# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2009

####################################################################### 
# 
# 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_br769a
_audit_block_doi                 10.5517/ccr2n1h
_database_code_depnum_ccdc_archive 'CCDC 687736'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/b810720c 2009
_audit_update_record             
;
2008-05-13 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;

_audit_creation_date             2007-11-27T08:59:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_sum            'C41.50 H36 Cl2 N3 P Ru'
_chemical_formula_moiety         'C41 H35 Cl1 N3 P Ru, 0.5(C H2 Cl2)'
_chemical_formula_weight         779.67

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P_1_21/n_1
_symmetry_space_group_name_Hall  -p_2yn

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

_cell_length_a                   19.8831(6)
_cell_length_b                   8.7254(3)
_cell_length_c                   24.0230(8)
_cell_angle_alpha                90
_cell_angle_beta                 114.1010(10)
_cell_angle_gamma                90
_cell_volume                     3804.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7652
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      35.6

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1596
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.627
_exptl_crystal_description       needles
_exptl_crystal_size_max          .55
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            dark-red

_diffrn_measurement_device_type  
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS; Sheldrick, 1996
;
_exptl_absorpt_correction_T_min  .83
_exptl_absorpt_correction_T_max  .91


#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_R_equivalents  .086
_diffrn_reflns_av_unetI/netI     0.1228
_diffrn_reflns_number            19967
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.13
_diffrn_reflns_theta_max         37.55
_diffrn_reflns_theta_full        37.55
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             19967
_reflns_number_gt                9825
_reflns_threshold_expression     I>2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_structure_solution    xtal
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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)+(0.0443P)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_number_reflns         19967
_refine_ls_number_parameters     483
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1062
_refine_ls_wR_factor_gt          0.0835
_refine_ls_goodness_of_fit_ref   0.847
_refine_ls_restrained_S_all      0.848
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.094

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Ru Ru 0.391150(6) 0.342280(14) 0.216153(6) 0.02079(3) Uani 1 1 d . . .
Cl Cl 0.34092(2) 0.09466(5) 0.21443(2) 0.03181(9) Uani 1 1 d . . .
P1 P 0.40613(2) 0.26040(5) 0.128745(19) 0.02388(9) Uani 1 1 d . . .
C111 C 0.41783(8) 0.4145(2) 0.08232(7) 0.0279(4) Uani 1 1 d . . .
C112 C 0.47022(10) 0.5269(2) 0.11142(8) 0.0358(4) Uani 1 1 d . . .
H112 H 0.4987 0.521 0.1542 0.043 Uiso 1 1 calc R . .
C113 C 0.48107(11) 0.6472(2) 0.07839(9) 0.0463(5) Uani 1 1 d . . .
H113 H 0.5175 0.7226 0.0982 0.056 Uiso 1 1 calc R . .
C114 C 0.43874(12) 0.6570(2) 0.01659(10) 0.0533(5) Uani 1 1 d . . .
H114 H 0.4449 0.7415 -0.0058 0.064 Uiso 1 1 calc R . .
C115 C 0.38799(13) 0.5461(3) -0.01270(10) 0.0545(6) Uani 1 1 d . . .
H115 H 0.3598 0.5529 -0.0555 0.065 Uiso 1 1 calc R . .
C116 C 0.37751(11) 0.4238(2) 0.01975(8) 0.0411(5) Uani 1 1 d . . .
H116 H 0.3427 0.3463 -0.0009 0.049 Uiso 1 1 calc R . .
C121 C 0.33069(9) 0.1444(2) 0.07598(8) 0.0314(4) Uani 1 1 d . . .
C122 C 0.34218(11) 0.0068(2) 0.05260(9) 0.0407(5) Uani 1 1 d . . .
H122 H 0.391 -0.0273 0.0621 0.049 Uiso 1 1 calc R . .
C123 C 0.28297(13) -0.0818(2) 0.01535(9) 0.0520(6) Uani 1 1 d . . .
H123 H 0.2916 -0.1761 -0.0004 0.062 Uiso 1 1 calc R . .
C124 C 0.21256(12) -0.0346(3) 0.00116(10) 0.0551(6) Uani 1 1 d . . .
H124 H 0.1723 -0.097 -0.0236 0.066 Uiso 1 1 calc R . .
C125 C 0.19986(12) 0.1044(3) 0.02284(11) 0.0675(8) Uani 1 1 d . . .
H125 H 0.1508 0.1391 0.0121 0.081 Uiso 1 1 calc R . .
C126 C 0.25890(11) 0.1933(3) 0.06035(10) 0.0581(7) Uani 1 1 d . . .
H126 H 0.2501 0.2883 0.0754 0.07 Uiso 1 1 calc R . .
C131 C 0.48734(8) 0.14055(18) 0.14472(7) 0.0262(3) Uani 1 1 d . . .
C132 C 0.50890(8) 0.03716(18) 0.19279(8) 0.0275(4) Uani 1 1 d . . .
H132 H 0.481 0.0279 0.2166 0.033 Uiso 1 1 calc R . .
C133 C 0.57122(9) -0.0528(2) 0.20605(8) 0.0332(4) Uani 1 1 d . . .
H133 H 0.586 -0.1227 0.2392 0.04 Uiso 1 1 calc R . .
C134 C 0.61168(9) -0.0413(2) 0.17138(9) 0.0380(5) Uani 1 1 d . . .
H134 H 0.6544 -0.1027 0.1808 0.046 Uiso 1 1 calc R . .
C135 C 0.59017(10) 0.0592(2) 0.12311(9) 0.0426(5) Uani 1 1 d . . .
H135 H 0.6177 0.0664 0.0989 0.051 Uiso 1 1 calc R . .
C136 C 0.52799(9) 0.1503(2) 0.10972(8) 0.0374(4) Uani 1 1 d . . .
H136 H 0.5133 0.2196 0.0764 0.045 Uiso 1 1 calc R . .
C1 C 0.48668(8) 0.31903(17) 0.26048(7) 0.0235(3) Uani 1 1 d . . .
C2 C 0.56066(8) 0.31287(18) 0.29792(7) 0.0257(4) Uani 1 1 d . . .
C21 C 0.61252(8) 0.42672(18) 0.28988(7) 0.0273(4) Uani 1 1 d . . .
C22 C 0.64097(10) 0.5469(2) 0.33091(10) 0.0418(5) Uani 1 1 d . . .
H22 H 0.6271 0.5583 0.3641 0.05 Uiso 1 1 calc R . .
C23 C 0.68974(11) 0.6502(2) 0.32328(12) 0.0553(7) Uani 1 1 d . . .
H23 H 0.7099 0.7311 0.3517 0.066 Uiso 1 1 calc R . .
C24 C 0.70893(10) 0.6358(2) 0.27482(11) 0.0526(6) Uani 1 1 d . . .
H24 H 0.7422 0.7068 0.2698 0.063 Uiso 1 1 calc R . .
C25 C 0.68050(10) 0.5200(2) 0.23398(10) 0.0488(5) Uani 1 1 d . . .
H25 H 0.6933 0.5117 0.2001 0.059 Uiso 1 1 calc R . .
C26 C 0.63272(9) 0.4138(2) 0.24159(9) 0.0364(4) Uani 1 1 d . . .
H26 H 0.6139 0.332 0.2134 0.044 Uiso 1 1 calc R . .
C3 C 0.58529(9) 0.19107(19) 0.34042(8) 0.0301(4) Uani 1 1 d . . .
C31 C 0.52978(11) 0.0935(2) 0.34617(9) 0.0428(5) Uani 1 1 d . . .
N31 N 0.48805(11) 0.0111(2) 0.35152(9) 0.0712(7) Uani 1 1 d . . .
C4 C 0.65720(10) 0.1493(2) 0.37734(8) 0.0353(4) Uani 1 1 d . . .
C41 C 0.67153(11) 0.0204(2) 0.41740(10) 0.0478(6) Uani 1 1 d . . .
N41 N 0.68421(12) -0.0834(2) 0.44910(10) 0.0727(7) Uani 1 1 d . . .
C42 C 0.72143(10) 0.2201(3) 0.37663(9) 0.0440(5) Uani 1 1 d . . .
N42 N 0.77601(9) 0.2667(3) 0.37904(9) 0.0688(6) Uani 1 1 d . . .
C101 C 0.38634(9) 0.53097(19) 0.27709(8) 0.0306(4) Uani 1 1 d . . .
C102 C 0.37605(9) 0.59326(19) 0.21910(9) 0.0347(4) Uani 1 1 d . . .
C103 C 0.30568(10) 0.5417(2) 0.17468(8) 0.0346(4) Uani 1 1 d . . .
C104 C 0.27576(8) 0.44109(19) 0.20386(8) 0.0281(4) Uani 1 1 d . . .
C105 C 0.32665(8) 0.43023(18) 0.26735(7) 0.0271(3) Uani 1 1 d . . .
C106 C 0.44612(11) 0.5727(3) 0.33758(10) 0.0549(6) Uani 1 1 d . . .
H10A H 0.43 0.6594 0.355 0.082 Uiso 1 1 calc R . .
H10B H 0.4907 0.6014 0.332 0.082 Uiso 1 1 calc R . .
H10C H 0.4568 0.4847 0.3652 0.082 Uiso 1 1 calc R . .
C107 C 0.42174(12) 0.7203(2) 0.21010(12) 0.0649(6) Uani 1 1 d . . .
H10D H 0.4094 0.8172 0.2243 0.097 Uiso 1 1 calc R . .
H10E H 0.4115 0.7288 0.1667 0.097 Uiso 1 1 calc R . .
H10F H 0.4741 0.6977 0.2334 0.097 Uiso 1 1 calc R . .
C108 C 0.27026(13) 0.6003(3) 0.11034(9) 0.0609(6) Uani 1 1 d . . .
H10G H 0.2251 0.5422 0.0877 0.091 Uiso 1 1 calc R . .
H10H H 0.3044 0.5878 0.0906 0.091 Uiso 1 1 calc R . .
H10I H 0.2582 0.7091 0.1107 0.091 Uiso 1 1 calc R . .
C109 C 0.20289(9) 0.3613(2) 0.17706(10) 0.0464(5) Uani 1 1 d . . .
H10J H 0.1711 0.4006 0.196 0.07 Uiso 1 1 calc R . .
H10K H 0.2102 0.2509 0.1846 0.07 Uiso 1 1 calc R . .
H10L H 0.1797 0.3802 0.133 0.07 Uiso 1 1 calc R . .
C100 C 0.31337(10) 0.3418(2) 0.31503(9) 0.0420(4) Uani 1 1 d . . .
H10M H 0.3606 0.3201 0.3492 0.063 Uiso 1 1 calc R . .
H10N H 0.2886 0.2451 0.2976 0.063 Uiso 1 1 calc R . .
H10O H 0.2822 0.402 0.3296 0.063 Uiso 1 1 calc R . .
Cl11 Cl 0.5567(2) 0.1388(6) 0.51191(18) 0.1202(16) Uani 0.25 1 d PD A 1
Cl12 Cl 0.4771(2) 0.3850(8) 0.4944(2) 0.170(3) Uani 0.25 1 d PD . 1
C10 C 0.4597(8) 0.188(2) 0.4746(7) 0.137(7) Uani 0.25 1 d PD A 1
H10P H 0.4385 0.1693 0.43 0.164 Uiso 0.25 1 calc PR A 1
H10Q H 0.4294 0.1373 0.4933 0.164 Uiso 0.25 1 calc PR A 1
Cl21 Cl 0.4986(4) 0.2049(11) 0.5005(3) 0.222(4) Uani 0.25 1 d PD . 2
Cl22 Cl 0.5161(7) -0.0950(14) 0.5042(4) 0.432(10) Uani 0.25 1 d PD . 2
C20 C 0.4507(8) 0.0164(18) 0.4840(5) 0.099(5) Uani 0.25 1 d PD B 2
H20A H 0.4208 0.0018 0.508 0.119 Uiso 0.25 1 calc PR B 2
H20B H 0.4187 0.0051 0.44 0.119 Uiso 0.25 1 calc PR B 2



