 d . . .
H48 H 0.4481 -0.1688 0.4320 0.022 Uiso 1 1 calc R . .
C49 C 0.2592(2) -0.03850(19) 0.41150(15) 0.0173(5) Uani 1 1 d . . .
C50 C 0.1626(2) -0.0606(2) 0.46068(15) 0.0239(6) Uani 1 1 d . . .
H50 H 0.1043 -0.1000 0.4460 0.029 Uiso 1 1 calc R . .
C51 C 0.1508(2) -0.0254(2) 0.53110(16) 0.0308(7) Uani 1 1 d . . .
H51 H 0.0845 -0.0411 0.5642 0.037 Uiso 1 1 calc R . .
C52 C 0.2346(2) 0.0322(2) 0.55328(16) 0.0281(6) Uani 1 1 d . . .
H52 H 0.2258 0.0569 0.6011 0.034 Uiso 1 1 calc R . .
C53 C 0.3315(2) 0.0536(2) 0.50522(15) 0.0241(6) Uani 1 1 d . . .
H53 H 0.3901 0.0918 0.5208 0.029 Uiso 1 1 calc R . .
C54 C 0.3439(2) 0.01975(19) 0.43449(15) 0.0195(5) Uani 1 1 d . . .
H54 H 0.4101 0.0362 0.4015 0.023 Uiso 1 1 calc R . .
N1 N 0.47532(16) 0.15099(16) 0.26123(12) 0.0158(4) Uani 1 1 d . . .
N2 N 0.35801(15) 0.17196(15) 0.26582(11) 0.0131(4) Uani 1 1 d . . .
O1 O 0.54995(14) 0.33392(14) 0.26733(11) 0.0274(4) Uani 1 1 d . . .
H1A H 0.5338 0.2732 0.2593 0.041 Uiso 1 1 calc R . .
O2 O 0.43265(12) 0.04542(12) 0.17579(9) 0.0136(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O2 2.0287(15) . ?
Ru1 N2 2.0760(19) . ?
Ru1 Cl1 2.3392(6) . ?
Ru1 Cl2 2.3428(6) . ?
Ru1 P1 2.4164(7) . ?
Ru1 P2 2.4228(7) . ?
P1 C25 1.824(2) . ?
P1 C19 1.826(2) . ?
P1 C31 1.827(2) . ?
P2 C49 1.823(2) . ?
P2 C43 1.827(2) . ?
P2 C42 1.828(2) . ?
C1 N2 1.299(3) . ?
C1 C2 1.460(3) . ?
C1 H1 0.9500 . ?
C2 C7 1.400(4) . ?
C2 C3 1.451(3) . ?
C3 C8 1.417(4) . ?
C3 C4 1.428(3) . ?
C4 C5 1.409(4) . ?
C4 C11 1.414(4) . ?
C5 C6 1.351(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.425(4) . ?
C6 H6 0.9500 . ?
C7 O1 1.345(3) . ?
C8 C9 1.371(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.408(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.370(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 O2 1.284(3) . ?
C12 N1 1.319(3) . ?
C12 C13 1.479(3) . ?
C13 C18 1.385(3) . ?
C13 C14 1.396(3) . ?
C14 C15 1.377(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.393(3) . ?
C19 C24 1.397(4) . ?
C20 C21 1.391(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.376(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.393(4) . ?
C25 C30 1.394(4) . ?
C26 C27 1.386(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.390(3) . ?
C31 C36 1.398(3) . ?
C32 C33 1.393(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.372(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.391(4) . ?
C37 C38 1.392(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.376(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.376(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.401(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.380(3) . ?
C41 H41 0.9500 . ?
C43 C48 1.390(3) . ?
C43 C44 1.398(3) . ?
C44 C45 1.389(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.377(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.397(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.391(4) . ?
C49 C54 1.400(3) . ?
C50 C51 1.390(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.381(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.383(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.387(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
N1 N2 1.399(3) . ?
O1 H1A 0.8400 . ?

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
O2 Ru1 N2 77.30(7) . . ?
O2 Ru1 Cl1 169.59(4) . . ?
N2 Ru1 Cl1 92.33(5) . . ?
O2 Ru1 Cl2 89.79(4) . . ?
N2 Ru1 Cl2 167.04(5) . . ?
Cl1 Ru1 Cl2 100.59(2) . . ?
O2 Ru1 P1 89.73(5) . . ?
N2 Ru1 P1 90.16(6) . . ?
Cl1 Ru1 P1 89.36(2) . . ?
Cl2 Ru1 P1 90.87(2) . . ?
O2 Ru1 P2 88.91(5) . . ?
N2 Ru1 P2 90.69(6) . . ?
Cl1 Ru1 P2 92.19(2) . . ?
Cl2 Ru1 P2 87.94(2) . . ?
P1 Ru1 P2 178.19(2) . . ?
C25 P1 C19 103.88(11) . . ?
C25 P1 C31 102.69(11) . . ?
C19 P1 C31 106.47(11) . . ?
C25 P1 Ru1 116.14(8) . . ?
C19 P1 Ru1 115.42(8) . . ?
C31 P1 Ru1 111.03(8) . . ?
C49 P2 C43 105.14(11) . . ?
C49 P2 C42 104.86(11) . . ?
C43 P2 C42 103.49(11) . . ?
C49 P2 Ru1 113.91(8) . . ?
C43 P2 Ru1 112.93(8) . . ?
C42 P2 Ru1 115.37(8) . . ?
N2 C1 C2 132.7(2) . . ?
N2 C1 H1 113.6 . . ?
C2 C1 H1 113.6 . . ?
C7 C2 C3 118.2(2) . . ?
C7 C2 C1 125.4(2) . . ?
C3 C2 C1 115.5(2) . . ?
C8 C3 C4 117.4(2) . . ?
C8 C3 C2 123.2(2) . . ?
C4 C3 C2 119.4(2) . . ?
C5 C4 C11 121.0(2) . . ?
C5 C4 C3 119.3(2) . . ?
C11 C4 C3 119.7(2) . . ?
C6 C5 C4 121.6(2) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
O1 C7 C2 124.7(2) . . ?
O1 C7 C6 114.3(2) . . ?
C2 C7 C6 120.9(2) . . ?
C9 C8 C3 121.4(2) . . ?
C9 C8 H8 119.3 . . ?
C3 C8 H8 119.3 . . ?
C8 C9 C10 121.0(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 119.2(3) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C4 121.3(2) . . ?
C10 C11 H11 119.4 . . ?
C4 C11 H11 119.4 . . ?
O2 C12 N1 123.8(2) . . ?
O2 C12 C13 118.0(2) . . ?
N1 C12 C13 118.2(2) . . ?
C18 C13 C14 119.7(2) . . ?
C18 C13 C12 119.5(2) . . ?
C14 C13 C12 120.8(2) . . ?
C15 C14 C13 119.5(2) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 120.8(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 119.8(2) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 119.8(2) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 120.3(2) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C24 118.8(2) . . ?
C20 C19 P1 120.82(18) . . ?
C24 C19 P1 120.27(18) . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.8(2) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C19 120.3(2) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
C26 C25 C30 119.2(2) . . ?
C26 C25 P1 120.92(18) . . ?
C30 C25 P1 119.90(19) . . ?
C27 C26 C25 120.3(2) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 120.1(2) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.1(2) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 120.0(2) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C36 118.9(2) . . ?
C32 C31 P1 125.53(19) . . ?
C36 C31 P1 115.57(17) . . ?
C31 C32 C33 119.9(2) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.7(2) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 119.7(2) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 120.3(2) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C31 120.5(2) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C42 C37 C38 120.4(2) . . ?
C42 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C39 C38 C37 119.8(2) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 120.6(2) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C39 C40 C41 119.3(2) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C42 C41 C40 120.7(2) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C37 119.0(2) . . ?
C41 C42 P2 122.00(19) . . ?
C37 C42 P2 118.97(18) . . ?
C48 C43 C44 118.7(2) . . ?
C48 C43 P2 124.10(19) . . ?
C44 C43 P2 117.22(18) . . ?
C45 C44 C43 121.0(2) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C46 119.7(2) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C47 C46 C45 119.8(2) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 120.6(2) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C43 C48 C47 120.2(2) . . ?
C43 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C50 C49 C54 118.6(2) . . ?
C50 C49 P2 122.34(19) . . ?
C54 C49 P2 118.93(19) . . ?
C51 C50 C49 120.6(2) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C52 C51 C50 120.5(3) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C51 C52 C53 119.4(2) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C52 C53 C54 120.6(2) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C53 C54 C49 120.3(2) . . ?
C53 C54 H54 119.8 . . ?
C49 C54 H54 119.8 . . ?
C12 N1 N2 111.81(18) . . ?
C1 N2 N1 118.41(19) . . ?
C1 N2 Ru1 128.32(16) . . ?
N1 N2 Ru1 113.27(13) . . ?
C7 O1 H1A 109.5 . . ?
C12 O2 Ru1 113.41(14) . . ?

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
O2 Ru1 P1 C25 116.68(10) . . . . ?
N2 Ru1 P1 C25 -166.02(10) . . . . ?
Cl1 Ru1 P1 C25 -73.69(9) . . . . ?
Cl2 Ru1 P1 C25 26.89(9) . . . . ?
P2 Ru1 P1 C25 75.7(7) . . . . ?
O2 Ru1 P1 C19 -121.38(10) . . . . ?
N2 Ru1 P1 C19 -44.09(10) . . . . ?
Cl1 Ru1 P1 C19 48.25(9) . . . . ?
Cl2 Ru1 P1 C19 148.83(9) . . . . ?
P2 Ru1 P1 C19 -162.4(6) . . . . ?
O2 Ru1 P1 C31 -0.12(9) . . . . ?
N2 Ru1 P1 C31 77.18(10) . . . . ?
Cl1 Ru1 P1 C31 169.51(8) . . . . ?
Cl2 Ru1 P1 C31 -89.91(8) . . . . ?
P2 Ru1 P1 C31 -41.1(7) . . . . ?
O2 Ru1 P2 C49 114.75(9) . . . . ?
N2 Ru1 P2 C49 37.48(10) . . . . ?
Cl1 Ru1 P2 C49 -54.89(9) . . . . ?
Cl2 Ru1 P2 C49 -155.41(9) . . . . ?
P1 Ru1 P2 C49 155.8(7) . . . . ?
O2 Ru1 P2 C43 -5.11(9) . . . . ?
N2 Ru1 P2 C43 -82.39(10) . . . . ?
Cl1 Ru1 P2 C43 -174.75(8) . . . . ?
Cl2 Ru1 P2 C43 84.73(8) . . . . ?
P1 Ru1 P2 C43 35.9(7) . . . . ?
O2 Ru1 P2 C42 -123.86(10) . . . . ?
N2 Ru1 P2 C42 158.86(10) . . . . ?
Cl1 Ru1 P2 C42 66.50(9) . . . . ?
Cl2 Ru1 P2 C42 -34.03(9) . . . . ?
P1 Ru1 P2 C42 -82.9(7) . . . . ?
N2 C1 C2 C7 29.1(4) . . . . ?
N2 C1 C2 C3 -162.0(3) . . . . ?
C7 C2 C3 C8 -176.9(2) . . . . ?
C1 C2 C3 C8 13.3(3) . . . . ?
C7 C2 C3 C4 2.5(3) . . . . ?
C1 C2 C3 C4 -167.3(2) . . . . ?