#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
Ru C1 1.7695(14) . ?
Ru C102 2.2155(17) . ?
Ru C101 2.2309(17) . ?
Ru C105 2.2436(17) . ?
Ru P1 2.3493(5) . ?
Ru C103 2.3504(16) . ?
Ru C104 2.3539(16) . ?
Ru Cl 2.3735(4) . ?
P1 C111 1.8212(17) . ?
P1 C121 1.8246(17) . ?
P1 C131 1.8280(16) . ?
C111 C116 1.387(2) . ?
C111 C112 1.393(2) . ?
C112 C113 1.385(3) . ?
C112 H112 0.95 . ?
C113 C114 1.378(3) . ?
C113 H113 0.95 . ?
C114 C115 1.367(3) . ?
C114 H114 0.95 . ?
C115 C116 1.386(3) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C121 C122 1.383(3) . ?
C121 C126 1.387(3) . ?
C122 C123 1.387(3) . ?
C122 H122 0.95 . ?
C123 C124 1.362(3) . ?
C123 H123 0.95 . ?
C124 C125 1.383(3) . ?
C124 H124 0.95 . ?
C125 C126 1.388(3) . ?
C125 H125 0.95 . ?
C126 H126 0.95 . ?
C131 C136 1.387(2) . ?
C131 C132 1.388(2) . ?
C132 C133 1.390(2) . ?
C132 H132 0.95 . ?
C133 C134 1.378(3) . ?
C133 H133 0.95 . ?
C134 C135 1.375(3) . ?
C134 H134 0.95 . ?
C135 C136 1.393(2) . ?
C135 H135 0.95 . ?
C136 H136 0.95 . ?
C1 C2 1.377(2) . ?
C2 C3 1.415(2) . ?
C2 C21 1.500(2) . ?
C21 C26 1.378(3) . ?
C21 C22 1.391(2) . ?
C22 C23 1.390(3) . ?
C22 H22 0.95 . ?
C23 C24 1.371(4) . ?
C23 H23 0.95 . ?
C24 C25 1.360(3) . ?
C24 H24 0.95 . ?
C25 C26 1.392(3) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C3 C4 1.389(2) . ?
C3 C31 1.444(3) . ?
C31 N31 1.144(3) . ?
C4 C42 1.425(3) . ?
C4 C41 1.431(3) . ?
C41 N41 1.143(3) . ?
C42 N42 1.138(3) . ?
C101 C105 1.417(2) . ?
C101 C102 1.430(3) . ?
C101 C106 1.499(2) . ?
C102 C103 1.442(2) . ?
C102 C107 1.504(3) . ?
C103 C104 1.399(3) . ?
C103 C108 1.503(3) . ?
C104 C105 1.449(2) . ?
C104 C109 1.495(2) . ?
C105 C100 1.491(3) . ?
C106 H10A 0.98 . ?
C106 H10B 0.98 . ?
C106 H10C 0.98 . ?
C107 H10D 0.98 . ?
C107 H10E 0.98 . ?
C107 H10F 0.98 . ?
C108 H10G 0.98 . ?
C108 H10H 0.98 . ?
C108 H10I 0.98 . ?
C109 H10J 0.98 . ?
C109 H10K 0.98 . ?
C109 H10L 0.98 . ?
C100 H10M 0.98 . ?
C100 H10N 0.98 . ?
C100 H10O 0.98 . ?
Cl11 C10 1.814(14) . ?
Cl12 C10 1.783(19) . ?
Cl12 Cl12 2.175(13) 3_666 ?
C10 H10P 0.99 . ?
C10 H10Q 0.99 . ?
Cl21 C20 1.861(17) . ?
Cl22 C20 1.536(18) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru C102 102.73(7) . . ?
C1 Ru C101 90.74(6) . . ?
C102 Ru C101 37.52(7) . . ?
C1 Ru C105 115.00(6) . . ?
C102 Ru C105 61.91(6) . . ?
C101 Ru C105 36.93(6) . . ?
C1 Ru P1 90.36(5) . . ?
C102 Ru P1 113.42(5) . . ?
C101 Ru P1 149.99(5) . . ?
C105 Ru P1 154.61(4) . . ?
C1 Ru C103 138.81(7) . . ?
C102 Ru C103 36.67(6) . . ?
C101 Ru C103 60.96(6) . . ?
C105 Ru C103 60.20(6) . . ?
P1 Ru C103 100.36(5) . . ?
C1 Ru C104 150.37(6) . . ?
C102 Ru C104 60.27(6) . . ?
C101 Ru C104 60.74(6) . . ?
C105 Ru C104 36.63(6) . . ?
P1 Ru C104 118.17(4) . . ?
C103 Ru C104 34.59(6) . . ?
C1 Ru Cl 104.29(5) . . ?
C102 Ru Cl 147.01(5) . . ?
C101 Ru Cl 123.55(5) . . ?
C105 Ru Cl 89.44(4) . . ?
P1 Ru Cl 85.047(16) . . ?
C103 Ru Cl 116.12(5) . . ?
C104 Ru Cl 87.11(4) . . ?
C111 P1 C121 104.98(8) . . ?
C111 P1 C131 103.19(7) . . ?
C121 P1 C131 103.50(8) . . ?
C111 P1 Ru 114.67(6) . . ?
C121 P1 Ru 114.93(6) . . ?
C131 P1 Ru 114.19(5) . . ?
C116 C111 C112 119.03(17) . . ?
C116 C111 P1 123.02(14) . . ?
C112 C111 P1 117.95(12) . . ?
C113 C112 C111 120.37(17) . . ?
C113 C112 H112 119.8 . . ?
C111 C112 H112 119.8 . . ?
C114 C113 C112 119.67(19) . . ?
C114 C113 H113 120.2 . . ?
C112 C113 H113 120.2 . . ?
C115 C114 C113 120.53(19) . . ?
C115 C114 H114 119.7 . . ?
C113 C114 H114 119.7 . . ?
C114 C115 C116 120.28(19) . . ?
C114 C115 H115 119.9 . . ?
C116 C115 H115 119.9 . . ?
C115 C116 C111 120.08(19) . . ?
C115 C116 H116 120 . . ?
C111 C116 H116 120 . . ?
C122 C121 C126 118.66(17) . . ?
C122 C121 P1 122.58(13) . . ?
C126 C121 P1 118.72(14) . . ?
C121 C122 C123 120.54(19) . . ?
C121 C122 H122 119.7 . . ?
C123 C122 H122 119.7 . . ?
C124 C123 C122 120.5(2) . . ?
C124 C123 H123 119.7 . . ?
C122 C123 H123 119.7 . . ?
C123 C124 C125 119.9(2) . . ?
C123 C124 H124 120.1 . . ?
C125 C124 H124 120.1 . . ?
C124 C125 C126 119.9(2) . . ?
C124 C125 H125 120.1 . . ?
C126 C125 H125 120.1 . . ?
C121 C126 C125 120.5(2) . . ?
C121 C126 H126 119.7 . . ?
C125 C126 H126 119.7 . . ?
C136 C131 C132 119.06(15) . . ?
C136 C131 P1 121.42(13) . . ?
C132 C131 P1 119.52(13) . . ?
C131 C132 C133 120.11(17) . . ?
C131 C132 H132 119.9 . . ?
C133 C132 H132 119.9 . . ?
C134 C133 C132 120.42(17) . . ?
C134 C133 H133 119.8 . . ?
C132 C133 H133 119.8 . . ?
C135 C134 C133 119.92(16) . . ?
C135 C134 H134 120 . . ?
C133 C134 H134 120 . . ?
C134 C135 C136 119.99(18) . . ?
C134 C135 H135 120 . . ?
C136 C135 H135 120 . . ?
C131 C136 C135 120.49(17) . . ?
C131 C136 H136 119.8 . . ?
C135 C136 H136 119.8 . . ?
C2 C1 Ru 174.69(13) . . ?
C1 C2 C3 117.60(15) . . ?
C1 C2 C21 119.82(14) . . ?
C3 C2 C21 122.46(14) . . ?
C26 C21 C22 118.94(17) . . ?
C26 C21 C2 120.41(15) . . ?
C22 C21 C2 120.65(17) . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H22 120 . . ?
C21 C22 H22 120 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 120.36(19) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C4 C3 C2 128.37(16) . . ?
C4 C3 C31 114.32(16) . . ?
C2 C3 C31 117.30(15) . . ?
N31 C31 C3 177.0(2) . . ?
C3 C4 C42 124.92(17) . . ?
C3 C4 C41 120.42(17) . . ?
C42 C4 C41 114.55(16) . . ?
N41 C41 C4 178.6(3) . . ?
N42 C42 C4 174.2(2) . . ?
C105 C101 C102 107.32(14) . . ?
C105 C101 C106 126.14(18) . . ?
C102 C101 C106 126.40(17) . . ?
C105 C101 Ru 72.02(9) . . ?
C102 C101 Ru 70.66(10) . . ?
C106 C101 Ru 125.87(12) . . ?
C101 C102 C103 108.17(15) . . ?
C101 C102 C107 124.45(17) . . ?
C103 C102 C107 125.75(18) . . ?
C101 C102 Ru 71.83(9) . . ?
C103 C102 Ru 76.76(10) . . ?
C107 C102 Ru 128.77(13) . . ?
C104 C103 C102 107.92(15) . . ?
C104 C103 C108 127.77(17) . . ?
C102 C103 C108 124.10(18) . . ?
C104 C103 Ru 72.84(9) . . ?
C102 C103 Ru 66.57(9) . . ?
C108 C103 Ru 129.94(13) . . ?
C103 C104 C105 108.15(14) . . ?
C103 C104 C109 127.73(16) . . ?
C105 C104 C109 124.07(17) . . ?
C103 C104 Ru 72.57(9) . . ?
C105 C104 Ru 67.54(9) . . ?
C109 C104 Ru 127.37(12) . . ?
C101 C105 C104 108.12(15) . . ?
C101 C105 C100 126.37(15) . . ?
C104 C105 C100 125.16(15) . . ?
C101 C105 Ru 71.05(10) . . ?
C104 C105 Ru 75.83(10) . . ?
C100 C105 Ru 124.35(12) . . ?
C101 C106 H10A 109.5 . . ?
C101 C106 H10B 109.5 . . ?
H10A C106 H10B 109.5 . . ?
C101 C106 H10C 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C102 C107 H10D 109.5 . . ?
C102 C107 H10E 109.5 . . ?
H10D C107 H10E 109.5 . . ?
C102 C107 H10F 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
C103 C108 H10G 109.5 . . ?
C103 C108 H10H 109.5 . . ?
H10G C108 H10H 109.5 . . ?
C103 C108 H10I 109.5 . . ?
H10G C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
C104 C109 H10J 109.5 . . ?
C104 C109 H10K 109.5 . . ?
H10J C109 H10K 109.5 . . ?
C104 C109 H10L 109.5 . . ?
H10J C109 H10L 109.5 . . ?
H10K C109 H10L 109.5 . . ?
C105 C100 H10M 109.5 . . ?
C105 C100 H10N 109.5 . . ?
H10M C100 H10N 109.5 . . ?
C105 C100 H10O 109.5 . . ?
H10M C100 H10O 109.5 . . ?
H10N C100 H10O 109.5 . . ?
Cl12 C10 Cl11 92.5(8) . . ?
Cl12 C10 H10P 113.2 . . ?
Cl11 C10 H10P 113.2 . . ?
Cl12 C10 H10Q 113.2 . . ?
Cl11 C10 H10Q 113.2 . . ?
H10P C10 H10Q 110.6 . . ?
Cl22 C20 Cl21 101.4(10) . . ?
Cl22 C20 H20A 111.5 . . ?
Cl21 C20 H20A 111.5 . . ?
Cl22 C20 H20B 111.5 . . ?
Cl21 C20 H20B 111.5 . . ?
H20A C20 H20B 109.3 . . ?