C8 C3 C4 C5 178.7(2) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C8 C3 C4 C11 -2.0(4) . . . . ?
C2 C3 C4 C11 178.6(2) . . . . ?
C11 C4 C5 C6 178.9(3) . . . . ?
C3 C4 C5 C6 -1.8(4) . . . . ?
C4 C5 C6 C7 2.5(4) . . . . ?
C3 C2 C7 O1 -176.6(2) . . . . ?
C1 C2 C7 O1 -7.9(4) . . . . ?
C3 C2 C7 C6 -1.8(4) . . . . ?
C1 C2 C7 C6 166.9(2) . . . . ?
C5 C6 C7 O1 174.7(2) . . . . ?
C5 C6 C7 C2 -0.7(4) . . . . ?
C4 C3 C8 C9 2.1(4) . . . . ?
C2 C3 C8 C9 -178.5(2) . . . . ?
C3 C8 C9 C10 -0.6(4) . . . . ?
C8 C9 C10 C11 -1.0(4) . . . . ?
C9 C10 C11 C4 1.1(4) . . . . ?
C5 C4 C11 C10 179.8(3) . . . . ?
C3 C4 C11 C10 0.4(4) . . . . ?
O2 C12 C13 C18 12.8(3) . . . . ?
N1 C12 C13 C18 -165.9(2) . . . . ?
O2 C12 C13 C14 -168.1(2) . . . . ?
N1 C12 C13 C14 13.3(3) . . . . ?
C18 C13 C14 C15 0.3(4) . . . . ?
C12 C13 C14 C15 -178.9(2) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
C14 C15 C16 C17 -0.6(4) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
C14 C13 C18 C17 -1.4(4) . . . . ?
C12 C13 C18 C17 177.8(2) . . . . ?
C16 C17 C18 C13 1.5(4) . . . . ?
C25 P1 C19 C20 -166.7(2) . . . . ?
C31 P1 C19 C20 -58.7(2) . . . . ?
Ru1 P1 C19 C20 65.0(2) . . . . ?
C25 P1 C19 C24 16.5(2) . . . . ?
C31 P1 C19 C24 124.5(2) . . . . ?
Ru1 P1 C19 C24 -111.8(2) . . . . ?
C24 C19 C20 C21 -0.1(4) . . . . ?
P1 C19 C20 C21 -176.95(18) . . . . ?
C19 C20 C21 C22 0.3(4) . . . . ?
C20 C21 C22 C23 -0.8(4) . . . . ?
C21 C22 C23 C24 1.2(4) . . . . ?
C22 C23 C24 C19 -1.0(4) . . . . ?
C20 C19 C24 C23 0.4(4) . . . . ?
P1 C19 C24 C23 177.3(2) . . . . ?
C19 P1 C25 C26 85.5(2) . . . . ?
C31 P1 C25 C26 -25.3(2) . . . . ?
Ru1 P1 C25 C26 -146.62(17) . . . . ?
C19 P1 C25 C30 -94.3(2) . . . . ?
C31 P1 C25 C30 154.88(19) . . . . ?
Ru1 P1 C25 C30 33.5(2) . . . . ?
C30 C25 C26 C27 -2.3(3) . . . . ?
P1 C25 C26 C27 177.81(18) . . . . ?
C25 C26 C27 C28 -0.3(4) . . . . ?
C26 C27 C28 C29 2.9(4) . . . . ?
C27 C28 C29 C30 -2.8(4) . . . . ?
C26 C25 C30 C29 2.4(4) . . . . ?
P1 C25 C30 C29 -177.74(18) . . . . ?
C28 C29 C30 C25 0.2(4) . . . . ?
C25 P1 C31 C32 120.5(2) . . . . ?
C19 P1 C31 C32 11.7(3) . . . . ?
Ru1 P1 C31 C32 -114.7(2) . . . . ?
C25 P1 C31 C36 -61.4(2) . . . . ?
C19 P1 C31 C36 -170.21(18) . . . . ?
Ru1 P1 C31 C36 63.40(19) . . . . ?
C36 C31 C32 C33 -0.7(4) . . . . ?
P1 C31 C32 C33 177.4(2) . . . . ?
C31 C32 C33 C34 1.1(4) . . . . ?
C32 C33 C34 C35 -0.4(4) . . . . ?
C33 C34 C35 C36 -0.8(4) . . . . ?
C34 C35 C36 C31 1.3(4) . . . . ?
C32 C31 C36 C35 -0.5(4) . . . . ?
P1 C31 C36 C35 -178.77(19) . . . . ?
C42 C37 C38 C39 -0.7(4) . . . . ?
C37 C38 C39 C40 1.9(4) . . . . ?
C38 C39 C40 C41 -1.6(4) . . . . ?
C39 C40 C41 C42 0.0(4) . . . . ?
C40 C41 C42 C37 1.2(4) . . . . ?
C40 C41 C42 P2 -179.31(19) . . . . ?
C38 C37 C42 C41 -0.8(4) . . . . ?
C38 C37 C42 P2 179.62(19) . . . . ?
C49 P2 C42 C41 -99.3(2) . . . . ?
C43 P2 C42 C41 10.7(2) . . . . ?
Ru1 P2 C42 C41 134.58(18) . . . . ?
C49 P2 C42 C37 80.3(2) . . . . ?
C43 P2 C42 C37 -169.75(19) . . . . ?
Ru1 P2 C42 C37 -45.9(2) . . . . ?
C49 P2 C43 C48 4.4(2) . . . . ?
C42 P2 C43 C48 -105.4(2) . . . . ?
Ru1 P2 C43 C48 129.15(18) . . . . ?
C49 P2 C43 C44 -175.21(18) . . . . ?
C42 P2 C43 C44 75.0(2) . . . . ?
Ru1 P2 C43 C44 -50.42(19) . . . . ?
C48 C43 C44 C45 -0.8(3) . . . . ?
P2 C43 C44 C45 178.80(19) . . . . ?
C43 C44 C45 C46 -1.1(4) . . . . ?
C44 C45 C46 C47 1.9(4) . . . . ?
C45 C46 C47 C48 -0.7(4) . . . . ?
C44 C43 C48 C47 2.0(3) . . . . ?
P2 C43 C48 C47 -177.58(18) . . . . ?
C46 C47 C48 C43 -1.3(4) . . . . ?
C43 P2 C49 C50 -125.8(2) . . . . ?
C42 P2 C49 C50 -17.0(2) . . . . ?
Ru1 P2 C49 C50 110.0(2) . . . . ?
C43 P2 C49 C54 58.7(2) . . . . ?
C42 P2 C49 C54 167.49(19) . . . . ?
Ru1 P2 C49 C54 -65.4(2) . . . . ?
C54 C49 C50 C51 0.0(4) . . . . ?
P2 C49 C50 C51 -175.5(2) . . . . ?
C49 C50 C51 C52 0.1(4) . . . . ?
C50 C51 C52 C53 -0.8(4) . . . . ?
C51 C52 C53 C54 1.3(4) . . . . ?
C52 C53 C54 C49 -1.3(4) . . . . ?
C50 C49 C54 C53 0.6(4) . . . . ?
P2 C49 C54 C53 176.23(19) . . . . ?
O2 C12 N1 N2 -2.1(3) . . . . ?
C13 C12 N1 N2 176.44(19) . . . . ?
C2 C1 N2 N1 5.5(4) . . . . ?
C2 C1 N2 Ru1 -174.4(2) . . . . ?
C12 N1 N2 C1 -173.9(2) . . . . ?
C12 N1 N2 Ru1 6.0(2) . . . . ?
O2 Ru1 N2 C1 174.2(2) . . . . ?
Cl1 Ru1 N2 C1 -4.9(2) . . . . ?
Cl2 Ru1 N2 C1 179.06(17) . . . . ?
P1 Ru1 N2 C1 84.5(2) . . . . ?
P2 Ru1 N2 C1 -97.1(2) . . . . ?
O2 Ru1 N2 N1 -5.79(14) . . . . ?
Cl1 Ru1 N2 N1 175.15(14) . . . . ?
Cl2 Ru1 N2 N1 -0.9(4) . . . . ?
P1 Ru1 N2 N1 -95.48(14) . . . . ?
P2 Ru1 N2 N1 82.93(14) . . . . ?
N1 C12 O2 Ru1 -3.0(3) . . . . ?
C13 C12 O2 Ru1 178.45(15) . . . . ?
N2 Ru1 O2 C12 4.68(15) . . . . ?
Cl1 Ru1 O2 C12 9.9(4) . . . . ?
Cl2 Ru1 O2 C12 -174.23(14) . . . . ?
P1 Ru1 O2 C12 94.90(15) . . . . ?
P2 Ru1 O2 C12 -86.28(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        60.00
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.060


# 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 -0.197 0.375 0.249 208 44 ' '
2 0.197 0.625 0.751 208 45 ' '
_platon_squeeze_details          
;
Electron density pertaining to solvent were found
disordered and could also be partially occupied.
Several solvents such as CHCl3, methanol,
DMSO, and CH2Cl2 were used during synthesis and/
or crystallization. Exact nature of solvent could
not be discerned from the difference Fourier and
hence SQUEEZEd out with PLATON. The electron count
from SQUEEZE closely accounts for either DMSO or
CH2Cl2.
;
####################################################################### 
# 
# 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_twin4
_database_code_depnum_ccdc_archive 'CCDC 897086'
_audit_update_record             
;
2012-08-21 deposited with the CCDC.
2015-12-08 downloaded from the CCDC.
;
#TrackingRef 'twin4.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H45 As2 Cl8 N2 O2 Ru'
_chemical_formula_weight         1312.45

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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8881(8)
_cell_length_b                   12.3931(9)
_cell_length_c                   19.7035(14)
_cell_angle_alpha                83.282(2)
_cell_angle_beta                 79.771(2)
_cell_angle_gamma                73.680(2)
_cell_volume                     2734.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    4127
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      31.91

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1314
_exptl_absorpt_coefficient_mu    1.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5527
_exptl_absorpt_correction_T_max  0.7882
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'APEX II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9544
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         25.00
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_reflns_number_total             9544
_reflns_number_gt                7822
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX-II (BRUKER-NONIUS, 2003)'
_computing_cell_refinement       
;
APEX-II(BRUKER-NONIUS, 2003)
;
_computing_data_reduction        APEX-II
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'Bruker SHELXTL'

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

CELL_NOW indicated two components in the unit cell. Both the components
were used for integration. TWINABS was used for absorbtion correction
as well to separate the twin components. Only the major component was
used for least squares refinement, as the overlap reflection were not
too many. Number of reflections in the first component was good enough
to give over 99 percent completeness.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0847P)²+9.1773P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9544
_refine_ls_number_parameters     648
_refine_ls_number_restraints     202
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1536
_refine_ls_wR_factor_gt          0.1455
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.20747(3) 0.58227(3) 0.192446(18) 0.01372(12) Uani 1 1 d U . .
As1 As 0.26527(4) 0.37692(4) 0.17839(2) 0.01657(14) Uani 1 1 d U . .
As2 As 0.15286(4) 0.78911(4) 0.20434(2) 0.01734(14) Uani 1 1 d U . .
C1 C 0.4399(4) 0.5791(4) 0.2051(2) 0.0178(9) Uani 1 1 d U . .
C2 C 0.5626(4) 0.5905(4) 0.1846(3) 0.0206(10) Uani 1 1 d U . .