#===END




####################################################################### 
# 
# 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_br908
_audit_block_doi                 10.5517/ccr2n2j
_database_code_depnum_ccdc_archive 'CCDC 687737'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/b810720c 2009
_audit_update_record             
;
2008-05-13 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;

_audit_creation_date             2007-11-27T13:43:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_sum            'C55 H42 N4 Os P2'
_chemical_formula_moiety         'C49 H36 N4 Os P2, C6 H6'
_chemical_formula_weight         1011.07

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P_-1
_symmetry_space_group_name_Hall  -p_1

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

_cell_length_a                   9.8081(7)
_cell_length_b                   10.9462(8)
_cell_length_c                   21.134(2)
_cell_angle_alpha                95.985(2)
_cell_angle_beta                 90.544(2)
_cell_angle_gamma                102.438(2)
_cell_volume                     2202.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8192
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      74.1

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1012
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.011
_exptl_crystal_description       plate
_exptl_crystal_size_max          .44
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .08
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            dark_red

_diffrn_measurement_device_type  
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS; Sheldrick, 1996
;
_exptl_absorpt_correction_T_min  .43
_exptl_absorpt_correction_T_max  .67

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_R_equivalents  .033
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_number            22647
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         0.97
_diffrn_reflns_theta_max         37.78
_diffrn_reflns_theta_full        37.25
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.959
_reflns_number_total             22647
_reflns_number_gt                19652
_reflns_threshold_expression     I>2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_structure_solution    xtal
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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)+(0.0331P)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_number_reflns         22647
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0624
_refine_ls_wR_factor_gt          0.0607
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         2.072
_refine_diff_density_min         -2.085
_refine_diff_density_rms         0.114

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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'
Os Os -1.2165 7.603 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Os Os 0.315421(6) 0.214377(5) 0.245248(3) 0.01322(2) Uani 1 1 d . . .
P1 P 0.12441(4) 0.21508(4) 0.311137(19) 0.01587(7) Uani 1 1 d . . .
C111 C -0.01546(17) 0.07139(16) 0.30132(8) 0.0190(3) Uani 1 1 d . . .
C112 C -0.15753(19) 0.07101(19) 0.30187(10) 0.0285(4) Uani 1 1 d . . .
H112 H -0.1871 0.1485 0.3059 0.034 Uiso 1 1 calc R . .
C113 C -0.2571(2) -0.0424(2) 0.29656(12) 0.0383(5) Uani 1 1 d . . .
H113 H -0.3537 -0.0416 0.2964 0.046 Uiso 1 1 calc R . .
C114 C -0.2150(2) -0.1563(2) 0.29160(11) 0.0360(5) Uani 1 1 d . . .
H114 H -0.2826 -0.2334 0.2888 0.043 Uiso 1 1 calc R . .
C115 C -0.0742(2) -0.15651(18) 0.29074(10) 0.0300(4) Uani 1 1 d . . .
H115 H -0.045 -0.2342 0.2875 0.036 Uiso 1 1 calc R . .
C116 C 0.02503(19) -0.04384(16) 0.29458(9) 0.0228(3) Uani 1 1 d . . .
H116 H 0.1214 -0.0454 0.2926 0.027 Uiso 1 1 calc R . .
P2 P 0.19164(4) 0.12103(4) 0.149655(19) 0.01404(6) Uani 1 1 d . . .
C121 C 0.17407(18) 0.22053(18) 0.39609(8) 0.0225(3) Uani 1 1 d . . .
C122 C 0.2461(2) 0.3360(2) 0.42687(9) 0.0311(4) Uani 1 1 d . . .
H122 H 0.2671 0.4075 0.4039 0.037 Uiso 1 1 calc R . .
C123 C 0.2870(2) 0.3472(3) 0.49044(10) 0.0416(6) Uani 1 1 d . . .
H123 H 0.3374 0.4258 0.5106 0.05 Uiso 1 1 calc R . .
C124 C 0.2550(3) 0.2444(3) 0.52471(11) 0.0489(7) Uani 1 1 d . . .
H124 H 0.282 0.2526 0.5685 0.059 Uiso 1 1 calc R . .
C125 C 0.1838(3) 0.1302(3) 0.49505(11) 0.0521(7) Uani 1 1 d . . .
H125 H 0.1625 0.0593 0.5185 0.063 Uiso 1 1 calc R . .
C126 C 0.1427(2) 0.1176(2) 0.43089(10) 0.0357(5) Uani 1 1 d . . .
H126 H 0.093 0.0385 0.4109 0.043 Uiso 1 1 calc R . .
C131 C 0.02591(18) 0.34112(16) 0.31797(8) 0.0212(3) Uani 1 1 d . . .
C132 C 0.02217(18) 0.41804(15) 0.27041(8) 0.0205(3) Uani 1 1 d . . .
H132 H 0.0797 0.4123 0.2348 0.025 Uiso 1 1 calc R . .
C133 C -0.0646(2) 0.50400(17) 0.27376(10) 0.0270(4) Uani 1 1 d . . .
H133 H -0.0674 0.5548 0.2402 0.032 Uiso 1 1 calc R . .
C134 C -0.1464(2) 0.51507(19) 0.32592(11) 0.0337(4) Uani 1 1 d . . .
H134 H -0.206 0.5732 0.3283 0.04 Uiso 1 1 calc R . .
C135 C -0.1413(3) 0.4412(2) 0.37465(12) 0.0407(5) Uani 1 1 d . . .
H135 H -0.1966 0.4493 0.4109 0.049 Uiso 1 1 calc R . .
C136 C -0.0558(2) 0.3553(2) 0.37094(11) 0.0359(5) Uani 1 1 d . . .
H136 H -0.0526 0.3054 0.4049 0.043 Uiso 1 1 calc R . .
C211 C 0.10033(17) -0.04608(14) 0.14555(8) 0.0177(3) Uani 1 1 d . . .
C212 C 0.18166(19) -0.13737(16) 0.14595(9) 0.0218(3) Uani 1 1 d . . .
H212 H 0.2804 -0.1118 0.1506 0.026 Uiso 1 1 calc R . .
C213 C 0.1185(2) -0.26487(17) 0.13954(9) 0.0270(4) Uani 1 1 d . . .
H213 H 0.1745 -0.3255 0.1408 0.032 Uiso 1 1 calc R . .
C214 C -0.0250(2) -0.30431(17) 0.13131(9) 0.0275(4) Uani 1 1 d . . .
H214 H -0.0674 -0.3915 0.1265 0.033 Uiso 1 1 calc R . .
C215 C -0.1063(2) -0.21536(17) 0.13016(10) 0.0282(4) Uani 1 1 d . . .
H215 H -0.2049 -0.2417 0.1246 0.034 Uiso 1 1 calc R . .
C216 C -0.04369(18) -0.08711(16) 0.13710(9) 0.0233(3) Uani 1 1 d . . .
H216 H -0.1004 -0.027 0.136 0.028 Uiso 1 1 calc R . .
C221 C 0.29810(16) 0.10936(14) 0.07864(7) 0.0166(3) Uani 1 1 d . . .
C222 C 0.42680(17) 0.19133(15) 0.07377(8) 0.0182(3) Uani 1 1 d . . .
H222 H 0.468 0.2459 0.11 0.022 Uiso 1 1 calc R . .
C223 C 0.49568(19) 0.19437(18) 0.01661(9) 0.0243(3) Uani 1 1 d . . .
H223 H 0.5825 0.2519 0.0138 0.029 Uiso 1 1 calc R . .
C224 C 0.4378(2) 0.11327(19) -0.03657(9) 0.0272(4) Uani 1 1 d . . .
H224 H 0.484 0.1162 -0.0759 0.033 Uiso 1 1 calc R . .
C225 C 0.3120(2) 0.02793(18) -0.03185(8) 0.0255(3) Uani 1 1 d . . .
H225 H 0.2738 -0.0296 -0.0676 0.031 Uiso 1 1 calc R . .
C226 C 0.24173(18) 0.02618(16) 0.02489(8) 0.0213(3) Uani 1 1 d . . .
H226 H 0.155 -0.0316 0.0274 0.026 Uiso 1 1 calc R . .
C231 C 0.05603(16) 0.19304(14) 0.11684(7) 0.0156(2) Uani 1 1 d . . .
C232 C -0.05535(17) 0.21072(15) 0.15471(8) 0.0190(3) Uani 1 1 d . . .
H232 H -0.0665 0.1761 0.1942 0.023 Uiso 1 1 calc R . .
C233 C -0.15042(19) 0.27852(17) 0.13528(9) 0.0232(3) Uani 1 1 d . . .
H233 H -0.226 0.2892 0.1615 0.028 Uiso 1 1 calc R . .
C234 C -0.13552(19) 0.33044(17) 0.07805(9) 0.0240(3) Uani 1 1 d . . .
H234 H -0.1987 0.3788 0.0654 0.029 Uiso 1 1 calc R . .
C235 C -0.0271(2) 0.31074(17) 0.03943(8) 0.0245(3) Uani 1 1 d . . .
H235 H -0.0172 0.3446 -0.0003 0.029 Uiso 1 1 calc R . .
C236 C 0.06725(18) 0.24219(16) 0.05804(8) 0.0204(3) Uani 1 1 d . . .
H236 H 0.14 0.2285 0.0307 0.025 Uiso 1 1 calc R . .
C1 C 0.39790(17) 0.50968(15) 0.26681(7) 0.0174(3) Uani 1 1 d . . .
C11 C 0.46302(19) 0.51619(17) 0.32808(8) 0.0223(3) Uani 1 1 d . . .
N11 N 0.5233(2) 0.52931(18) 0.37632(8) 0.0331(4) Uani 1 1 d . . .
C12 C 0.40952(19) 0.63265(16) 0.24566(8) 0.0220(3) Uani 1 1 d . . .
N12 N 0.4189(2) 0.73164(16) 0.22966(9) 0.0347(4) Uani 1 1 d . . .
C2 C 0.33613(15) 0.40019(14) 0.22877(7) 0.0144(2) Uani 1 1 d . . .
C3 C 0.30000(16) 0.42431(14) 0.16440(7) 0.0156(2) Uani 1 1 d . . .
H3 H 0.204 0.4078 0.1518 0.019 Uiso 1 1 calc R . .
C4 C 0.39595(17) 0.46892(14) 0.12178(7) 0.0174(3) Uani 1 1 d . . .
C41 C 0.54276(19) 0.49622(16) 0.13802(8) 0.0215(3) Uani 1 1 d . . .
N41 N 0.65816(17) 0.51297(17) 0.15376(9) 0.0304(3) Uani 1 1 d . . .
C42 C 0.35400(19) 0.48517(17) 0.05842(9) 0.0236(3) Uani 1 1 d . . .
N42 N 0.3183(2) 0.4992(2) 0.00865(9) 0.0371(4) Uani 1 1 d . . .
C101 C 0.48082(18) 0.23317(17) 0.32240(8) 0.0228(3) Uani 1 1 d . . .
H101 H 0.4887 0.2933 0.3588 0.027 Uiso 1 1 calc R . .
C102 C 0.40047(19) 0.10719(17) 0.31658(9) 0.0230(3) Uani 1 1 d . . .
H102 H 0.3452 0.0691 0.3489 0.028 Uiso 1 1 calc R . .
C103 C 0.41598(19) 0.04797(16) 0.25517(9) 0.0228(3) Uani 1 1 d . . .
H103 H 0.3739 -0.0361 0.239 0.027 Uiso 1 1 calc R . .
C104 C 0.50733(19) 0.13884(18) 0.22171(9) 0.0240(3) Uani 1 1 d . . .
H104 H 0.5361 0.1256 0.1792 0.029 Uiso 1 1 calc R . .
C105 C 0.54698(17) 0.25200(17) 0.26344(9) 0.0229(3) Uani 1 1 d . . .
H105 H 0.6074 0.3274 0.2536 0.028 Uiso 1 1 calc R . .
C01 C 0.2736(6) -0.2182(4) 0.38128(18) 0.107(2) Uani 1 1 d D . .
H01 H 0.27 -0.2268 0.3361 0.128 Uiso 1 1 calc R . .
C02 C 0.3980(5) -0.1715(5) 0.4130(3) 0.129(3) Uani 1 1 d D . .
H02 H 0.4795 -0.1425 0.3901 0.154 Uiso 1 1 calc R . .
C03 C 0.4058(4) -0.1663(4) 0.4790(2) 0.0967(15) Uani 1 1 d D . .
H03 H 0.4934 -0.1407 0.5014 0.116 Uiso 1 1 calc R . .
C04 C 0.2861(4) -0.1986(6) 0.51078(17) 0.120(2) Uani 1 1 d D . .
H04 H 0.2887 -0.1935 0.5559 0.144 Uiso 1 1 calc R . .
C05 C 0.1606(5) -0.2387(8) 0.4771(2) 0.176(4) Uani 1 1 d D . .
H05 H 0.0766 -0.2567 0.4996 0.212 Uiso 1 1 calc R . .
C06 C 0.1539(6) -0.2530(5) 0.4132(2) 0.134(3) Uani 1 1 d D . .
H06 H 0.0674 -0.2868 0.3907 0.161 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
Os C2 2.0665(15) . ?
Os C105 2.2413(16) . ?
Os C101 2.2513(16) . ?
Os C104 2.2531(17) . ?
Os C102 2.2609(16) . ?
Os C103 2.2769(16) . ?
Os P1 2.3457(4) . ?
Os P2 2.3639(4) . ?
P1 C131 1.8420(17) . ?
P1 C111 1.8428(17) . ?
P1 C121 1.8473(17) . ?
C111 C112 1.393(2) . ?
C111 C116 1.396(2) . ?
C112 C113 1.398(3) . ?
C112 H112 0.95 . ?
C113 C114 1.389(3) . ?
C113 H113 0.95 . ?
C114 C115 1.382(3) . ?
C114 H114 0.95 . ?
C115 C116 1.391(3) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
P2 C221 1.8456(16) . ?
P2 C211 1.8481(16) . ?
P2 C231 1.8493(15) . ?
C121 C126 1.390(3) . ?
C121 C122 1.398(3) . ?
C122 C123 1.384(3) . ?
C122 H122 0.95 . ?
C123 C124 1.382(4) . ?
C123 H123 0.95 . ?
C124 C125 1.377(4) . ?
C124 H124 0.95 . ?
C125 C126 1.395(3) . ?
C125 H125 0.95 . ?
C126 H126 0.95 . ?
C131 C132 1.382(2) . ?
C131 C136 1.398(3) . ?
C132 C133 1.396(2) . ?
C132 H132 0.95 . ?
C133 C134 1.380(3) . ?
C133 H133 0.95 . ?
C134 C135 1.381(3) . ?
C134 H134 0.95 . ?
C135 C136 1.385(3) . ?
C135 H135 0.95 . ?
C136 H136 0.95 . ?
C211 C216 1.391(2) . ?
C211 C212 1.407(2) . ?
C212 C213 1.391(2) . ?
C212 H212 0.95 . ?
C213 C214 1.384(3) . ?
C213 H213 0.95 . ?
C214 C215 1.387(3) . ?
C214 H214 0.95 . ?
C215 C216 1.398(2) . ?
C215 H215 0.95 . ?
C216 H216 0.95 . ?
C221 C222 1.394(2) . ?
C221 C226 1.407(2) . ?
C222 C223 1.390(2) . ?
C222 H222 0.95 . ?
C223 C224 1.392(3) . ?
C223 H223 0.95 . ?
C224 C225 1.389(3) . ?
C224 H224 0.95 . ?
C225 C226 1.388(3) . ?
C225 H225 0.95 . ?
C226 H226 0.95 . ?
C231 C232 1.395(2) . ?
C231 C236 1.401(2) . ?
C232 C233 1.394(2) . ?
C232 H232 0.95 . ?
C233 C234 1.385(3) . ?
C233 H233 0.95 . ?
C234 C235 1.386(3) . ?
C234 H234 0.95 . ?
C235 C236 1.389(2) . ?
C235 H235 0.95 . ?
C236 H236 0.95 . ?
C1 C2 1.388(2) . ?
C1 C11 1.427(2) . ?
C1 C12 1.444(2) . ?
C11 N11 1.154(2) . ?
C12 N12 1.154(2) . ?
C2 C3 1.467(2) . ?
C3 C4 1.358(2) . ?
C3 H3 0.95 . ?
C4 C41 1.437(2) . ?
C4 C42 1.437(2) . ?
C41 N41 1.147(2) . ?
C42 N42 1.141(2) . ?
C101 C105 1.424(3) . ?
C101 C102 1.426(3) . ?
C101 H101 0.95 . ?
C102 C103 1.414(3) . ?
C102 H102 0.95 . ?
C103 C104 1.438(3) . ?
C103 H103 0.95 . ?
C104 C105 1.422(3) . ?
C104 H104 0.95 . ?
C105 H105 0.95 . ?
C01 C02 1.358(6) . ?
C01 C06 1.361(5) . ?
C01 H01 0.95 . ?
C02 C03 1.392(6) . ?
C02 H02 0.95 . ?
C03 C04 1.356(5) . ?
C03 H03 0.95 . ?
C04 C05 1.378(5) . ?
C04 H04 0.95 . ?
C05 C06 1.342(5) . ?
C05 H05 0.95 . ?
C06 H06 0.95 . ?