C3 C 0.6128(4) 0.5878(5) 0.1167(3) 0.0277(11) Uani 1 1 d U . .
H3 H 0.5688 0.5782 0.0831 0.033 Uiso 1 1 calc R . .
C4 C 0.7268(5) 0.5986(5) 0.0960(3) 0.0315(12) Uani 1 1 d U . .
H4 H 0.7608 0.5959 0.0486 0.038 Uiso 1 1 calc R . .
C5 C 0.7905(5) 0.6134(5) 0.1442(3) 0.0367(13) Uani 1 1 d U . .
H5 H 0.8694 0.6194 0.1306 0.044 Uiso 1 1 calc R . .
C6 C 0.7388(5) 0.6196(6) 0.2129(3) 0.0469(16) Uani 1 1 d U . .
H6 H 0.7826 0.6307 0.2462 0.056 Uiso 1 1 calc R . .
C7 C 0.6246(5) 0.6099(6) 0.2339(3) 0.0392(14) Uani 1 1 d U . .
H7 H 0.5890 0.6163 0.2809 0.047 Uiso 1 1 calc R . .
C8 C 0.2333(4) 0.5369(4) 0.3442(2) 0.0195(10) Uani 1 1 d U . .
H8 H 0.1525 0.5371 0.3476 0.023 Uiso 1 1 calc R . .
C9 C 0.2770(4) 0.5162(4) 0.4112(3) 0.0226(10) Uani 1 1 d U . .
C10 C 0.3922(5) 0.4564(4) 0.4206(3) 0.0256(11) Uani 1 1 d U . .
C11 C 0.4183(6) 0.4204(5) 0.4882(3) 0.0365(13) Uani 1 1 d U . .
H11 H 0.4966 0.3788 0.4943 0.044 Uiso 1 1 calc R . .
C12 C 0.3346(6) 0.4439(6) 0.5441(3) 0.0416(14) Uani 1 1 d U . .
H12 H 0.3546 0.4168 0.5887 0.050 Uiso 1 1 calc R . .
C13 C 0.2168(5) 0.5083(5) 0.5380(3) 0.0327(12) Uani 1 1 d U . .
C14 C 0.1874(5) 0.5470(4) 0.4708(3) 0.0245(10) Uani 1 1 d U . .
C15 C 0.1289(6) 0.5374(6) 0.5962(3) 0.0418(14) Uani 1 1 d U . .
H15 H 0.1480 0.5108 0.6410 0.050 Uiso 1 1 calc R . .
C16 C 0.0186(6) 0.6018(5) 0.5898(3) 0.0413(14) Uani 1 1 d U . .
H16 H -0.0390 0.6200 0.6297 0.050 Uiso 1 1 calc R . .
C17 C -0.0103(5) 0.6416(5) 0.5236(3) 0.0342(12) Uani 1 1 d U . .
H17 H -0.0877 0.6877 0.5191 0.041 Uiso 1 1 calc R . .
C18 C 0.0717(5) 0.6147(4) 0.4656(3) 0.0284(11) Uani 1 1 d U . .
H18 H 0.0503 0.6421 0.4213 0.034 Uiso 1 1 calc R . .
C19 C 0.2527(4) 0.2743(4) 0.2605(3) 0.0209(10) Uani 1 1 d U . .
C20 C 0.1764(5) 0.2054(4) 0.2681(3) 0.0288(11) Uani 1 1 d U . .
H20 H 0.1314 0.2067 0.2326 0.035 Uiso 1 1 calc R . .
C21 C 0.1661(6) 0.1353(5) 0.3270(3) 0.0405(14) Uani 1 1 d U . .
H21 H 0.1145 0.0877 0.3316 0.049 Uiso 1 1 calc R . .
C22 C 0.2294(6) 0.1334(5) 0.3792(3) 0.0394(14) Uani 1 1 d U . .
H22 H 0.2215 0.0845 0.4196 0.047 Uiso 1 1 calc R . .
C23 C 0.3045(5) 0.2023(5) 0.3733(3) 0.0348(12) Uani 1 1 d U . .
H23 H 0.3483 0.2009 0.4094 0.042 Uiso 1 1 calc R . .
C24 C 0.3154(5) 0.2737(4) 0.3139(3) 0.0281(11) Uani 1 1 d U . .
H24 H 0.3658 0.3223 0.3098 0.034 Uiso 1 1 calc R . .
C25 C 0.1880(4) 0.3224(4) 0.1159(2) 0.0217(10) Uani 1 1 d U . .
C26 C 0.0736(5) 0.3790(5) 0.1058(3) 0.0334(12) Uani 1 1 d U . .
H26 H 0.0316 0.4437 0.1301 0.040 Uiso 1 1 calc R . .
C27 C 0.0200(5) 0.3398(5) 0.0592(3) 0.0376(14) Uani 1 1 d U . .
H27 H -0.0584 0.3785 0.0518 0.045 Uiso 1 1 calc R . .
C28 C 0.0800(5) 0.2465(5) 0.0247(3) 0.0353(13) Uani 1 1 d U . .
H28 H 0.0432 0.2209 -0.0071 0.042 Uiso 1 1 calc R . .
C29 C 0.1924(5) 0.1896(5) 0.0353(3) 0.0329(12) Uani 1 1 d U . .
H29 H 0.2328 0.1236 0.0118 0.040 Uiso 1 1 calc R . .
C30 C 0.2482(5) 0.2279(4) 0.0805(3) 0.0257(11) Uani 1 1 d U . .
H30 H 0.3271 0.1893 0.0870 0.031 Uiso 1 1 calc R . .
C31 C 0.4301(4) 0.3307(4) 0.1366(2) 0.0207(10) Uani 1 1 d U . .
C32 C 0.4570(5) 0.3743(4) 0.0692(3) 0.0249(10) Uani 1 1 d U . .
H32 H 0.3950 0.4171 0.0448 0.030 Uiso 1 1 calc R . .
C33 C 0.5739(5) 0.3553(4) 0.0375(3) 0.0272(11) Uani 1 1 d U . .
H33 H 0.5916 0.3837 -0.0089 0.033 Uiso 1 1 calc R . .
C34 C 0.6651(5) 0.2952(5) 0.0733(3) 0.0330(12) Uani 1 1 d U . .
H34 H 0.7452 0.2835 0.0518 0.040 Uiso 1 1 calc R . .
C35 C 0.6389(5) 0.2524(6) 0.1403(3) 0.0403(14) Uani 1 1 d U . .
H35 H 0.7012 0.2111 0.1649 0.048 Uiso 1 1 calc R . .
C36 C 0.5212(5) 0.2696(5) 0.1719(3) 0.0312(12) Uani 1 1 d U . .
H36 H 0.5035 0.2391 0.2178 0.037 Uiso 1 1 calc R . .
C37 C 0.1189(4) 0.8352(4) 0.2985(2) 0.0206(10) Uani 1 1 d U . .
C38 C 0.2110(5) 0.8048(4) 0.3384(3) 0.0250(11) Uani 1 1 d U . .
H38 H 0.2886 0.7652 0.3189 0.030 Uiso 1 1 calc R . .
C39 C 0.1887(5) 0.8325(4) 0.4058(3) 0.0287(11) Uani 1 1 d U . .
H39 H 0.2516 0.8128 0.4324 0.034 Uiso 1 1 calc R . .
C40 C 0.0766(5) 0.8884(4) 0.4356(3) 0.0312(12) Uani 1 1 d U . .
H40 H 0.0623 0.9066 0.4824 0.037 Uiso 1 1 calc R . .
C41 C -0.0142(5) 0.9175(5) 0.3968(3) 0.0336(12) Uani 1 1 d U . .
H41 H -0.0917 0.9558 0.4171 0.040 Uiso 1 1 calc R . .
C42 C 0.0064(4) 0.8913(4) 0.3280(3) 0.0259(11) Uani 1 1 d U . .
H42 H -0.0568 0.9119 0.3015 0.031 Uiso 1 1 calc R . .
C43 C 0.0167(4) 0.8774(4) 0.1632(3) 0.0248(10) Uani 1 1 d U . .
C44 C -0.0860(5) 0.8393(5) 0.1739(3) 0.0386(14) Uani 1 1 d U . .
H44 H -0.0884 0.7723 0.2022 0.046 Uiso 1 1 calc R . .
C45 C -0.1827(5) 0.8980(5) 0.1439(4) 0.0446(15) Uani 1 1 d U . .
H45 H -0.2523 0.8721 0.1523 0.053 Uiso 1 1 calc R . .
C46 C -0.1800(6) 0.9939(5) 0.1017(4) 0.0493(17) Uani 1 1 d U . .
H46 H -0.2471 1.0342 0.0807 0.059 Uiso 1 1 calc R . .
C47 C -0.0801(6) 1.0309(6) 0.0903(4) 0.0564(19) Uani 1 1 d U . .
H47 H -0.0774 1.0965 0.0606 0.068 Uiso 1 1 calc R . .
C48 C 0.0176(5) 0.9739(5) 0.1216(4) 0.0446(16) Uani 1 1 d U . .
H48 H 0.0858 1.0020 0.1142 0.054 Uiso 1 1 calc R . .
C49 C 0.2787(4) 0.8583(4) 0.1605(3) 0.0239(10) Uani 1 1 d U . .
C50 C 0.3220(5) 0.9266(5) 0.1951(3) 0.0322(12) Uani 1 1 d U . .
H50 H 0.2865 0.9463 0.2406 0.039 Uiso 1 1 calc R . .
C51 C 0.4183(5) 0.9653(5) 0.1615(3) 0.0416(14) Uani 1 1 d U . .
H51 H 0.4498 1.0103 0.1849 0.050 Uiso 1 1 calc R . .
C52 C 0.4679(5) 0.9392(5) 0.0956(3) 0.0394(14) Uani 1 1 d U . .
H52 H 0.5330 0.9669 0.0733 0.047 Uiso 1 1 calc R . .
C53 C 0.4240(5) 0.8724(5) 0.0609(3) 0.0397(14) Uani 1 1 d U . .
H53 H 0.4589 0.8541 0.0150 0.048 Uiso 1 1 calc R . .
C54 C 0.3286(5) 0.8328(4) 0.0939(3) 0.0302(12) Uani 1 1 d U . .
H54 H 0.2975 0.7878 0.0703 0.036 Uiso 1 1 calc R . .
Cl1 Cl 0.02427(10) 0.56584(10) 0.25084(6) 0.0241(3) Uani 1 1 d U . .
Cl2 Cl 0.15840(12) 0.61986(12) 0.08086(7) 0.0329(3) Uani 1 1 d U . .
N1 N 0.4007(3) 0.5615(3) 0.2716(2) 0.0189(8) Uani 1 1 d U . .
N2 N 0.2832(3) 0.5548(3) 0.2820(2) 0.0157(8) Uani 1 1 d U . .
O1 O 0.3770(3) 0.5889(3) 0.15698(16) 0.0171(7) Uani 1 1 d U . .
O2 O 0.4818(3) 0.4222(3) 0.36884(19) 0.0305(8) Uani 1 1 d U . .
H2 H 0.4674 0.4628 0.3325 0.046 Uiso 1 1 calc R . .
C80 C 0.7283(7) 0.2371(7) 0.3339(4) 0.0640(19) Uani 1 1 d DU . .
H80 H 0.6535 0.2996 0.3359 0.077 Uiso 1 1 calc R A 1
Cl81 Cl 0.7751(2) 0.21506(19) 0.41368(13) 0.0828(7) Uani 1 1 d U B .