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
C2 Os C105 88.86(6) . . ?
C2 Os C101 100.85(6) . . ?
C105 Os C101 36.95(7) . . ?
C2 Os C104 113.17(6) . . ?
C105 Os C104 36.88(7) . . ?
C101 Os C104 61.66(6) . . ?
C2 Os C102 137.03(6) . . ?
C105 Os C102 61.24(7) . . ?
C101 Os C102 36.84(7) . . ?
C104 Os C102 61.12(7) . . ?
C2 Os C103 149.11(6) . . ?
C105 Os C103 61.56(7) . . ?
C101 Os C103 61.49(6) . . ?
C104 Os C103 37.00(7) . . ?
C102 Os C103 36.30(7) . . ?
C2 Os P1 93.95(4) . . ?
C105 Os P1 133.78(5) . . ?
C101 Os P1 97.73(5) . . ?
C104 Os P1 147.86(5) . . ?
C102 Os P1 87.43(5) . . ?
C103 Os P1 112.59(5) . . ?
C2 Os P2 97.69(4) . . ?
C105 Os P2 126.77(5) . . ?
C101 Os P2 154.31(5) . . ?
C104 Os P2 94.67(5) . . ?
C102 Os P2 124.61(5) . . ?
C103 Os P2 93.83(4) . . ?
P1 Os P2 98.575(15) . . ?
C131 P1 C111 102.61(8) . . ?
C131 P1 C121 98.53(8) . . ?
C111 P1 C121 100.70(8) . . ?
C131 P1 Os 123.66(6) . . ?
C111 P1 Os 115.77(6) . . ?
C121 P1 Os 112.05(6) . . ?
C112 C111 C116 118.53(16) . . ?
C112 C111 P1 124.17(14) . . ?
C116 C111 P1 117.28(13) . . ?
C111 C112 C113 120.59(19) . . ?
C111 C112 H112 119.7 . . ?
C113 C112 H112 119.7 . . ?
C114 C113 C112 120.19(19) . . ?
C114 C113 H113 119.9 . . ?
C112 C113 H113 119.9 . . ?
C115 C114 C113 119.47(18) . . ?
C115 C114 H114 120.3 . . ?
C113 C114 H114 120.3 . . ?
C114 C115 C116 120.47(19) . . ?
C114 C115 H115 119.8 . . ?
C116 C115 H115 119.8 . . ?
C115 C116 C111 120.70(18) . . ?
C115 C116 H116 119.7 . . ?
C111 C116 H116 119.7 . . ?
C221 P2 C211 98.16(7) . . ?
C221 P2 C231 99.45(7) . . ?
C211 P2 C231 101.73(7) . . ?
C221 P2 Os 115.92(5) . . ?
C211 P2 Os 117.89(5) . . ?
C231 P2 Os 119.95(5) . . ?
C126 C121 C122 118.62(17) . . ?
C126 C121 P1 123.94(15) . . ?
C122 C121 P1 117.43(14) . . ?
C123 C122 C121 120.7(2) . . ?
C123 C122 H122 119.7 . . ?
C121 C122 H122 119.7 . . ?
C124 C123 C122 120.3(2) . . ?
C124 C123 H123 119.9 . . ?
C122 C123 H123 119.9 . . ?
C125 C124 C123 119.7(2) . . ?
C125 C124 H124 120.2 . . ?
C123 C124 H124 120.2 . . ?
C124 C125 C126 120.6(2) . . ?
C124 C125 H125 119.7 . . ?
C126 C125 H125 119.7 . . ?
C121 C126 C125 120.2(2) . . ?
C121 C126 H126 119.9 . . ?
C125 C126 H126 119.9 . . ?
C132 C131 C136 118.02(16) . . ?
C132 C131 P1 122.32(13) . . ?
C136 C131 P1 119.53(14) . . ?
C131 C132 C133 121.18(16) . . ?
C131 C132 H132 119.4 . . ?
C133 C132 H132 119.4 . . ?
C134 C133 C132 119.91(18) . . ?
C134 C133 H133 120 . . ?
C132 C133 H133 120 . . ?
C133 C134 C135 119.66(18) . . ?
C133 C134 H134 120.2 . . ?
C135 C134 H134 120.2 . . ?
C134 C135 C136 120.27(19) . . ?
C134 C135 H135 119.9 . . ?
C136 C135 H135 119.9 . . ?
C135 C136 C131 120.93(19) . . ?
C135 C136 H136 119.5 . . ?
C131 C136 H136 119.5 . . ?
C216 C211 C212 118.15(15) . . ?
C216 C211 P2 123.49(13) . . ?
C212 C211 P2 118.17(12) . . ?
C213 C212 C211 120.52(17) . . ?
C213 C212 H212 119.7 . . ?
C211 C212 H212 119.7 . . ?
C214 C213 C212 120.68(17) . . ?
C214 C213 H213 119.7 . . ?
C212 C213 H213 119.7 . . ?
C213 C214 C215 119.41(16) . . ?
C213 C214 H214 120.3 . . ?
C215 C214 H214 120.3 . . ?
C214 C215 C216 120.20(18) . . ?
C214 C215 H215 119.9 . . ?
C216 C215 H215 119.9 . . ?
C211 C216 C215 121.04(17) . . ?
C211 C216 H216 119.5 . . ?
C215 C216 H216 119.5 . . ?
C222 C221 C226 118.43(15) . . ?
C222 C221 P2 121.63(12) . . ?
C226 C221 P2 119.50(12) . . ?
C223 C222 C221 120.95(15) . . ?
C223 C222 H222 119.5 . . ?
C221 C222 H222 119.5 . . ?
C222 C223 C224 120.12(17) . . ?
C222 C223 H223 119.9 . . ?
C224 C223 H223 119.9 . . ?
C225 C224 C223 119.59(17) . . ?
C225 C224 H224 120.2 . . ?
C223 C224 H224 120.2 . . ?
C226 C225 C224 120.39(16) . . ?
C226 C225 H225 119.8 . . ?
C224 C225 H225 119.8 . . ?
C225 C226 C221 120.46(16) . . ?
C225 C226 H226 119.8 . . ?
C221 C226 H226 119.8 . . ?
C232 C231 C236 118.16(14) . . ?
C232 C231 P2 118.79(12) . . ?
C236 C231 P2 122.74(12) . . ?
C233 C232 C231 120.80(16) . . ?
C233 C232 H232 119.6 . . ?
C231 C232 H232 119.6 . . ?
C234 C233 C232 120.53(17) . . ?
C234 C233 H233 119.7 . . ?
C232 C233 H233 119.7 . . ?
C233 C234 C235 119.01(16) . . ?
C233 C234 H234 120.5 . . ?
C235 C234 H234 120.5 . . ?
C234 C235 C236 120.88(16) . . ?
C234 C235 H235 119.6 . . ?
C236 C235 H235 119.6 . . ?
C235 C236 C231 120.55(16) . . ?
C235 C236 H236 119.7 . . ?
C231 C236 H236 119.7 . . ?
C2 C1 C11 125.83(15) . . ?
C2 C1 C12 122.02(14) . . ?
C11 C1 C12 112.07(14) . . ?
N11 C11 C1 174.7(2) . . ?
N12 C12 C1 179.02(19) . . ?
C1 C2 C3 112.42(13) . . ?
C1 C2 Os 129.80(11) . . ?
C3 C2 Os 117.13(10) . . ?
C4 C3 C2 123.77(14) . . ?
C4 C3 H3 118.1 . . ?
C2 C3 H3 118.1 . . ?
C3 C4 C41 120.81(15) . . ?
C3 C4 C42 121.03(15) . . ?
C41 C4 C42 118.10(15) . . ?
N41 C41 C4 175.80(19) . . ?
N42 C42 C4 178.5(2) . . ?
C105 C101 C102 107.19(15) . . ?
C105 C101 Os 71.14(9) . . ?
C102 C101 Os 71.95(9) . . ?
C105 C101 H101 126.4 . . ?
C102 C101 H101 126.4 . . ?
Os C101 H101 122.2 . . ?
C103 C102 C101 109.24(16) . . ?
C103 C102 Os 72.46(10) . . ?
C101 C102 Os 71.21(9) . . ?
C103 C102 H102 125.4 . . ?
C101 C102 H102 125.4 . . ?
Os C102 H102 122.6 . . ?
C102 C103 C104 107.19(15) . . ?
C102 C103 Os 71.24(9) . . ?
C104 C103 Os 70.60(9) . . ?
C102 C103 H103 126.4 . . ?
C104 C103 H103 126.4 . . ?
Os C103 H103 123.4 . . ?
C105 C104 C103 107.93(16) . . ?
C105 C104 Os 71.11(10) . . ?
C103 C104 Os 72.40(10) . . ?
C105 C104 H104 126 . . ?
C103 C104 H104 126 . . ?
Os C104 H104 122.2 . . ?
C104 C105 C101 108.45(16) . . ?
C104 C105 Os 72.01(10) . . ?
C101 C105 Os 71.91(10) . . ?
C104 C105 H105 125.8 . . ?
C101 C105 H105 125.8 . . ?
Os C105 H105 122 . . ?
C02 C01 C06 121.2(4) . . ?
C02 C01 H01 119.4 . . ?
C06 C01 H01 119.4 . . ?
C01 C02 C03 119.7(4) . . ?
C01 C02 H02 120.1 . . ?
C03 C02 H02 120.1 . . ?
C04 C03 C02 118.9(4) . . ?
C04 C03 H03 120.6 . . ?
C02 C03 H03 120.6 . . ?
C03 C04 C05 119.5(4) . . ?
C03 C04 H04 120.3 . . ?
C05 C04 H04 120.3 . . ?
C06 C05 C04 121.8(4) . . ?
C06 C05 H05 119.1 . . ?
C04 C05 H05 119.1 . . ?
C05 C06 C01 118.6(4) . . ?
C05 C06 H06 120.7 . . ?
C01 C06 H06 120.7 . . ?
####################################################################### 
# 
# 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_br1253
_audit_block_doi                 10.5517/ccr2n3k
_database_code_depnum_ccdc_archive 'CCDC 687738'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/b810720c 2009
_audit_update_record             
;
2008-05-13 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;