Cl82 Cl 0.7010(2) 0.11501(19) 0.30950(12) 0.0780(6) Uani 1 1 d U B .
Cl83 Cl 0.8378(3) 0.2765(4) 0.27116(15) 0.0983(13) Uani 0.888(6) 1 d PDU B 1
C85 C 0.4394(8) 0.0903(8) 0.5973(5) 0.078(2) Uani 1 1 d DU . .
H85 H 0.4479 0.0073 0.6018 0.093 Uiso 1 1 calc R B 1
Cl86 Cl 0.2972(2) 0.1569(3) 0.5814(2) 0.0957(12) Uani 0.888(6) 1 d PDU B 1
Cl87 Cl 0.5429(2) 0.1180(2) 0.52567(14) 0.0851(7) Uani 1 1 d U B .
Cl88 Cl 0.4756(3) 0.1243(3) 0.67042(18) 0.1274(12) Uani 1 1 d U B .
Cl89 Cl 0.2957(11) 0.172(2) 0.6208(17) 0.0957(12) Uani 0.112(6) 1 d PDU B 2
Cl84 Cl 0.749(3) 0.3446(19) 0.2701(10) 0.0983(13) Uani 0.112(6) 1 d PDU B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O1 2.034(3) . ?
Ru1 N2 2.072(4) . ?
Ru1 Cl1 2.3265(11) . ?
Ru1 Cl2 2.3354(14) . ?
Ru1 As1 2.4779(6) . ?
Ru1 As2 2.4898(6) . ?
As1 C31 1.937(5) . ?
As1 C25 1.939(5) . ?
As1 C19 1.949(5) . ?
As2 C43 1.933(5) . ?
As2 C37 1.945(5) . ?
As2 C49 1.951(5) . ?
C1 O1 1.283(6) . ?
C1 N1 1.326(6) . ?
C1 C2 1.484(6) . ?
C2 C3 1.365(7) . ?
C2 C7 1.398(7) . ?
C3 C4 1.383(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(8) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 N2 1.287(6) . ?
C8 C9 1.471(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(7) . ?
C9 C14 1.446(7) . ?
C10 O2 1.348(6) . ?
C10 C11 1.414(8) . ?
C11 C12 1.346(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.421(9) . ?
C12 H12 0.9500 . ?
C13 C15 1.413(8) . ?
C13 C14 1.424(8) . ?
C14 C18 1.409(8) . ?
C15 C16 1.349(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.405(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.371(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.390(7) . ?
C19 C24 1.390(7) . ?
C20 C21 1.374(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.382(7) . ?
C25 C30 1.382(7) . ?
C26 C27 1.403(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.363(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.365(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.383(7) . ?
C31 C32 1.391(7) . ?
C32 C33 1.384(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.380(7) . ?
C37 C38 1.402(7) . ?
C38 C39 1.371(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.377(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.374(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.394(8) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.370(8) . ?
C43 C44 1.402(7) . ?
C44 C45 1.368(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.374(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.364(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.385(9) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.374(7) . ?
C49 C50 1.397(7) . ?
C50 C51 1.394(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.363(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.389(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.388(8) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
N1 N2 1.400(5) . ?
O2 H2 0.8400 . ?
C80 Cl81 1.726(9) . ?
C80 Cl84 1.760(10) . ?
C80 Cl83 1.763(8) . ?
C80 Cl82 1.768(9) . ?
C80 H80 1.0000 . ?
C85 Cl88 1.703(10) . ?
C85 Cl86 1.727(10) . ?
C85 Cl89 1.735(11) . ?
C85 Cl87 1.769(10) . ?
C85 H85 1.0000 . ?

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
O1 Ru1 N2 77.01(13) . . ?
O1 Ru1 Cl1 170.42(9) . . ?
N2 Ru1 Cl1 93.47(11) . . ?
O1 Ru1 Cl2 91.51(9) . . ?
N2 Ru1 Cl2 168.45(11) . . ?
Cl1 Ru1 Cl2 98.03(4) . . ?
O1 Ru1 As1 90.40(9) . . ?
N2 Ru1 As1 90.64(10) . . ?
Cl1 Ru1 As1 88.68(3) . . ?
Cl2 Ru1 As1 90.70(4) . . ?
O1 Ru1 As2 88.50(9) . . ?
N2 Ru1 As2 89.76(10) . . ?
Cl1 Ru1 As2 92.51(3) . . ?
Cl2 Ru1 As2 88.67(4) . . ?
As1 Ru1 As2 178.71(2) . . ?
C31 As1 C25 101.8(2) . . ?
C31 As1 C19 105.0(2) . . ?
C25 As1 C19 102.5(2) . . ?
C31 As1 Ru1 109.29(14) . . ?
C25 As1 Ru1 117.78(15) . . ?
C19 As1 Ru1 118.59(14) . . ?
C43 As2 C37 103.9(2) . . ?
C43 As2 C49 103.3(2) . . ?
C37 As2 C49 103.6(2) . . ?
C43 As2 Ru1 116.03(15) . . ?
C37 As2 Ru1 115.79(14) . . ?
C49 As2 Ru1 112.65(15) . . ?
O1 C1 N1 123.7(4) . . ?
O1 C1 C2 117.7(4) . . ?
N1 C1 C2 118.6(4) . . ?
C3 C2 C7 119.8(4) . . ?
C3 C2 C1 119.7(4) . . ?
C7 C2 C1 120.4(5) . . ?
C2 C3 C4 121.1(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.8(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 119.5(5) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 121.1(5) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C2 118.7(5) . . ?
C6 C7 H7 120.7 . . ?
C2 C7 H7 120.7 . . ?
N2 C8 C9 132.5(4) . . ?
N2 C8 H8 113.8 . . ?
C9 C8 H8 113.8 . . ?
C10 C9 C14 119.6(5) . . ?
C10 C9 C8 124.4(5) . . ?
C14 C9 C8 115.4(4) . . ?
O2 C10 C9 124.5(5) . . ?
O2 C10 C11 115.7(5) . . ?
C9 C10 C11 119.7(5) . . ?
C12 C11 C10 121.4(6) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 121.5(5) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C15 C13 C12 122.4(5) . . ?
C15 C13 C14 118.9(6) . . ?
C12 C13 C14 118.7(5) . . ?
C18 C14 C13 118.0(5) . . ?
C18 C14 C9 123.0(5) . . ?
C13 C14 C9 118.9(5) . . ?
C16 C15 C13 121.8(6) . . ?
C16 C15 H15 119.1 . . ?
C13 C15 H15 119.1 . . ?
C15 C16 C17 119.5(5) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 120.8(6) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C14 120.9(5) . . ?
C17 C18 H18 119.5 . . ?
C14 C18 H18 119.5 . . ?
C20 C19 C24 119.2(5) . . ?
C20 C19 As1 120.5(4) . . ?
C24 C19 As1 120.2(3) . . ?
C21 C20 C19 120.1(5) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.7(5) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 120.3(5) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 119.4(6) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C19 C24 C23 120.3(5) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C30 119.9(5) . . ?
C26 C25 As1 120.1(4) . . ?
C30 C25 As1 120.0(4) . . ?
C25 C26 C27 119.3(5) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C28 C27 C26 120.4(5) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 120.4(5) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C30 120.3(5) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 119.7(5) . . ?
C25 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C36 C31 C32 119.4(5) . . ?
C36 C31 As1 124.1(4) . . ?
C32 C31 As1 116.1(4) . . ?
C33 C32 C31 120.2(5) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 120.3(5) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 119.8(5) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.1(5) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 120.2(5) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C42 C37 C38 119.4(5) . . ?
C42 C37 As2 122.2(4) . . ?
C38 C37 As2 118.4(4) . . ?
C39 C38 C37 119.7(5) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 121.3(5) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C41 C40 C39 119.3(5) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C40 C41 C42 120.6(5) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C37 C42 C41 119.8(5) . . ?
C37 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C48 C43 C44 118.3(5) . . ?
C48 C43 As2 122.7(4) . . ?
C44 C43 As2 119.0(4) . . ?
C45 C44 C43 120.6(6) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 120.5(6) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C47 C46 C45 119.3(6) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C46 C47 C48 120.8(6) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C43 C48 C47 120.5(6) . . ?
C43 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C54 C49 C50 120.1(5) . . ?
C54 C49 As2 117.1(4) . . ?
C50 C49 As2 122.7(4) . . ?
C51 C50 C49 118.8(5) . . ?
C51 C50 H50 120.6 . . ?
C49 C50 H50 120.6 . . ?
C52 C51 C50 120.8(5) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C51 C52 C53 120.4(5) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C54 C53 C52 119.3(6) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C49 C54 C53 120.6(5) . . ?
C49 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C1 N1 N2 111.3(4) . . ?
C8 N2 N1 118.4(4) . . ?
C8 N2 Ru1 127.4(3) . . ?
N1 N2 Ru1 114.1(3) . . ?
C1 O1 Ru1 113.7(3) . . ?
C10 O2 H2 109.5 . . ?
Cl81 C80 Cl84 126.0(9) . . ?
Cl81 C80 Cl83 109.3(5) . . ?
Cl84 C80 Cl83 38.3(10) . . ?
Cl81 C80 Cl82 111.9(5) . . ?
Cl84 C80 Cl82 119.1(9) . . ?
Cl83 C80 Cl82 108.9(5) . . ?
Cl81 C80 H80 108.9 . . ?
Cl84 C80 H80 70.8 . . ?
Cl83 C80 H80 108.9 . . ?
Cl82 C80 H80 108.9 . . ?
Cl88 C85 Cl86 115.4(6) . . ?
Cl88 C85 Cl89 88.7(12) . . ?
Cl86 C85 Cl89 27.2(10) . . ?
Cl88 C85 Cl87 108.9(5) . . ?
Cl86 C85 Cl87 109.6(5) . . ?
Cl89 C85 Cl87 126.9(12) . . ?
Cl88 C85 H85 107.5 . . ?
Cl86 C85 H85 107.5 . . ?
Cl89 C85 H85 114.1 . . ?
Cl87 C85 H85 107.5 . . ?

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
O1 Ru1 As1 C31 -4.10(18) . . . . ?
N2 Ru1 As1 C31 -81.11(19) . . . . ?
Cl1 Ru1 As1 C31 -174.56(16) . . . . ?
Cl2 Ru1 As1 C31 87.42(16) . . . . ?
As2 Ru1 As1 C31 27.1(10) . . . . ?
O1 Ru1 As1 C25 -119.56(18) . . . . ?
N2 Ru1 As1 C25 163.43(19) . . . . ?
Cl1 Ru1 As1 C25 69.97(16) . . . . ?
Cl2 Ru1 As1 C25 -28.05(16) . . . . ?
As2 Ru1 As1 C25 -88.4(10) . . . . ?
O1 Ru1 As1 C19 116.05(18) . . . . ?
N2 Ru1 As1 C19 39.04(19) . . . . ?
Cl1 Ru1 As1 C19 -54.42(17) . . . . ?
Cl2 Ru1 As1 C19 -152.44(17) . . . . ?
As2 Ru1 As1 C19 147.2(10) . . . . ?
O1 Ru1 As2 C43 129.67(19) . . . . ?
N2 Ru1 As2 C43 -153.3(2) . . . . ?
Cl1 Ru1 As2 C43 -59.86(17) . . . . ?
Cl2 Ru1 As2 C43 38.13(17) . . . . ?
As1 Ru1 As2 C43 98.5(10) . . . . ?
O1 Ru1 As2 C37 -108.15(18) . . . . ?
N2 Ru1 As2 C37 -31.14(19) . . . . ?
Cl1 Ru1 As2 C37 62.32(16) . . . . ?
Cl2 Ru1 As2 C37 160.31(16) . . . . ?
As1 Ru1 As2 C37 -139.3(10) . . . . ?
O1 Ru1 As2 C49 10.85(19) . . . . ?
N2 Ru1 As2 C49 87.86(19) . . . . ?
Cl1 Ru1 As2 C49 -178.68(17) . . . . ?
Cl2 Ru1 As2 C49 -80.70(17) . . . . ?
As1 Ru1 As2 C49 -20.3(10) . . . . ?
O1 C1 C2 C3 -13.3(7) . . . . ?
N1 C1 C2 C3 167.9(4) . . . . ?
O1 C1 C2 C7 163.4(5) . . . . ?
N1 C1 C2 C7 -15.4(7) . . . . ?
C7 C2 C3 C4 3.0(8) . . . . ?
C1 C2 C3 C4 179.7(5) . . . . ?
C2 C3 C4 C5 -0.5(8) . . . . ?
C3 C4 C5 C6 -1.3(9) . . . . ?
C4 C5 C6 C7 0.7(10) . . . . ?
C5 C6 C7 C2 1.7(10) . . . . ?
C3 C2 C7 C6 -3.6(9) . . . . ?
C1 C2 C7 C6 179.7(6) . . . . ?
N2 C8 C9 C10 -34.7(8) . . . . ?
N2 C8 C9 C14 154.6(5) . . . . ?
C14 C9 C10 O2 179.1(4) . . . . ?
C8 C9 C10 O2 8.7(7) . . . . ?
C14 C9 C10 C11 3.9(7) . . . . ?
C8 C9 C10 C11 -166.5(5) . . . . ?
O2 C10 C11 C12 -176.5(5) . . . . ?
C9 C10 C11 C12 -0.9(8) . . . . ?
C10 C11 C12 C13 -1.6(9) . . . . ?
C11 C12 C13 C15 -177.6(5) . . . . ?
C11 C12 C13 C14 1.0(8) . . . . ?
C15 C13 C14 C18 1.2(7) . . . . ?
C12 C13 C14 C18 -177.4(5) . . . . ?
C15 C13 C14 C9 -179.3(4) . . . . ?
C12 C13 C14 C9 2.1(7) . . . . ?
C10 C9 C14 C18 174.9(4) . . . . ?
C8 C9 C14 C18 -13.9(6) . . . . ?
C10 C9 C14 C13 -4.5(7) . . . . ?
C8 C9 C14 C13 166.7(4) . . . . ?
C12 C13 C15 C16 177.7(5) . . . . ?
C14 C13 C15 C16 -0.8(8) . . . . ?
C13 C15 C16 C17 -0.1(8) . . . . ?
C15 C16 C17 C18 0.8(8) . . . . ?
C16 C17 C18 C14 -0.4(8) . . . . ?
C13 C14 C18 C17 -0.6(7) . . . . ?
C9 C14 C18 C17 179.9(5) . . . . ?
C31 As1 C19 C20 -120.2(4) . . . . ?
C25 As1 C19 C20 -14.1(4) . . . . ?
Ru1 As1 C19 C20 117.5(4) . . . . ?
C31 As1 C19 C24 63.3(4) . . . . ?
C25 As1 C19 C24 169.4(4) . . . . ?
Ru1 As1 C19 C24 -59.0(4) . . . . ?
C24 C19 C20 C21 -1.9(8) . . . . ?
As1 C19 C20 C21 -178.4(4) . . . . ?
C19 C20 C21 C22 0.8(9) . . . . ?
C20 C21 C22 C23 0.1(9) . . . . ?
C21 C22 C23 C24 0.0(9) . . . . ?
C20 C19 C24 C23 2.0(8) . . . . ?
As1 C19 C24 C23 178.6(4) . . . . ?
C22 C23 C24 C19 -1.1(8) . . . . ?
C31 As1 C25 C26 -149.2(4) . . . . ?
C19 As1 C25 C26 102.4(4) . . . . ?
Ru1 As1 C25 C26 -29.7(5) . . . . ?
C31 As1 C25 C30 29.7(4) . . . . ?
C19 As1 C25 C30 -78.8(4) . . . . ?
Ru1 As1 C25 C30 149.1(3) . . . . ?
C30 C25 C26 C27 -0.3(8) . . . . ?
As1 C25 C26 C27 178.6(4) . . . . ?
C25 C26 C27 C28 0.4(9) . . . . ?
C26 C27 C28 C29 0.5(9) . . . . ?
C27 C28 C29 C30 -1.5(9) . . . . ?
C26 C25 C30 C29 -0.7(8) . . . . ?
As1 C25 C30 C29 -179.5(4) . . . . ?
C28 C29 C30 C25 1.6(8) . . . . ?
C25 As1 C31 C36 -127.9(4) . . . . ?
C19 As1 C31 C36 -21.4(5) . . . . ?
Ru1 As1 C31 C36 106.8(4) . . . . ?
C25 As1 C31 C32 59.8(4) . . . . ?
C19 As1 C31 C32 166.3(4) . . . . ?
Ru1 As1 C31 C32 -65.5(4) . . . . ?
C36 C31 C32 C33 0.7(7) . . . . ?
As1 C31 C32 C33 173.4(4) . . . . ?
C31 C32 C33 C34 -1.6(8) . . . . ?
C32 C33 C34 C35 1.2(8) . . . . ?
C33 C34 C35 C36 0.0(9) . . . . ?
C32 C31 C36 C35 0.4(8) . . . . ?
As1 C31 C36 C35 -171.7(4) . . . . ?
C34 C35 C36 C31 -0.8(9) . . . . ?
C43 As2 C37 C42 16.7(4) . . . . ?
C49 As2 C37 C42 124.4(4) . . . . ?
Ru1 As2 C37 C42 -111.7(4) . . . . ?
C43 As2 C37 C38 -166.7(4) . . . . ?
C49 As2 C37 C38 -59.0(4) . . . . ?
Ru1 As2 C37 C38 64.9(4) . . . . ?
C42 C37 C38 C39 -0.9(7) . . . . ?
As2 C37 C38 C39 -177.6(4) . . . . ?
C37 C38 C39 C40 1.0(7) . . . . ?
C38 C39 C40 C41 -0.4(8) . . . . ?
C39 C40 C41 C42 -0.2(8) . . . . ?
C38 C37 C42 C41 0.3(7) . . . . ?
As2 C37 C42 C41 176.9(4) . . . . ?
C40 C41 C42 C37 0.2(8) . . . . ?
C37 As2 C43 C48 99.6(5) . . . . ?
C49 As2 C43 C48 -8.4(5) . . . . ?
Ru1 As2 C43 C48 -132.2(5) . . . . ?
C37 As2 C43 C44 -82.9(5) . . . . ?
C49 As2 C43 C44 169.2(4) . . . . ?
Ru1 As2 C43 C44 45.4(5) . . . . ?
C48 C43 C44 C45 -0.5(9) . . . . ?
As2 C43 C44 C45 -178.1(5) . . . . ?
C43 C44 C45 C46 1.2(10) . . . . ?
C44 C45 C46 C47 -0.5(11) . . . . ?
C45 C46 C47 C48 -1.0(12) . . . . ?
C44 C43 C48 C47 -1.0(10) . . . . ?
As2 C43 C48 C47 176.5(6) . . . . ?
C46 C47 C48 C43 1.8(12) . . . . ?
C43 As2 C49 C54 -77.0(4) . . . . ?
C37 As2 C49 C54 174.9(4) . . . . ?
Ru1 As2 C49 C54 49.0(4) . . . . ?
C43 As2 C49 C50 106.1(5) . . . . ?
C37 As2 C49 C50 -2.0(5) . . . . ?
Ru1 As2 C49 C50 -127.9(4) . . . . ?
C54 C49 C50 C51 -1.8(8) . . . . ?
As2 C49 C50 C51 175.0(4) . . . . ?
C49 C50 C51 C52 1.4(9) . . . . ?
C50 C51 C52 C53 -0.7(10) . . . . ?
C51 C52 C53 C54 0.3(9) . . . . ?
C50 C49 C54 C53 1.5(8) . . . . ?
As2 C49 C54 C53 -175.5(4) . . . . ?
C52 C53 C54 C49 -0.7(9) . . . . ?
O1 C1 N1 N2 0.2(6) . . . . ?
C2 C1 N1 N2 178.9(4) . . . . ?
C9 C8 N2 N1 -3.0(7) . . . . ?
C9 C8 N2 Ru1 179.8(4) . . . . ?
C1 N1 N2 C8 179.4(4) . . . . ?
C1 N1 N2 Ru1 -2.9(4) . . . . ?
O1 Ru1 N2 C8 -179.3(4) . . . . ?
Cl1 Ru1 N2 C8 -0.3(4) . . . . ?
Cl2 Ru1 N2 C8 174.3(4) . . . . ?
As1 Ru1 N2 C8 -89.1(4) . . . . ?
As2 Ru1 N2 C8 92.2(4) . . . . ?
O1 Ru1 N2 N1 3.3(3) . . . . ?
Cl1 Ru1 N2 N1 -177.7(3) . . . . ?
Cl2 Ru1 N2 N1 -3.1(7) . . . . ?
As1 Ru1 N2 N1 93.6(3) . . . . ?
As2 Ru1 N2 N1 -85.2(3) . . . . ?
N1 C1 O1 Ru1 2.7(5) . . . . ?
C2 C1 O1 Ru1 -176.0(3) . . . . ?
N2 Ru1 O1 C1 -3.2(3) . . . . ?
Cl1 Ru1 O1 C1 -9.3(7) . . . . ?
Cl2 Ru1 O1 C1 175.6(3) . . . . ?
As1 Ru1 O1 C1 -93.7(3) . . . . ?
As2 Ru1 O1 C1 86.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.436
_refine_diff_density_min         -1.182
_refine_diff_density_rms         0.141


####################################################################### 
# 
# 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_twin4
_database_code_depnum_ccdc_archive 'CCDC 932058'
_audit_update_record             
;
2013-04-01 deposited with the CCDC.
2015-12-08 downloaded from the CCDC.
;
#TrackingRef 'twin4.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H46 As2 N2 O4 Ru'
_chemical_formula_weight         1061.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   18.7940(6)
_cell_length_b                   12.0352(4)
_cell_length_c                   20.9907(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.668(2)
_cell_angle_gamma                90.00
_cell_volume                     4680.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    1465
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      56.96

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2152
_exptl_absorpt_coefficient_mu    4.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4549
_exptl_absorpt_correction_T_max  0.8725
_exptl_absorpt_process_details   'TWINABS; (Sheldrick, 2006)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER GADDS D8 Discover'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6932
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         59.99
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_reflns_number_total             6932
_reflns_number_gt                5320
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'FRAMBO (BRUKER-NONIUS, 2003)'
_computing_cell_refinement       
;
CELL-NOW (Sheldrick, 2003) and SAINT (BRUKER-NONIUS, 2003)
;
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'Bruker SHELXTL'

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

Cell_now indicated two twin components. APEX2 was used to integrate
the data using both the domains. TWINABS was used for absorption
correction as well as to separate the twin components. Only the major
component was used for structure solution as well as least squares
refinement. Domain 1 was the major component with 47004 data (7302
unique) with a mean I/sigma of 4.9. Domain 2 had 47198 data(7329
unique) with a mean I/sigma of 1.5. Rint for all data only domain
1 was 0.0795 and 0.0529 for I > 3sigma(I)
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0474P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6932
_refine_ls_number_parameters     600
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0847
_refine_ls_wR_factor_gt          0.0816
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.548454(15) 0.06848(2) 0.705020(14) 0.02217(10) Uani 1 1 d . A .