_audit_creation_date             2008-05-13T12:05:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_sum            'C79 H78 F6 N3 P5 Ru2'
_chemical_formula_moiety         'C79 H78 N3 P4 Ru2, F6 P'
_chemical_formula_weight         1540.43

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C_1_2/c_1
_symmetry_space_group_name_Hall  -c_2yc

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

_cell_length_a                   21.0362(10)
_cell_length_b                   14.8998(7)
_cell_length_c                   23.7530(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.380(4)
_cell_angle_gamma                90
_cell_volume                     7323.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26562
_cell_measurement_theta_min      2.5442
_cell_measurement_theta_max      31.4778

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       fragment
_exptl_crystal_colour            dark_red
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3160
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.93684
_exptl_absorpt_correction_T_max  1.05787

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.0009
_diffrn_orient_matrix_ub_11      -0.0174889055
_diffrn_orient_matrix_ub_12      -0.0146103058
_diffrn_orient_matrix_ub_13      0.0211514305
_diffrn_orient_matrix_ub_21      -0.0079314452
_diffrn_orient_matrix_ub_22      -0.0405852994
_diffrn_orient_matrix_ub_23      -0.0154052678
_diffrn_orient_matrix_ub_31      0.0284261942
_diffrn_orient_matrix_ub_32      -0.0203374029
_diffrn_orient_matrix_ub_33      0.0154683815
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_number            53039
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         31.54
_diffrn_reflns_theta_full        30
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  
;
Oxford Diffraction Xcalibur diffractometer
;
_diffrn_measurement_method       'ω scans'

_reflns_number_total             11139
_reflns_number_gt                8177
_reflns_threshold_expression     I>2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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)+(0.0557P)²+4.0645P] 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_number_reflns         11139
_refine_ls_number_parameters     602
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1101
_refine_ls_wR_factor_gt          0.1051
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.269
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.079

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Ru Ru 0.296278(9) 0.493867(11) 0.647029(7) 0.02011(6) Uani 1 1 d . A .
P1 P 0.38419(3) 0.50433(4) 0.60183(2) 0.02435(12) Uani 1 1 d . . .
C111 C 0.44806(12) 0.58731(19) 0.62518(11) 0.0352(6) Uani 1 1 d . A .
C112 C 0.50475(13) 0.5901(2) 0.60264(12) 0.0482(8) Uani 1 1 d . . .
H112 H 0.5144 0.5432 0.5783 0.058 Uiso 1 1 calc R A .
C113 C 0.54775(15) 0.6626(3) 0.61607(15) 0.0676(12) Uani 1 1 d . A .
H113 H 0.587 0.6642 0.6017 0.081 Uiso 1 1 calc R . .
C114 C 0.53253(19) 0.7315(3) 0.65027(16) 0.0703(13) Uani 1 1 d . . .
H114 H 0.5607 0.7817 0.6576 0.084 Uiso 1 1 calc R A .
C115 C 0.47776(17) 0.7290(2) 0.67374(13) 0.0571(9) Uani 1 1 d . A .
H115 H 0.4685 0.7759 0.6981 0.069 Uiso 1 1 calc R . .
C116 C 0.43573(14) 0.65656(19) 0.66135(11) 0.0411(7) Uani 1 1 d . . .
H116 H 0.3979 0.6542 0.6779 0.049 Uiso 1 1 calc R A .
C121 C 0.42737(13) 0.39998(18) 0.59251(11) 0.0347(6) Uani 0.5 1 d P A 1
C122 C 0.4273(9) 0.3586(12) 0.5377(8) 0.060(4) Uani 0.5 1 d P A 1
H122 H 0.4088 0.39 0.5039 0.071 Uiso 0.5 1 calc PR A 1
C123 C 0.4536(7) 0.2734(10) 0.5329(6) 0.083(5) Uani 0.5 1 d P A 1
H123 H 0.4561 0.248 0.4967 0.099 Uiso 0.5 1 calc PR A 1
C124 C 0.4766(8) 0.2260(14) 0.5854(10) 0.064(5) Uani 0.5 1 d P A 1
H124 H 0.4974 0.1696 0.5847 0.077 Uiso 0.5 1 calc PR A 1
C125 C 0.4689(10) 0.261(2) 0.6335(10) 0.039(4) Uani 0.5 1 d P A 1
H125 H 0.479 0.2276 0.6681 0.047 Uiso 0.5 1 calc PR A 1
C126 C 0.4466(11) 0.3433(13) 0.6335(7) 0.053(5) Uani 0.5 1 d P A 1
H126 H 0.4442 0.3656 0.6705 0.064 Uiso 0.5 1 calc PR A 1
C131 C 0.42737(13) 0.39998(18) 0.59251(11) 0.0347(6) Uani 0.5 1 d P A 2
C132 C 0.4492(8) 0.3804(11) 0.5440(7) 0.053(4) Uani 0.5 1 d P A 2
H132 H 0.4428 0.4209 0.5126 0.064 Uiso 0.5 1 calc PR A 2
C133 C 0.4815(6) 0.2991(9) 0.5408(5) 0.060(3) Uani 0.5 1 d P A 2
H133 H 0.4938 0.284 0.5054 0.072 Uiso 0.5 1 calc PR A 2
C134 C 0.4958(8) 0.2427(13) 0.5831(9) 0.045(3) Uani 0.5 1 d P A 2
H134 H 0.514 0.1859 0.577 0.054 Uiso 0.5 1 calc PR A 2
C135 C 0.4841(11) 0.266(2) 0.6391(12) 0.040(4) Uani 0.5 1 d P A 2
H135 H 0.4995 0.2295 0.6714 0.048 Uiso 0.5 1 calc PR A 2
C136 C 0.4476(8) 0.3490(8) 0.6449(6) 0.0225(18) Uani 0.5 1 d P A 2
H136 H 0.4378 0.3679 0.6806 0.027 Uiso 0.5 1 calc PR A 2
C10 C 0.35384(12) 0.54469(17) 0.52834(9) 0.0284(5) Uani 1 1 d . A .
H10A H 0.3904 0.5611 0.5094 0.034 Uiso 1 1 calc R . .
H10B H 0.3282 0.4972 0.5055 0.034 Uiso 1 1 calc R . .
C20 C 0.31153(12) 0.62683(15) 0.53310(10) 0.0276(5) Uani 1 1 d . . .
H20A H 0.2883 0.6442 0.4946 0.033 Uiso 1 1 calc R A .
H20B H 0.3389 0.6779 0.5493 0.033 Uiso 1 1 calc R . .
P2 P 0.25243(3) 0.59960(4) 0.58015(3) 0.02528(13) Uani 1 1 d . A .
C211 C 0.2228(16) 0.706(2) 0.5986(13) 0.031(4) Uani 0.5 1 d P A 1
C212 C 0.2676(10) 0.7723(13) 0.6246(9) 0.051(6) Uani 0.5 1 d P A 1
H212 H 0.3122 0.7571 0.6325 0.061 Uiso 0.5 1 calc PR A 1
C213 C 0.2498(6) 0.8574(14) 0.6390(8) 0.041(3) Uani 0.5 1 d P A 1
H213 H 0.2825 0.898 0.656 0.049 Uiso 0.5 1 calc PR A 1
C214 C 0.1880(14) 0.885(3) 0.6297(18) 0.056(6) Uani 0.5 1 d P A 1
H214 H 0.1764 0.9435 0.6399 0.067 Uiso 0.5 1 calc PR A 1
C215 C 0.1407(11) 0.822(2) 0.6038(11) 0.051(4) Uani 0.5 1 d P A 1
H215 H 0.0966 0.8391 0.5959 0.061 Uiso 0.5 1 calc PR A 1
C216 C 0.1585(9) 0.7319(11) 0.5894(9) 0.034(3) Uani 0.5 1 d P A 1
H216 H 0.1258 0.6905 0.5734 0.041 Uiso 0.5 1 calc PR A 1
C221 C 0.1816(9) 0.5567(12) 0.5254(7) 0.023(2) Uani 0.5 1 d P A 1
C222 C 0.1450(4) 0.4824(6) 0.5381(4) 0.037(2) Uani 0.5 1 d P A 1
H222 H 0.1542 0.4554 0.5749 0.044 Uiso 0.5 1 calc PR A 1
C223 C 0.0956(4) 0.4491(6) 0.4970(4) 0.055(2) Uani 0.5 1 d P A 1
H223 H 0.0724 0.3974 0.5051 0.066 Uiso 0.5 1 calc PR A 1
C224 C 0.0799(5) 0.4905(7) 0.4443(4) 0.065(3) Uani 0.5 1 d P A 1
H224 H 0.0467 0.4665 0.4158 0.078 Uiso 0.5 1 calc PR A 1
C225 C 0.1120(11) 0.5653(12) 0.4335(9) 0.057(4) Uani 0.5 1 d P A 1
H225 H 0.1024 0.5949 0.3975 0.069 Uiso 0.5 1 calc PR A 1
C226 C 0.1599(11) 0.5974(15) 0.4776(8) 0.062(6) Uani 0.5 1 d P A 1
H226 H 0.1781 0.6543 0.472 0.074 Uiso 0.5 1 calc PR A 1
C231 C 0.2356(14) 0.7175(18) 0.6043(13) 0.025(4) Uani 0.5 1 d P A 2
C232 C 0.2838(10) 0.7710(8) 0.6288(7) 0.026(2) Uani 0.5 1 d P A 2
H232 H 0.3266 0.7482 0.6349 0.031 Uiso 0.5 1 calc PR A 2
C233 C 0.2740(7) 0.8601(13) 0.6463(8) 0.038(3) Uani 0.5 1 d P A 2
H233 H 0.3087 0.8973 0.6636 0.046 Uiso 0.5 1 calc PR A 2
C234 C 0.2100(14) 0.890(3) 0.6363(18) 0.056(6) Uani 0.5 1 d P A 2
H234 H 0.2012 0.9502 0.6446 0.067 Uiso 0.5 1 calc PR A 2
C235 C 0.1603(11) 0.835(2) 0.6154(11) 0.051(4) Uani 0.5 1 d P A 2
H235 H 0.1172 0.8557 0.6128 0.061 Uiso 0.5 1 calc PR A 2
C236 C 0.1717(10) 0.7498(11) 0.5979(8) 0.036(3) Uani 0.5 1 d P A 2
H236 H 0.1365 0.7126 0.5815 0.043 Uiso 0.5 1 calc PR A 2
C241 C 0.1773(10) 0.5734(13) 0.5353(8) 0.025(2) Uani 0.5 1 d P A 2
C242 C 0.1361(6) 0.5084(6) 0.5521(4) 0.047(3) Uani 0.5 1 d P A 2
H242 H 0.1476 0.4787 0.5878 0.056 Uiso 0.5 1 calc PR A 2
C243 C 0.0791(4) 0.4880(6) 0.5165(4) 0.054(2) Uani 0.5 1 d P A 2
H243 H 0.0506 0.4459 0.529 0.065 Uiso 0.5 1 calc PR A 2
C244 C 0.0617(4) 0.5266(6) 0.4632(4) 0.059(2) Uani 0.5 1 d P A 2
H244 H 0.0225 0.51 0.439 0.071 Uiso 0.5 1 calc PR A 2
C245 C 0.1028(11) 0.5909(12) 0.4453(8) 0.052(4) Uani 0.5 1 d P A 2
H245 H 0.0889 0.6206 0.4098 0.062 Uiso 0.5 1 calc PR A 2
C246 C 0.1621(8) 0.6126(13) 0.4767(5) 0.032(3) Uani 0.5 1 d P A 2
H246 H 0.1917 0.6504 0.4621 0.038 Uiso 0.5 1 calc PR A 2
C1 C 0.27300(11) 0.39710(14) 0.59017(9) 0.0291(5) Uani 0.5 1 d P . .
N1 N 0.27300(11) 0.39710(14) 0.59017(9) 0.0291(5) Uani 0.5 1 d P . .
C2 C 0.26247(13) 0.33311(19) 0.55984(11) 0.0381(6) Uani 1 1 d . A .
C3 C 0.24798(14) 0.25387(19) 0.52850(12) 0.0401(6) Uani 1 1 d . . .
C31 C 0.22586(14) 0.17628(18) 0.55713(11) 0.0375(6) Uani 1 1 d . A .
N31 N 0.20878(15) 0.12008(19) 0.58293(12) 0.0589(7) Uani 1 1 d . . .
C101 C 0.30479(11) 0.40159(15) 0.72240(9) 0.0247(5) Uani 1 1 d . . .
C102 C 0.34279(12) 0.47942(15) 0.74015(9) 0.0249(5) Uani 1 1 d . A .
C103 C 0.30071(12) 0.55608(15) 0.73434(9) 0.0248(5) Uani 1 1 d . . .
C104 C 0.23589(12) 0.52448(16) 0.71437(10) 0.0260(5) Uani 1 1 d . A .
C105 C 0.23832(11) 0.43004(15) 0.70667(9) 0.0251(5) Uani 1 1 d . A .
C106 C 0.32665(13) 0.30530(15) 0.72698(11) 0.0313(5) Uani 1 1 d . A .
H10C H 0.3739 0.3029 0.7315 0.047 Uiso 1 1 calc R . .
H10D H 0.3073 0.2729 0.6922 0.047 Uiso 1 1 calc R . .
H10E H 0.313 0.2774 0.7602 0.047 Uiso 1 1 calc R . .
C107 C 0.41301(13) 0.48091(17) 0.76811(11) 0.0320(5) Uani 1 1 d . . .
H10F H 0.4164 0.4849 0.8097 0.048 Uiso 1 1 calc R A .
H10G H 0.4342 0.533 0.7543 0.048 Uiso 1 1 calc R . .
H10H H 0.4341 0.4258 0.7584 0.048 Uiso 1 1 calc R . .
C108 C 0.31724(13) 0.64834(16) 0.75826(10) 0.0309(5) Uani 1 1 d . A .
H10I H 0.3063 0.6526 0.7966 0.046 Uiso 1 1 calc R . .
H10J H 0.2926 0.6933 0.7332 0.046 Uiso 1 1 calc R . .
H10K H 0.3636 0.6592 0.7606 0.046 Uiso 1 1 calc R . .
C109 C 0.17577(12) 0.58029(17) 0.70983(11) 0.0319(5) Uani 1 1 d . . .
H10L H 0.1406 0.5517 0.6831 0.048 Uiso 1 1 calc R A .
H10M H 0.1839 0.6403 0.6958 0.048 Uiso 1 1 calc R . .
H10N H 0.1635 0.5853 0.7476 0.048 Uiso 1 1 calc R . .
C100 C 0.18118(12) 0.36904(16) 0.69079(11) 0.0308(5) Uani 1 1 d . . .
H10O H 0.1697 0.3433 0.7256 0.046 Uiso 1 1 calc R A .
H10P H 0.192 0.3206 0.6662 0.046 Uiso 1 1 calc R . .
H10Q H 0.1445 0.4033 0.6702 0.046 Uiso 1 1 calc R . .
P P 0 0.50174(10) 0.75 0.0586(3) Uani 1 2 d S . .
F1 F 0.0196(3) 0.4686(4) 0.6898(3) 0.0780(19) Uani 0.5 1 d P . .
F2 F 0.0389(3) 0.5911(4) 0.7460(3) 0.0927(17) Uani 0.5 1 d P . .
F3 F -0.0192(3) 0.5298(5) 0.8083(2) 0.086(2) Uani 0.5 1 d P . .
F4 F -0.0649(2) 0.5454(6) 0.7131(2) 0.097(2) Uani 0.5 1 d P . .
F5 F 0.0611(3) 0.4530(5) 0.7790(3) 0.0798(15) Uani 0.5 1 d P . .
F6 F -0.0423(3) 0.4090(5) 0.7485(3) 0.094(2) Uani 0.5 1 d P . .