As1 As 0.52100(2) 0.26443(3) 0.68229(2) 0.02354(12) Uani 1 1 d . . .
As2 As 0.56960(2) -0.12925(3) 0.730433(19) 0.02210(12) Uani 1 1 d . . .
C1 C 0.3911(2) 0.0410(3) 0.71197(19) 0.0278(9) Uani 1 1 d . A .
H1 H 0.3530 0.0420 0.7366 0.033 Uiso 1 1 calc R . .
C2 C 0.3721(2) 0.0181(3) 0.64508(19) 0.0300(10) Uani 1 1 d . . .
C3 C 0.4229(2) 0.0112(3) 0.60223(19) 0.0323(10) Uani 1 1 d . A .
C4 C 0.3977(2) -0.0152(3) 0.5363(2) 0.0369(11) Uani 1 1 d . . .
H4 H 0.4315 -0.0205 0.5075 0.044 Uiso 1 1 calc R . .
C5 C 0.3265(2) -0.0332(3) 0.5130(2) 0.0387(11) Uani 1 1 d . . .
H5 H 0.3119 -0.0532 0.4690 0.046 Uiso 1 1 calc R . .
C6 C 0.2738(2) -0.0222(3) 0.5539(2) 0.0350(10) Uani 1 1 d . . .
C7 C 0.2954(2) 0.0030(3) 0.61928(19) 0.0319(10) Uani 1 1 d . . .
C8 C 0.1996(2) -0.0370(4) 0.5281(2) 0.0478(12) Uani 1 1 d . . .
H8 H 0.1856 -0.0544 0.4836 0.057 Uiso 1 1 calc R . .
C9 C 0.1476(2) -0.0263(4) 0.5672(2) 0.0465(12) Uani 1 1 d . . .
H9 H 0.0979 -0.0354 0.5500 0.056 Uiso 1 1 calc R . .
C10 C 0.1696(2) -0.0020(4) 0.6322(2) 0.0454(12) Uani 1 1 d . . .
H10 H 0.1345 0.0039 0.6598 0.054 Uiso 1 1 calc R . .
C11 C 0.2412(2) 0.0138(3) 0.6573(2) 0.0394(11) Uani 1 1 d . . .
H11 H 0.2544 0.0326 0.7016 0.047 Uiso 1 1 calc R . .
C12 C 0.5309(2) 0.1069(3) 0.83333(19) 0.0267(9) Uani 1 1 d . . .
C13 C 0.5489(2) 0.1366(3) 0.90235(19) 0.0311(10) Uani 0.529(3) 1 d PD A 1
C14 C 0.6018(4) 0.2089(6) 0.9254(3) 0.0361(15) Uani 0.529(3) 1 d PD A 1
H14 H 0.6285 0.2419 0.8957 0.043 Uiso 0.529(3) 1 calc PR A 1
C15 C 0.6191(4) 0.2375(7) 0.9895(3) 0.0442(16) Uani 0.529(3) 1 d PD A 1
H15 H 0.6571 0.2887 1.0030 0.053 Uiso 0.529(3) 1 calc PR A 1
C16 C 0.5831(3) 0.1945(4) 1.0324(2) 0.0544(14) Uani 0.529(3) 1 d PD A 1
H16 H 0.5919 0.2210 1.0757 0.065 Uiso 0.529(3) 1 calc PR A 1
C17 C 0.5307(4) 0.1076(7) 1.0145(4) 0.0518(18) Uani 0.529(3) 1 d PD A 1
H17 H 0.5086 0.0708 1.0462 0.062 Uiso 0.529(3) 1 calc PR A 1
C18 C 0.5132(4) 0.0791(6) 0.9494(3) 0.0428(16) Uani 0.529(3) 1 d PD A 1
H18 H 0.4784 0.0230 0.9358 0.051 Uiso 0.529(3) 1 calc PR A 1
C13A C 0.5489(2) 0.1366(3) 0.90235(19) 0.0311(10) Uani 0.471(3) 1 d PD A 2
C14A C 0.6071(4) 0.0938(7) 0.9405(3) 0.0361(15) Uani 0.471(3) 1 d PD A 2
H14A H 0.6374 0.0426 0.9233 0.043 Uiso 0.471(3) 1 calc PR A 2
C15A C 0.6227(4) 0.1244(7) 1.0045(4) 0.0442(16) Uani 0.471(3) 1 d PD A 2
H15A H 0.6644 0.0934 1.0302 0.053 Uiso 0.471(3) 1 calc PR A 2
C16A C 0.5831(3) 0.1945(4) 1.0324(2) 0.0544(14) Uani 0.471(3) 1 d PD A 2
H16A H 0.5919 0.2061 1.0779 0.065 Uiso 0.471(3) 1 calc PR A 2
C17A C 0.5262(5) 0.2525(8) 0.9908(4) 0.0518(18) Uani 0.471(3) 1 d PD A 2
H17A H 0.5011 0.3106 1.0081 0.062 Uiso 0.471(3) 1 calc PR A 2
C18A C 0.5075(5) 0.2247(7) 0.9257(4) 0.0428(16) Uani 0.471(3) 1 d PD A 2
H18A H 0.4696 0.2615 0.8981 0.051 Uiso 0.471(3) 1 calc PR A 2
C19 C 0.56516(19) 0.3651(3) 0.74900(18) 0.0253(9) Uani 1 1 d . . .
C20 C 0.5299(2) 0.4536(3) 0.7717(2) 0.0347(10) Uani 1 1 d . . .
H20 H 0.4799 0.4652 0.7563 0.042 Uiso 1 1 calc R . .
C21 C 0.5671(2) 0.5252(3) 0.8168(2) 0.0384(11) Uani 1 1 d . . .
H21 H 0.5422 0.5848 0.8331 0.046 Uiso 1 1 calc R . .
C22 C 0.6394(2) 0.5112(3) 0.8384(2) 0.0369(11) Uani 1 1 d . . .
H22 H 0.6649 0.5630 0.8679 0.044 Uiso 1 1 calc R . .
C23 C 0.6753(2) 0.4218(3) 0.8171(2) 0.0362(11) Uani 1 1 d . . .
H23 H 0.7253 0.4111 0.8327 0.043 Uiso 1 1 calc R . .
C24 C 0.6385(2) 0.3486(3) 0.7734(2) 0.0331(10) Uani 1 1 d . . .
H24 H 0.6629 0.2862 0.7596 0.040 Uiso 1 1 calc R . .
C25 C 0.41934(19) 0.3055(3) 0.66815(19) 0.0258(9) Uani 1 1 d . . .
C26 C 0.3842(2) 0.3287(3) 0.6063(2) 0.0317(10) Uani 1 1 d . . .
H26 H 0.4097 0.3260 0.5709 0.038 Uiso 1 1 calc R . .
C27 C 0.3115(2) 0.3559(4) 0.5965(2) 0.0423(11) Uani 1 1 d . . .
H27 H 0.2871 0.3714 0.5540 0.051 Uiso 1 1 calc R . .
C28 C 0.2742(2) 0.3608(4) 0.6477(2) 0.0428(12) Uani 1 1 d . . .
H28 H 0.2248 0.3819 0.6407 0.051 Uiso 1 1 calc R . .
C29 C 0.3093(2) 0.3346(3) 0.7093(2) 0.0389(11) Uani 1 1 d . . .
H29 H 0.2837 0.3363 0.7447 0.047 Uiso 1 1 calc R . .
C30 C 0.3819(2) 0.3061(3) 0.7192(2) 0.0316(10) Uani 1 1 d . . .
H30 H 0.4058 0.2869 0.7613 0.038 Uiso 1 1 calc R . .
C31 C 0.55193(19) 0.3278(3) 0.60681(18) 0.0247(9) Uani 1 1 d . . .
C32 C 0.5619(2) 0.2598(3) 0.55587(19) 0.0353(10) Uani 1 1 d . . .
H32 H 0.5540 0.1820 0.5582 0.042 Uiso 1 1 calc R . .
C33 C 0.5832(2) 0.3049(4) 0.50159(19) 0.0392(11) Uani 1 1 d . . .
H33 H 0.5909 0.2582 0.4669 0.047 Uiso 1 1 calc R . .
C34 C 0.5934(2) 0.4185(4) 0.4979(2) 0.0399(11) Uani 1 1 d . . .
H34 H 0.6075 0.4496 0.4604 0.048 Uiso 1 1 calc R . .
C35 C 0.5832(2) 0.4866(3) 0.5483(2) 0.0345(10) Uani 1 1 d . . .
H35 H 0.5907 0.5644 0.5457 0.041 Uiso 1 1 calc R . .
C36 C 0.5622(2) 0.4417(3) 0.60187(19) 0.0283(9) Uani 1 1 d . . .
H36 H 0.5544 0.4890 0.6363 0.034 Uiso 1 1 calc R . .
C37 C 0.62598(19) -0.2078(3) 0.67537(18) 0.0229(9) Uani 1 1 d . . .
C38 C 0.6715(2) -0.2947(3) 0.69833(19) 0.0284(9) Uani 1 1 d . . .
H38 H 0.6727 -0.3214 0.7411 0.034 Uiso 1 1 calc R . .
C39 C 0.7155(2) -0.3430(3) 0.6591(2) 0.0362(11) Uani 1 1 d . . .
H39 H 0.7472 -0.4019 0.6751 0.043 Uiso 1 1 calc R . .
C40 C 0.7129(2) -0.3047(3) 0.5963(2) 0.0368(11) Uani 1 1 d . . .
H40 H 0.7435 -0.3368 0.5695 0.044 Uiso 1 1 calc R . .
C41 C 0.6667(2) -0.2211(3) 0.5728(2) 0.0347(10) Uani 1 1 d . . .
H41 H 0.6645 -0.1967 0.5295 0.042 Uiso 1 1 calc R . .
C42 C 0.6228(2) -0.1714(3) 0.61195(19) 0.0277(9) Uani 1 1 d . . .
H42 H 0.5909 -0.1131 0.5955 0.033 Uiso 1 1 calc R . .
C43 C 0.48322(19) -0.2194(3) 0.72733(18) 0.0231(9) Uani 1 1 d . . .
C44 C 0.4350(2) -0.1977(3) 0.76950(19) 0.0289(9) Uani 1 1 d . . .
H44 H 0.4450 -0.1404 0.8009 0.035 Uiso 1 1 calc R . .
C45 C 0.3726(2) -0.2600(3) 0.7653(2) 0.0369(11) Uani 1 1 d . . .
H45 H 0.3401 -0.2457 0.7945 0.044 Uiso 1 1 calc R . .
C46 C 0.3566(2) -0.3434(4) 0.7191(2) 0.0423(11) Uani 1 1 d . . .
H46 H 0.3134 -0.3854 0.7165 0.051 Uiso 1 1 calc R . .