#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
Ru C1 1.976(2) . ?
Ru C101 2.239(2) . ?
Ru C105 2.241(2) . ?
Ru C103 2.258(2) . ?
Ru C104 2.261(2) . ?
Ru C102 2.262(2) . ?
Ru P1 2.3048(6) . ?
Ru P2 2.3084(6) . ?
P1 C121 1.834(3) . ?
P1 C111 1.837(3) . ?
P1 C10 1.848(2) . ?
C111 C112 1.393(4) . ?
C111 C116 1.397(4) . ?
C112 C113 1.409(5) . ?
C112 H112 0.95 . ?
C113 C114 1.382(6) . ?
C113 H113 0.95 . ?
C114 C115 1.368(5) . ?
C114 H114 0.95 . ?
C115 C116 1.392(4) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C121 C126 1.297(17) . ?
C121 C122 1.440(19) . ?
C122 C123 1.40(3) . ?
C122 H122 0.95 . ?
C123 C124 1.44(3) . ?
C123 H123 0.95 . ?
C124 C125 1.29(4) . ?
C124 H124 0.95 . ?
C125 C126 1.32(3) . ?
C125 H125 0.95 . ?
C126 H126 0.95 . ?
C132 C133 1.40(2) . ?
C132 H132 0.95 . ?
C133 C134 1.30(3) . ?
C133 H133 0.95 . ?
C134 C135 1.44(4) . ?
C134 H134 0.95 . ?
C135 C136 1.47(3) . ?
C135 H135 0.95 . ?
C136 H136 0.95 . ?
C10 C20 1.529(3) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C20 P2 1.860(2) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
P2 C241 1.78(2) . ?
P2 C211 1.78(3) . ?
P2 C231 1.90(3) . ?
P2 C221 1.903(18) . ?
C211 C216 1.39(4) . ?
C211 C212 1.43(2) . ?
C212 C213 1.38(3) . ?
C212 H212 0.95 . ?
C213 C214 1.34(3) . ?
C213 H213 0.95 . ?
C214 C215 1.42(4) . ?
C214 H214 0.95 . ?
C215 C216 1.45(3) . ?
C215 H215 0.95 . ?
C216 H216 0.95 . ?
C221 C226 1.30(3) . ?
C221 C222 1.41(2) . ?
C222 C223 1.382(12) . ?
C222 H222 0.95 . ?
C223 C224 1.382(12) . ?
C223 H223 0.95 . ?
C224 C225 1.35(3) . ?
C224 H224 0.95 . ?
C225 C226 1.40(3) . ?
C225 H225 0.95 . ?
C226 H226 0.95 . ?
C231 C232 1.34(2) . ?
C231 C236 1.41(4) . ?
C232 C233 1.42(2) . ?
C232 H232 0.95 . ?
C233 C234 1.40(3) . ?
C233 H233 0.95 . ?
C234 C235 1.35(4) . ?
C234 H234 0.95 . ?
C235 C236 1.37(3) . ?
C235 H235 0.95 . ?
C236 H236 0.95 . ?
C241 C242 1.40(3) . ?
C241 C246 1.49(2) . ?
C242 C243 1.370(13) . ?
C242 H242 0.95 . ?
C243 C244 1.378(12) . ?
C243 H243 0.95 . ?
C244 C245 1.41(3) . ?
C244 H244 0.95 . ?
C245 C246 1.37(3) . ?
C245 H245 0.95 . ?
C246 H246 0.95 . ?
C1 C2 1.192(3) . ?
C2 C3 1.400(4) . ?
C3 C3 1.376(6) 7_556 ?
C3 C31 1.459(4) . ?
C31 N31 1.134(4) . ?
C101 C102 1.428(3) . ?
C101 C105 1.445(3) . ?
C101 C106 1.504(3) . ?
C102 C103 1.436(3) . ?
C102 C107 1.507(3) . ?
C103 C104 1.440(3) . ?
C103 C108 1.504(3) . ?
C104 C105 1.421(3) . ?
C104 C109 1.501(3) . ?
C105 C100 1.500(3) . ?
C106 H10C 0.98 . ?
C106 H10D 0.98 . ?
C106 H10E 0.98 . ?
C107 H10F 0.98 . ?
C107 H10G 0.98 . ?
C107 H10H 0.98 . ?
C108 H10I 0.98 . ?
C108 H10J 0.98 . ?
C108 H10K 0.98 . ?
C109 H10L 0.98 . ?
C109 H10M 0.98 . ?
C109 H10N 0.98 . ?
C100 H10O 0.98 . ?
C100 H10P 0.98 . ?
C100 H10Q 0.98 . ?
P F5 1.528(5) 2_556 ?
P F5 1.528(5) . ?
P F3 1.567(6) 2_556 ?
P F3 1.567(6) . ?
P F2 1.575(6) 2_556 ?
P F2 1.575(6) . ?
P F4 1.619(4) . ?
P F4 1.619(4) 2_556 ?
P F1 1.634(6) . ?
P F1 1.634(6) 2_556 ?
P F6 1.641(6) . ?
P F6 1.641(6) 2_556 ?