C47 C 0.4041(2) -0.3642(4) 0.6771(2) 0.0395(11) Uani 1 1 d . . .
H47 H 0.3938 -0.4210 0.6455 0.047 Uiso 1 1 calc R . .
C48 C 0.4678(2) -0.3018(3) 0.68115(18) 0.0309(10) Uani 1 1 d . . .
H48 H 0.5003 -0.3161 0.6521 0.037 Uiso 1 1 calc R . .
C49 C 0.62566(19) -0.1550(3) 0.81512(18) 0.0235(9) Uani 1 1 d . . .
C50 C 0.6987(2) -0.1308(3) 0.8240(2) 0.0288(10) Uani 1 1 d . . .
H50 H 0.7194 -0.1031 0.7889 0.035 Uiso 1 1 calc R . .
C51 C 0.7415(2) -0.1465(3) 0.8832(2) 0.0347(10) Uani 1 1 d . . .
H51 H 0.7916 -0.1303 0.8885 0.042 Uiso 1 1 calc R . .
C52 C 0.7124(2) -0.1857(3) 0.9349(2) 0.0371(11) Uani 1 1 d . . .
H52 H 0.7424 -0.1971 0.9756 0.044 Uiso 1 1 calc R . .
C53 C 0.6397(2) -0.2080(4) 0.9273(2) 0.0373(11) Uani 1 1 d . . .
H53 H 0.6192 -0.2334 0.9631 0.045 Uiso 1 1 calc R . .
C54 C 0.5963(2) -0.1939(3) 0.86813(19) 0.0321(10) Uani 1 1 d . . .
H54 H 0.5462 -0.2105 0.8632 0.039 Uiso 1 1 calc R . .
C60 C 0.6380(2) 0.0842(3) 0.67782(18) 0.0254(9) Uani 1 1 d . . .
N1 N 0.45568(16) 0.0606(2) 0.74264(15) 0.0239(7) Uani 1 1 d . . .
N2 N 0.46356(17) 0.0844(3) 0.80874(15) 0.0309(8) Uani 1 1 d . A .
O1 O 0.49291(13) 0.02483(19) 0.61383(13) 0.0297(6) Uani 1 1 d . . .
O2 O 0.58431(13) 0.10657(19) 0.80093(11) 0.0246(6) Uani 1 1 d . A .
O61 O 0.69354(14) 0.0972(2) 0.66329(13) 0.0342(7) Uani 1 1 d . . .
O70 O 0.32636(17) 0.0870(3) 0.84486(16) 0.0746(12) Uani 1 1 d U . .
H70 H 0.3684 0.0726 0.8373 0.112 Uiso 1 1 d R . .
C71 C 0.3125(3) 0.1485(6) 0.8969(3) 0.108(3) Uani 1 1 d U . .
H71A H 0.3329 0.2231 0.8950 0.162 Uiso 1 1 calc R . .
H71B H 0.3345 0.1120 0.9371 0.162 Uiso 1 1 calc R . .
H71C H 0.2602 0.1540 0.8954 0.162 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 C60 1.875(4) . ?
Ru1 N1 2.034(3) . ?
Ru1 O2 2.064(2) . ?
Ru1 O1 2.088(3) . ?
Ru1 As1 2.4439(5) . ?
Ru1 As2 2.4565(5) . ?
As1 C19 1.930(4) . ?
As1 C31 1.934(4) . ?
As1 C25 1.948(4) . ?
As2 C49 1.933(4) . ?
As2 C37 1.940(4) . ?
As2 C43 1.945(4) . ?
C1 N1 1.297(5) . ?
C1 C2 1.416(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.420(5) . ?
C2 C7 1.463(5) . ?
C3 O1 1.307(5) . ?
C3 C4 1.422(5) . ?
C4 C5 1.362(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.421(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.398(6) . ?
C6 C8 1.419(6) . ?
C7 C11 1.401(5) . ?
C8 C9 1.385(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(6) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 O2 1.303(4) . ?
C12 N2 1.313(5) . ?
C12 C13 1.475(5) . ?
C13 C14 1.349(6) . ?
C13 C18 1.458(7) . ?
C14 C15 1.374(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.320(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.444(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C14A C15A 1.376(8) . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9500 . ?
C17A C18A 1.394(9) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C19 C20 1.382(5) . ?
C19 C24 1.402(5) . ?
C20 C21 1.379(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.369(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.372(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.377(5) . ?
C25 C26 1.382(5) . ?
C26 C27 1.386(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.384(5) . ?
C31 C36 1.391(5) . ?
C32 C33 1.381(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.364(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.386(5) . ?
C37 C42 1.393(5) . ?
C38 C39 1.389(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.365(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.394(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.383(5) . ?
C43 C44 1.394(5) . ?
C44 C45 1.382(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.394(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.379(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.403(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.385(5) . ?
C49 C54 1.403(5) . ?
C50 C51 1.376(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.378(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.377(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.377(5) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C60 O61 1.147(4) . ?
N1 N2 1.400(4) . ?
O70 C71 1.379(6) . ?
O70 H70 0.8498 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 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
C60 Ru1 N1 174.14(14) . . ?
C60 Ru1 O2 96.42(13) . . ?
N1 Ru1 O2 78.02(11) . . ?
C60 Ru1 O1 94.72(13) . . ?
N1 Ru1 O1 90.86(11) . . ?
O2 Ru1 O1 168.85(9) . . ?
C60 Ru1 As1 90.82(10) . . ?
N1 Ru1 As1 87.36(8) . . ?
O2 Ru1 As1 89.98(7) . . ?
O1 Ru1 As1 90.41(6) . . ?
C60 Ru1 As2 92.46(10) . . ?
N1 Ru1 As2 89.35(8) . . ?
O2 Ru1 As2 89.37(7) . . ?
O1 Ru1 As2 89.60(6) . . ?
As1 Ru1 As2 176.713(18) . . ?
C19 As1 C31 101.25(15) . . ?
C19 As1 C25 104.03(16) . . ?
C31 As1 C25 101.37(16) . . ?
C19 As1 Ru1 114.39(11) . . ?
C31 As1 Ru1 117.25(11) . . ?
C25 As1 Ru1 116.39(10) . . ?
C49 As2 C37 101.64(15) . . ?
C49 As2 C43 105.33(15) . . ?
C37 As2 C43 104.15(15) . . ?
C49 As2 Ru1 113.48(10) . . ?
C37 As2 Ru1 115.31(10) . . ?
C43 As2 Ru1 115.43(10) . . ?
N1 C1 C2 125.9(4) . . ?
N1 C1 H1 117.0 . . ?
C2 C1 H1 117.0 . . ?
C1 C2 C3 123.7(4) . . ?
C1 C2 C7 117.4(4) . . ?
C3 C2 C7 118.9(4) . . ?
O1 C3 C2 129.6(4) . . ?
O1 C3 C4 111.7(4) . . ?
C2 C3 C4 118.6(4) . . ?
C5 C4 C3 122.1(4) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C8 120.5(4) . . ?
C7 C6 C5 119.6(4) . . ?
C8 C6 C5 119.9(4) . . ?
C6 C7 C11 117.3(4) . . ?
C6 C7 C2 119.8(4) . . ?
C11 C7 C2 122.9(4) . . ?
C9 C8 C6 120.5(4) . . ?
C9 C8 H8 119.7 . . ?
C6 C8 H8 119.7 . . ?
C8 C9 C10 118.6(4) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C11 C10 C9 121.1(4) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C7 121.9(4) . . ?
C10 C11 H11 119.0 . . ?
C7 C11 H11 119.0 . . ?
O2 C12 N2 124.8(3) . . ?
O2 C12 C13 116.4(3) . . ?
N2 C12 C13 118.9(3) . . ?
C14 C13 C18 117.3(5) . . ?
C14 C13 C12 122.8(4) . . ?
C18 C13 C12 119.7(4) . . ?
C13 C14 C15 123.5(6) . . ?
C13 C14 H14 118.3 . . ?
C15 C14 H14 118.3 . . ?
C16 C15 C14 120.4(7) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.8(5) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 118.1(7) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C17 C18 C13 119.2(7) . . ?
C17 C18 H18 120.4 . . ?
C13 C18 H18 120.4 . . ?
C15A C14A H14A 120.1 . . ?
C14A C15A H15A 118.0 . . ?
C18A C17A H17A 119.4 . . ?
C17A C18A H18A 121.8 . . ?
C20 C19 C24 118.8(4) . . ?
C20 C19 As1 124.2(3) . . ?
C24 C19 As1 116.9(3) . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.7(4) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 120.0(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C19 120.5(4) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
C30 C25 C26 120.2(4) . . ?
C30 C25 As1 120.0(3) . . ?
C26 C25 As1 119.7(3) . . ?
C25 C26 C27 119.4(4) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C28 C27 C26 120.7(4) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 119.6(4) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 119.8(4) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C25 C30 C29 120.2(4) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C36 119.2(4) . . ?
C32 C31 As1 119.9(3) . . ?
C36 C31 As1 120.9(3) . . ?
C33 C32 C31 120.0(4) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 119.8(4) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 120.5(4) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C34 119.6(4) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C31 120.9(4) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C38 C37 C42 119.6(3) . . ?
C38 C37 As2 121.9(3) . . ?
C42 C37 As2 118.4(3) . . ?
C37 C38 C39 120.3(4) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C40 119.6(4) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C41 C40 C39 120.4(4) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 120.4(4) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C37 C42 C41 119.6(4) . . ?
C37 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C48 C43 C44 119.8(3) . . ?
C48 C43 As2 120.0(3) . . ?
C44 C43 As2 120.2(3) . . ?
C45 C44 C43 119.6(4) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 121.1(4) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C47 C46 C45 119.3(4) . . ?
C47 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C46 C47 C48 120.1(4) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C43 C48 C47 120.2(4) . . ?
C43 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C50 C49 C54 118.5(4) . . ?
C50 C49 As2 117.7(3) . . ?
C54 C49 As2 123.8(3) . . ?
C51 C50 C49 120.5(4) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C50 C51 C52 120.7(4) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C53 C52 C51 119.5(4) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C52 C53 C54 120.5(4) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C53 C54 C49 120.3(4) . . ?
C53 C54 H54 119.9 . . ?
C49 C54 H54 119.9 . . ?
O61 C60 Ru1 177.0(3) . . ?
C1 N1 N2 117.6(3) . . ?
C1 N1 Ru1 127.5(3) . . ?
N2 N1 Ru1 114.9(2) . . ?
C12 N2 N1 111.5(3) . . ?
C3 O1 Ru1 122.3(2) . . ?
C12 O2 Ru1 110.8(2) . . ?
C71 O70 H70 124.2 . . ?
O70 C71 H71A 109.5 . . ?
O70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
O70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 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
C60 Ru1 As1 C19 -80.73(16) . . . . ?
N1 Ru1 As1 C19 93.70(15) . . . . ?
O2 Ru1 As1 C19 15.69(13) . . . . ?
O1 Ru1 As1 C19 -175.46(13) . . . . ?
As2 Ru1 As1 C19 94.3(4) . . . . ?
C60 Ru1 As1 C31 37.60(17) . . . . ?
N1 Ru1 As1 C31 -147.97(15) . . . . ?
O2 Ru1 As1 C31 134.02(14) . . . . ?
O1 Ru1 As1 C31 -57.13(14) . . . . ?
As2 Ru1 As1 C31 -147.4(4) . . . . ?
C60 Ru1 As1 C25 157.80(17) . . . . ?
N1 Ru1 As1 C25 -27.77(16) . . . . ?
O2 Ru1 As1 C25 -105.78(15) . . . . ?
O1 Ru1 As1 C25 63.07(15) . . . . ?
As2 Ru1 As1 C25 -27.2(4) . . . . ?
C60 Ru1 As2 C49 83.78(16) . . . . ?
N1 Ru1 As2 C49 -90.65(14) . . . . ?
O2 Ru1 As2 C49 -12.62(13) . . . . ?
O1 Ru1 As2 C49 178.48(13) . . . . ?
As1 Ru1 As2 C49 -91.2(4) . . . . ?
C60 Ru1 As2 C37 -32.89(17) . . . . ?
N1 Ru1 As2 C37 152.69(15) . . . . ?
O2 Ru1 As2 C37 -129.29(14) . . . . ?
O1 Ru1 As2 C37 61.82(14) . . . . ?
As1 Ru1 As2 C37 152.1(4) . . . . ?
C60 Ru1 As2 C43 -154.51(16) . . . . ?
N1 Ru1 As2 C43 31.06(15) . . . . ?
O2 Ru1 As2 C43 109.09(14) . . . . ?
O1 Ru1 As2 C43 -59.81(14) . . . . ?
As1 Ru1 As2 C43 30.5(4) . . . . ?
N1 C1 C2 C3 1.4(6) . . . . ?
N1 C1 C2 C7 -177.4(3) . . . . ?
C1 C2 C3 O1 -0.9(6) . . . . ?
C7 C2 C3 O1 177.8(4) . . . . ?
C1 C2 C3 C4 178.4(4) . . . . ?
C7 C2 C3 C4 -2.8(5) . . . . ?
O1 C3 C4 C5 179.9(4) . . . . ?
C2 C3 C4 C5 0.5(6) . . . . ?
C3 C4 C5 C6 2.2(6) . . . . ?
C4 C5 C6 C7 -2.5(6) . . . . ?
C4 C5 C6 C8 177.5(4) . . . . ?
C8 C6 C7 C11 -0.6(6) . . . . ?
C5 C6 C7 C11 179.4(4) . . . . ?
C8 C6 C7 C2 -179.9(4) . . . . ?
C5 C6 C7 C2 0.1(6) . . . . ?
C1 C2 C7 C6 -178.6(4) . . . . ?
C3 C2 C7 C6 2.6(5) . . . . ?
C1 C2 C7 C11 2.1(6) . . . . ?
C3 C2 C7 C11 -176.7(4) . . . . ?
C7 C6 C8 C9 0.2(7) . . . . ?
C5 C6 C8 C9 -179.8(4) . . . . ?
C6 C8 C9 C10 -0.6(7) . . . . ?
C8 C9 C10 C11 1.5(7) . . . . ?
C9 C10 C11 C7 -1.9(7) . . . . ?
C6 C7 C11 C10 1.5(6) . . . . ?
C2 C7 C11 C10 -179.2(4) . . . . ?
O2 C12 C13 C14 32.3(6) . . . . ?
N2 C12 C13 C14 -146.9(5) . . . . ?
O2 C12 C13 C18 -142.1(5) . . . . ?
N2 C12 C13 C18 38.7(6) . . . . ?
C18 C13 C14 C15 -5.7(10) . . . . ?
C12 C13 C14 C15 179.8(6) . . . . ?
C13 C14 C15 C16 -0.4(13) . . . . ?
C14 C15 C16 C17 6.9(11) . . . . ?
C15 C16 C17 C18 -7.0(11) . . . . ?
C16 C17 C18 C13 0.8(11) . . . . ?
C14 C13 C18 C17 5.2(10) . . . . ?
C12 C13 C18 C17 179.9(6) . . . . ?
C31 As1 C19 C20 96.9(3) . . . . ?
C25 As1 C19 C20 -8.0(4) . . . . ?
Ru1 As1 C19 C20 -136.0(3) . . . . ?
C31 As1 C19 C24 -80.4(3) . . . . ?
C25 As1 C19 C24 174.7(3) . . . . ?
Ru1 As1 C19 C24 46.6(3) . . . . ?
C24 C19 C20 C21 1.2(6) . . . . ?
As1 C19 C20 C21 -176.1(3) . . . . ?
C19 C20 C21 C22 1.6(6) . . . . ?
C20 C21 C22 C23 -2.9(6) . . . . ?
C21 C22 C23 C24 1.3(6) . . . . ?
C22 C23 C24 C19 1.5(6) . . . . ?
C20 C19 C24 C23 -2.7(6) . . . . ?
As1 C19 C24 C23 174.7(3) . . . . ?
C19 As1 C25 C30 -55.6(3) . . . . ?
C31 As1 C25 C30 -160.4(3) . . . . ?
Ru1 As1 C25 C30 71.2(3) . . . . ?
C19 As1 C25 C26 127.6(3) . . . . ?
C31 As1 C25 C26 22.8(3) . . . . ?
Ru1 As1 C25 C26 -105.6(3) . . . . ?
C30 C25 C26 C27 2.0(6) . . . . ?
As1 C25 C26 C27 178.8(3) . . . . ?
C25 C26 C27 C28 0.4(6) . . . . ?
C26 C27 C28 C29 -2.1(7) . . . . ?
C27 C28 C29 C30 1.3(7) . . . . ?
C26 C25 C30 C29 -2.8(6) . . . . ?
As1 C25 C30 C29 -179.6(3) . . . . ?
C28 C29 C30 C25 1.1(6) . . . . ?
C19 As1 C31 C32 150.1(3) . . . . ?
C25 As1 C31 C32 -102.9(3) . . . . ?
Ru1 As1 C31 C32 24.9(3) . . . . ?
C19 As1 C31 C36 -32.1(3) . . . . ?
C25 As1 C31 C36 74.9(3) . . . . ?
Ru1 As1 C31 C36 -157.2(3) . . . . ?
C36 C31 C32 C33 1.4(6) . . . . ?
As1 C31 C32 C33 179.3(3) . . . . ?
C31 C32 C33 C34 -1.1(6) . . . . ?
C32 C33 C34 C35 0.7(7) . . . . ?
C33 C34 C35 C36 -0.6(6) . . . . ?
C34 C35 C36 C31 1.0(6) . . . . ?
C32 C31 C36 C35 -1.3(6) . . . . ?
As1 C31 C36 C35 -179.2(3) . . . . ?
C49 As2 C37 C38 24.5(3) . . . . ?
C43 As2 C37 C38 -84.8(3) . . . . ?
Ru1 As2 C37 C38 147.7(3) . . . . ?
C49 As2 C37 C42 -152.3(3) . . . . ?
C43 As2 C37 C42 98.5(3) . . . . ?
Ru1 As2 C37 C42 -29.1(3) . . . . ?
C42 C37 C38 C39 2.1(5) . . . . ?
As2 C37 C38 C39 -174.7(3) . . . . ?
C37 C38 C39 C40 -0.9(6) . . . . ?
C38 C39 C40 C41 -0.9(6) . . . . ?
C39 C40 C41 C42 1.5(6) . . . . ?
C38 C37 C42 C41 -1.5(5) . . . . ?
As2 C37 C42 C41 175.3(3) . . . . ?
C40 C41 C42 C37 -0.3(6) . . . . ?
C49 As2 C43 C48 -119.8(3) . . . . ?
C37 As2 C43 C48 -13.3(3) . . . . ?
Ru1 As2 C43 C48 114.2(3) . . . . ?
C49 As2 C43 C44 63.3(3) . . . . ?
C37 As2 C43 C44 169.8(3) . . . . ?
Ru1 As2 C43 C44 -62.7(3) . . . . ?
C48 C43 C44 C45 0.9(6) . . . . ?
As2 C43 C44 C45 177.9(3) . . . . ?
C43 C44 C45 C46 -0.8(6) . . . . ?
C44 C45 C46 C47 0.4(6) . . . . ?
C45 C46 C47 C48 -0.1(6) . . . . ?
C44 C43 C48 C47 -0.7(6) . . . . ?
As2 C43 C48 C47 -177.6(3) . . . . ?
C46 C47 C48 C43 0.2(6) . . . . ?
C37 As2 C49 C50 51.5(3) . . . . ?
C43 As2 C49 C50 159.9(3) . . . . ?
Ru1 As2 C49 C50 -72.9(3) . . . . ?
C37 As2 C49 C54 -130.2(3) . . . . ?
C43 As2 C49 C54 -21.8(3) . . . . ?
Ru1 As2 C49 C54 105.4(3) . . . . ?
C54 C49 C50 C51 1.1(5) . . . . ?
As2 C49 C50 C51 179.5(3) . . . . ?
C49 C50 C51 C52 -0.6(6) . . . . ?
C50 C51 C52 C53 -0.7(6) . . . . ?
C51 C52 C53 C54 1.4(6) . . . . ?
C52 C53 C54 C49 -0.8(6) . . . . ?
C50 C49 C54 C53 -0.4(6) . . . . ?
As2 C49 C54 C53 -178.7(3) . . . . ?
N1 Ru1 C60 O61 -12(7) . . . . ?
O2 Ru1 C60 O61 -31(6) . . . . ?
O1 Ru1 C60 O61 150(6) . . . . ?
As1 Ru1 C60 O61 60(6) . . . . ?
As2 Ru1 C60 O61 -120(6) . . . . ?
C2 C1 N1 N2 178.4(3) . . . . ?
C2 C1 N1 Ru1 1.6(6) . . . . ?
C60 Ru1 N1 C1 158.9(12) . . . . ?
O2 Ru1 N1 C1 177.5(3) . . . . ?
O1 Ru1 N1 C1 -3.4(3) . . . . ?
As1 Ru1 N1 C1 86.9(3) . . . . ?
As2 Ru1 N1 C1 -93.0(3) . . . . ?
C60 Ru1 N1 N2 -18.0(14) . . . . ?
O2 Ru1 N1 N2 0.6(2) . . . . ?
O1 Ru1 N1 N2 179.7(2) . . . . ?
As1 Ru1 N1 N2 -89.9(2) . . . . ?
As2 Ru1 N1 N2 90.1(2) . . . . ?
O2 C12 N2 N1 -0.5(5) . . . . ?
C13 C12 N2 N1 178.6(3) . . . . ?
C1 N1 N2 C12 -177.5(3) . . . . ?
Ru1 N1 N2 C12 -0.3(4) . . . . ?
C2 C3 O1 Ru1 -2.3(5) . . . . ?
C4 C3 O1 Ru1 178.4(2) . . . . ?
C60 Ru1 O1 C3 -174.6(3) . . . . ?
N1 Ru1 O1 C3 3.6(3) . . . . ?
O2 Ru1 O1 C3 8.2(6) . . . . ?
As1 Ru1 O1 C3 -83.8(3) . . . . ?
As2 Ru1 O1 C3 93.0(3) . . . . ?
N2 C12 O2 Ru1 1.0(4) . . . . ?
C13 C12 O2 Ru1 -178.1(3) . . . . ?
C60 Ru1 O2 C12 177.3(2) . . . . ?
N1 Ru1 O2 C12 -0.8(2) . . . . ?
O1 Ru1 O2 C12 -5.5(6) . . . . ?
As1 Ru1 O2 C12 86.5(2) . . . . ?
As2 Ru1 O2 C12 -90.3(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        59.99
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.080