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru C101 94.17(9) . . ?
C1 Ru C105 91.51(9) . . ?
C101 Ru C105 37.63(8) . . ?
C1 Ru C103 153.05(9) . . ?
C101 Ru C103 62.20(8) . . ?
C105 Ru C103 62.01(8) . . ?
C1 Ru C104 121.94(9) . . ?
C101 Ru C104 62.12(8) . . ?
C105 Ru C104 36.80(8) . . ?
C103 Ru C104 37.16(8) . . ?
C1 Ru C102 127.53(9) . . ?
C101 Ru C102 37.00(8) . . ?
C105 Ru C102 61.97(9) . . ?
C103 Ru C102 37.06(8) . . ?
C104 Ru C102 61.74(9) . . ?
C1 Ru P1 81.48(7) . . ?
C101 Ru P1 117.30(6) . . ?
C105 Ru P1 153.75(6) . . ?
C103 Ru P1 119.75(6) . . ?
C104 Ru P1 156.36(7) . . ?
C102 Ru P1 102.70(6) . . ?
C1 Ru P2 90.49(7) . . ?
C101 Ru P2 159.06(6) . . ?
C105 Ru P2 121.96(6) . . ?
C103 Ru P2 107.29(6) . . ?
C104 Ru P2 98.25(6) . . ?
C102 Ru P2 141.88(6) . . ?
P1 Ru P2 83.56(2) . . ?
C121 P1 C111 104.82(13) . . ?
C121 P1 C10 104.84(12) . . ?
C111 P1 C10 100.11(11) . . ?
C121 P1 Ru 117.08(9) . . ?
C111 P1 Ru 120.64(9) . . ?
C10 P1 Ru 107.00(8) . . ?
C112 C111 C116 118.8(3) . . ?
C112 C111 P1 122.3(2) . . ?
C116 C111 P1 118.4(2) . . ?
C111 C112 C113 119.7(3) . . ?
C111 C112 H112 120.2 . . ?
C113 C112 H112 120.2 . . ?
C114 C113 C112 119.7(3) . . ?
C114 C113 H113 120.1 . . ?
C112 C113 H113 120.1 . . ?
C115 C114 C113 121.3(3) . . ?
C115 C114 H114 119.3 . . ?
C113 C114 H114 119.3 . . ?
C114 C115 C116 119.0(4) . . ?
C114 C115 H115 120.5 . . ?
C116 C115 H115 120.5 . . ?
C115 C116 C111 121.4(3) . . ?
C115 C116 H116 119.3 . . ?
C111 C116 H116 119.3 . . ?
C126 C121 C122 110.4(11) . . ?
C126 C121 P1 123.7(8) . . ?
C122 C121 P1 123.5(8) . . ?
C123 C122 C121 121.8(16) . . ?
C123 C122 H122 119.1 . . ?
C121 C122 H122 119.1 . . ?
C122 C123 C124 116.8(15) . . ?
C122 C123 H123 121.6 . . ?
C124 C123 H123 121.6 . . ?
C125 C124 C123 120(2) . . ?
C125 C124 H124 120.2 . . ?
C123 C124 H124 120.2 . . ?
C124 C125 C126 118.5(19) . . ?
C124 C125 H125 120.7 . . ?
C126 C125 H125 120.7 . . ?
C121 C126 C125 132.1(17) . . ?
C121 C126 H126 113.9 . . ?
C125 C126 H126 113.9 . . ?
C133 C132 H132 120.7 . . ?
C134 C133 C132 124.3(14) . . ?
C134 C133 H133 117.8 . . ?
C132 C133 H133 117.8 . . ?
C133 C134 C135 120.1(19) . . ?
C133 C134 H134 120 . . ?
C135 C134 H134 120 . . ?
C134 C135 C136 118(2) . . ?
C134 C135 H135 121 . . ?
C136 C135 H135 121 . . ?
C135 C136 H136 122.1 . . ?
C20 C10 P1 107.30(15) . . ?
C20 C10 H10A 110.3 . . ?
P1 C10 H10A 110.3 . . ?
C20 C10 H10B 110.3 . . ?
P1 C10 H10B 110.3 . . ?
H10A C10 H10B 108.5 . . ?
C10 C20 P2 109.31(16) . . ?
C10 C20 H20A 109.8 . . ?
P2 C20 H20A 109.8 . . ?
C10 C20 H20B 109.8 . . ?
P2 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
C241 P2 C20 107.8(6) . . ?
C211 P2 C20 104.8(10) . . ?
C241 P2 C231 100.9(9) . . ?
C20 P2 C231 99.2(10) . . ?
C211 P2 C221 101.6(10) . . ?
C20 P2 C221 100.8(6) . . ?
C241 P2 Ru 117.6(7) . . ?
C211 P2 Ru 123.4(10) . . ?
C20 P2 Ru 109.57(8) . . ?
C231 P2 Ru 119.8(9) . . ?
C221 P2 Ru 114.0(7) . . ?
C216 C211 C212 115(3) . . ?
C216 C211 P2 125.7(16) . . ?
C212 C211 P2 119(2) . . ?
C213 C212 C211 124(2) . . ?
C213 C212 H212 118.1 . . ?
C211 C212 H212 118.1 . . ?
C214 C213 C212 122(2) . . ?
C214 C213 H213 118.8 . . ?
C212 C213 H213 118.8 . . ?
C213 C214 C215 117(4) . . ?
C213 C214 H214 121.6 . . ?
C215 C214 H214 121.6 . . ?
C214 C215 C216 122(2) . . ?
C214 C215 H215 119.2 . . ?
C216 C215 H215 119.2 . . ?
C211 C216 C215 120.5(17) . . ?
C211 C216 H216 119.8 . . ?
C215 C216 H216 119.8 . . ?
C226 C221 C222 115.7(17) . . ?
C226 C221 P2 123.4(17) . . ?
C222 C221 P2 120.5(13) . . ?
C223 C222 C221 120.0(11) . . ?
C223 C222 H222 120 . . ?
C221 C222 H222 120 . . ?
C222 C223 C224 120.4(8) . . ?
C222 C223 H223 119.8 . . ?
C224 C223 H223 119.8 . . ?
C225 C224 C223 119.6(11) . . ?
C225 C224 H224 120.2 . . ?
C223 C224 H224 120.2 . . ?
C224 C225 C226 117.1(18) . . ?
C224 C225 H225 121.4 . . ?
C226 C225 H225 121.4 . . ?
C221 C226 C225 126(2) . . ?
C221 C226 H226 117 . . ?
C225 C226 H226 117 . . ?
C232 C231 C236 118(2) . . ?
C232 C231 P2 121(2) . . ?
C236 C231 P2 120.6(14) . . ?
C231 C232 C233 123(2) . . ?
C231 C232 H232 118.4 . . ?
C233 C232 H232 118.4 . . ?
C234 C233 C232 116(2) . . ?
C234 C233 H233 122.2 . . ?
C232 C233 H233 122.2 . . ?
C235 C234 C233 122(4) . . ?
C235 C234 H234 118.9 . . ?
C233 C234 H234 118.9 . . ?
C234 C235 C236 120(3) . . ?
C234 C235 H235 119.8 . . ?
C236 C235 H235 119.8 . . ?
C235 C236 C231 119.9(16) . . ?
C235 C236 H236 120.1 . . ?
C231 C236 H236 120.1 . . ?
C242 C241 C246 119.8(16) . . ?
C242 C241 P2 120.5(14) . . ?
C246 C241 P2 119.3(16) . . ?
C243 C242 C241 119.6(12) . . ?
C243 C242 H242 120.2 . . ?
C241 C242 H242 120.2 . . ?
C242 C243 C244 122.1(9) . . ?
C242 C243 H243 118.9 . . ?
C244 C243 H243 118.9 . . ?
C243 C244 C245 119.1(11) . . ?
C243 C244 H244 120.4 . . ?
C245 C244 H244 120.4 . . ?
C246 C245 C244 122.9(17) . . ?
C246 C245 H245 118.5 . . ?
C244 C245 H245 118.5 . . ?
C245 C246 C241 115.9(18) . . ?
C245 C246 H246 122.1 . . ?
C241 C246 H246 122.1 . . ?
C2 C1 Ru 173.4(2) . . ?
C1 C2 C3 174.6(3) . . ?
C3 C3 C2 123.2(3) 7_556 . ?
C3 C3 C31 118.3(3) 7_556 . ?
C2 C3 C31 118.5(2) . . ?
N31 C31 C3 174.8(3) . . ?
C102 C101 C105 107.6(2) . . ?
C102 C101 C106 127.3(2) . . ?
C105 C101 C106 124.6(2) . . ?
C102 C101 Ru 72.38(12) . . ?
C105 C101 Ru 71.26(12) . . ?
C106 C101 Ru 128.52(16) . . ?
C101 C102 C103 108.3(2) . . ?
C101 C102 C107 126.5(2) . . ?
C103 C102 C107 124.7(2) . . ?
C101 C102 Ru 70.61(12) . . ?
C103 C102 Ru 71.33(12) . . ?
C107 C102 Ru 130.28(17) . . ?
C102 C103 C104 107.6(2) . . ?
C102 C103 C108 126.4(2) . . ?
C104 C103 C108 124.3(2) . . ?
C102 C103 Ru 71.62(12) . . ?
C104 C103 Ru 71.54(12) . . ?
C108 C103 Ru 133.68(16) . . ?
C105 C104 C103 108.2(2) . . ?
C105 C104 C109 126.1(2) . . ?
C103 C104 C109 125.3(2) . . ?
C105 C104 Ru 70.81(13) . . ?
C103 C104 Ru 71.31(13) . . ?
C109 C104 Ru 129.37(16) . . ?
C104 C105 C101 108.2(2) . . ?
C104 C105 C100 125.9(2) . . ?
C101 C105 C100 125.6(2) . . ?
C104 C105 Ru 72.39(12) . . ?
C101 C105 Ru 71.12(12) . . ?
C100 C105 Ru 126.93(16) . . ?
C101 C106 H10C 109.5 . . ?
C101 C106 H10D 109.5 . . ?
H10C C106 H10D 109.5 . . ?
C101 C106 H10E 109.5 . . ?
H10C C106 H10E 109.5 . . ?
H10D C106 H10E 109.5 . . ?
C102 C107 H10F 109.5 . . ?
C102 C107 H10G 109.5 . . ?
H10F C107 H10G 109.5 . . ?
C102 C107 H10H 109.5 . . ?
H10F C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
C103 C108 H10I 109.5 . . ?
C103 C108 H10J 109.5 . . ?
H10I C108 H10J 109.5 . . ?
C103 C108 H10K 109.5 . . ?
H10I C108 H10K 109.5 . . ?
H10J C108 H10K 109.5 . . ?
C104 C109 H10L 109.5 . . ?
C104 C109 H10M 109.5 . . ?
H10L C109 H10M 109.5 . . ?
C104 C109 H10N 109.5 . . ?
H10L C109 H10N 109.5 . . ?
H10M C109 H10N 109.5 . . ?
C105 C100 H10O 109.5 . . ?
C105 C100 H10P 109.5 . . ?
H10O C100 H10P 109.5 . . ?
C105 C100 H10Q 109.5 . . ?
H10O C100 H10Q 109.5 . . ?
H10P C100 H10Q 109.5 . . ?
F5 P F3 93.4(3) . . ?
F5 P F2 91.4(3) . . ?
F3 P F2 92.7(4) . . ?
F5 P F4 173.3(4) . . ?
F3 P F4 92.6(3) . . ?
F2 P F4 91.4(5) . . ?
F5 P F1 85.7(3) . . ?
F3 P F1 177.9(4) . . ?
F2 P F1 89.2(3) . . ?
F4 P F1 88.2(3) . . ?
F5 P F6 91.1(4) . . ?
F3 P F6 91.0(4) . . ?
F2 P F6 175.4(3) . . ?
F4 P F6 85.7(4) . . ?
F1 P F6 87.1(4) . . ?
####################################################################### 
# 
# 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_br1306
_audit_block_doi                 10.5517/ccr2n4l
_database_code_depnum_ccdc_archive 'CCDC 687739'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/b810720c 2009
_audit_update_record             
;
2008-05-13 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;

_audit_creation_date             2006-12-16T20:33:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_sum            'C43 H42 N2 O P2 Ru'
_chemical_formula_moiety         'C43 H42 N2 O P2 Ru'
_chemical_formula_weight         765.8

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  -p_2ybc
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.8872(8)
_cell_length_b                   15.8051(4)
_cell_length_c                   21.3047(6)
_cell_angle_alpha                90
_cell_angle_beta                 113.464(4)
_cell_angle_gamma                90
_cell_volume                     7378.3(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    24060
_cell_measurement_theta_min      2.4397
_cell_measurement_theta_max      34.5692

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3168
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.9438
_exptl_absorpt_correction_T_max  1.0000

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.0009
_diffrn_orient_matrix_ub_11      -0.0336158053
_diffrn_orient_matrix_ub_12      0.0150918605
_diffrn_orient_matrix_ub_13      -0.0166143858
_diffrn_orient_matrix_ub_21      0.0098519568
_diffrn_orient_matrix_ub_22      0.0146707119
_diffrn_orient_matrix_ub_23      -0.0232980073
_diffrn_orient_matrix_ub_31      -0.0091905919
_diffrn_orient_matrix_ub_32      -0.0394929552
_diffrn_orient_matrix_ub_33      -0.0150136844
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.1938
_diffrn_reflns_number            110711
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         34.65
_diffrn_reflns_theta_full        34.1
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  
;
Oxford Diffraction Xcalibur diffractometer
;
_diffrn_measurement_method       'ω scans'

_reflns_number_total             29943
_reflns_number_gt                13457
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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)+(0.0259P)²] 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_number_reflns         29943
_refine_ls_number_parameters     895
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.0898
_refine_ls_wR_factor_gt          0.0755
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         2.537
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.123

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.892464(9) 0.203072(12) 0.767015(9) 0.01387(5) Uani 1 1 d . . .
Ru2 Ru 0.402922(9) 0.095326(12) 0.288650(9) 0.01319(4) Uani 1 1 d . . .
P1 P 0.87677(3) 0.34202(4) 0.73797(3) 0.01371(13) Uani 1 1 d . . .
C111 C 0.82324(11) 0.36924(13) 0.65169(11) 0.0144(5) Uani 1 1 d . . .
C112 C 0.76078(11) 0.37105(14) 0.63650(12) 0.0181(5) Uani 1 1 d . . .
H112 H 0.747 0.3625 0.6721 0.022 Uiso 1 1 calc R . .
C113 C 0.71847(12) 0.38510(14) 0.57032(12) 0.0227(6) Uani 1 1 d . . .
H113 H 0.676 0.3842 0.5605 0.027 Uiso 1 1 calc R . .
C114 C 0.73834(12) 0.40044(15) 0.51870(12) 0.0240(6) Uani 1 1 d . . .
H114 H 0.7095 0.4102 0.4733 0.029 Uiso 1 1 calc R . .
C115 C 0.79972(12) 0.40159(15) 0.53295(12) 0.0240(6) Uani 1 1 d . . .
H115 H 0.8132 0.4132 0.4975 0.029 Uiso 1 1 calc R . .
C116 C 0.84217(12) 0.38583(14) 0.59891(11) 0.0189(5) Uani 1 1 d . . .
H116 H 0.8845 0.3864 0.6081 0.023 Uiso 1 1 calc R . .
C121 C 0.85190(10) 0.41557(14) 0.78784(11) 0.0146(5) Uani 1 1 d . . .
C122 C 0.84317(11) 0.50074(15) 0.76947(12) 0.0188(5) Uani 1 1 d . . .
H122 H 0.8481 0.5194 0.7296 0.023 Uiso 1 1 calc R . .
C123 C 0.82751(11) 0.55830(16) 0.80845(12) 0.0220(6) Uani 1 1 d . . .
H123 H 0.8228 0.6164 0.7959 0.026 Uiso 1 1 calc R . .
C124 C 0.81863(11) 0.53183(16) 0.86559(12) 0.0237(6) Uani 1 1 d . . .
H124 H 0.8075 0.5714 0.8922 0.028 Uiso 1 1 calc R . .
C125 C 0.82596(11) 0.44771(16) 0.88364(12) 0.0207(6) Uani 1 1 d . . .
H125 H 0.8191 0.4291 0.9224 0.025 Uiso 1 1 calc R . .
C126 C 0.84338(10) 0.38939(15) 0.84560(11) 0.0179(5) Uani 1 1 d . . .
H126 H 0.8494 0.3317 0.8593 0.021 Uiso 1 1 calc R . .
C10 C 0.95005(10) 0.39053(14) 0.74764(11) 0.0155(5) Uani 1 1 d . . .
H10A H 0.9421 0.4436 0.7208 0.019 Uiso 1 1 calc R . .
H10B H 0.9736 0.405 0.7963 0.019 Uiso 1 1 calc R . .
C20 C 0.98763(11) 0.33081(14) 0.72338(12) 0.0175(5) Uani 1 1 d . . .
H20A H 1.0315 0.3449 0.7473 0.021 Uiso 1 1 calc R . .
H20B H 0.9761 0.3389 0.6737 0.021 Uiso 1 1 calc R . .
P2 P 0.97535(3) 0.21810(4) 0.74021(3) 0.01496(13) Uani 1 1 d . . .
C211 C 0.97133(11) 0.16813(14) 0.66107(11) 0.0148(5) Uani 1 1 d . . .
C212 C 0.92298(11) 0.19014(15) 0.60026(11) 0.0198(5) Uani 1 1 d . . .
H212 H 0.8934 0.2297 0.6012 0.024 Uiso 1 1 calc R . .
C213 C 0.91736(12) 0.15534(15) 0.53865(12) 0.0228(6) Uani 1 1 d . . .
H213 H 0.8849 0.1725 0.4974 0.027 Uiso 1 1 calc R . .
C214 C 0.95899(12) 0.09538(16) 0.53690(12) 0.0236(6) Uani 1 1 d . . .
H214 H 0.9544 0.07 0.4947 0.028 Uiso 1 1 calc R . .
C215 C 1.00739(12) 0.07237(16) 0.59679(12) 0.0235(6) Uani 1 1 d . . .
H215 H 1.0365 0.0321 0.5956 0.028 Uiso 1 1 calc R . .
C216 C 1.01309(11) 0.10829(14) 0.65825(12) 0.0198(5) Uani 1 1 d . . .
H216 H 1.046 0.0919 0.6992 0.024 Uiso 1 1 calc R . .
C221 C 1.05035(11) 0.18302(14) 0.80232(11) 0.0167(5) Uani 1 1 d . . .
C222 C 1.05355(12) 0.12635(14) 0.85345(11) 0.0191(5) Uani 1 1 d . . .
H222 H 1.0171 0.108 0.857 0.023 Uiso 1 1 calc R . .
C223 C 1.10945(12) 0.09617(15) 0.89943(12) 0.0221(6) Uani 1 1 d . . .
H223 H 1.1109 0.0569 0.9338 0.026 Uiso 1 1 calc R . .
C224 C 1.16309(12) 0.12298(16) 0.89539(13) 0.0265(6) Uani 1 1 d . . .
H224 H 1.2013 0.1024 0.9269 0.032 Uiso 1 1 calc R . .
C225 C 1.16050(12) 0.18011(16) 0.84485(12) 0.0241(6) Uani 1 1 d . . .
H225 H 1.1971 0.1992 0.8421 0.029 Uiso 1 1 calc R . .
C226 C 1.10500(11) 0.20921(15) 0.79870(12) 0.0198(5) Uani 1 1 d . . .
H226 H 1.1038 0.2476 0.7639 0.024 Uiso 1 1 calc R . .
C11 C 0.94592(11) 0.23738(14) 0.85946(12) 0.0155(5) Uani 1 1 d . . .
C12 C 0.98001(11) 0.24987(15) 0.92000(12) 0.0178(5) Uani 1 1 d . . .
C13 C 1.02668(11) 0.25512(15) 0.98491(12) 0.0173(5) Uani 1 1 d . . .
O13 O 1.07213(8) 0.31208(10) 0.99907(8) 0.0211(4) Uani 1 1 d . . .
C131 C 1.07370(12) 0.36222(16) 0.94359(12) 0.0272(6) Uani 1 1 d . . .
H13A H 1.078 0.325 0.909 0.041 Uiso 1 1 calc R . .
H13B H 1.1084 0.4012 0.9609 0.041 Uiso 1 1 calc R . .
H13C H 1.0357 0.3947 0.923 0.041 Uiso 1 1 calc R . .
C14 C 1.03113(11) 0.20497(15) 1.04018(11) 0.0174(5) Uani 1 1 d . . .
C141 C 0.98577(12) 0.14413(17) 1.03491(11) 0.0213(6) Uani 1 1 d . . .
N141 N 0.94966(11) 0.09459(14) 1.03256(10) 0.0293(5) Uani 1 1 d . . .
C142 C 1.08094(12) 0.21326(15) 1.10472(12) 0.0201(5) Uani 1 1 d . . .
N142 N 1.12108(10) 0.21841(13) 1.15729(10) 0.0253(5) Uani 1 1 d . . .
C101 C 0.83458(11) 0.12551(15) 0.80649(12) 0.0181(5) Uani 1 1 d . . .
C102 C 0.79510(11) 0.15926(14) 0.74228(12) 0.0185(5) Uani 1 1 d . . .
C103 C 0.81387(11) 0.12643(15) 0.69112(12) 0.0187(5) Uani 1 1 d . . .
C104 C 0.86414(11) 0.07058(14) 0.72407(12) 0.0166(5) Uani 1 1 d . . .
C105 C 0.87777(12) 0.07094(14) 0.79566(12) 0.0209(6) Uani 1 1 d . . .
C106 C 0.82903(12) 0.13756(16) 0.87381(12) 0.0251(6) Uani 1 1 d . . .
H10C H 0.8017 0.1852 0.8703 0.038 Uiso 1 1 calc R . .
H10D H 0.8694 0.1494 0.9096 0.038 Uiso 1 1 calc R . .
H10E H 0.8124 0.086 0.8854 0.038 Uiso 1 1 calc R . .
C107 C 0.73705(11) 0.20602(16) 0.72901(12) 0.0234(6) Uani 1 1 d . . .
H10F H 0.707 0.1672 0.7339 0.035 Uiso 1 1 calc R . .
H10G H 0.7211 0.2291 0.6825 0.035 Uiso 1 1 calc R . .
H10H H 0.745 0.2524 0.762 0.035 Uiso 1 1 calc R . .
C108 C 0.77925(12) 0.13842(16) 0.61474(12) 0.0264(6) Uani 1 1 d . . .
H10I H 0.8052 0.1216 0.591 0.04 Uiso 1 1 calc R . .
H10J H 0.7678 0.198 0.6051 0.04 Uiso 1 1 calc R . .
H10K H 0.7424 0.1034 0.5988 0.04 Uiso 1 1 calc R . .
C109 C 0.89190(12) 0.01269(15) 0.68881(13) 0.0268(6) Uani 1 1 d . . .
H10L H 0.9353 0.0046 0.7177 0.04 Uiso 1 1 calc R . .
H10M H 0.8877 0.0376 0.645 0.04 Uiso 1 1 calc R . .
H10N H 0.871 -0.0421 0.6806 0.04 Uiso 1 1 calc R . .
C100 C 0.92060(12) 0.01226(16) 0.84840(13) 0.0277(6) Uani 1 1 d . . .
H10O H 0.8975 -0.0354 0.8556 0.042 Uiso 1 1 calc R . .
H10P H 0.941 0.0429 0.8916 0.042 Uiso 1 1 calc R . .
H10Q H 0.9512 -0.009 0.8325 0.042 Uiso 1 1 calc R . .
P3 P 0.38008(3) 0.22844(4) 0.24391(3) 0.01426(13) Uani 1 1 d . . .
C311 C 0.32431(11) 0.24937(14) 0.15704(11) 0.0154(5) Uani 1 1 d . . .
C312 C 0.26191(11) 0.25116(14) 0.14366(12) 0.0179(5) Uani 1 1 d . . .
H312 H 0.2489 0.2434 0.18 0.021 Uiso 1 1 calc R . .
C313 C 0.21892(12) 0.26427(15) 0.07730(12) 0.0219(6) Uani 1 1 d . . .
H313 H 0.1767 0.2636 0.0685 0.026 Uiso 1 1 calc R . .
C314 C 0.23695(12) 0.27832(15) 0.02410(12) 0.0236(6) Uani 1 1 d . . .
H314 H 0.2075 0.2874 -0.0211 0.028 Uiso 1 1 calc R . .
C315 C 0.29829(12) 0.27899(15) 0.03752(12) 0.0225(6) Uani 1 1 d . . .
H315 H 0.3112 0.2897 0.0015 0.027 Uiso 1 1 calc R . .
C316 C 0.34117(12) 0.26432(14) 0.10281(12) 0.0188(5) Uani 1 1 d . . .
H316 H 0.3832 0.2645 0.1108 0.023 Uiso 1 1 calc R . .
C321 C 0.35594(10) 0.30660(14) 0.29190(11) 0.0156(5) Uani 1 1 d . . .
C322 C 0.33942(11) 0.38825(14) 0.26624(12) 0.0189(5) Uani 1 1 d . . .
H322 H 0.3401 0.4033 0.2234 0.023 Uiso 1 1 calc R . .
C323 C 0.32204(11) 0.44739(15) 0.30292(12) 0.0220(6) Uani 1 1 d . . .
H323 H 0.3116 0.5033 0.2859 0.026 Uiso 1 1 calc R . .
C324 C 0.31993(12) 0.42448(15) 0.36470(12) 0.0242(6) Uani 1 1 d . . .
H324 H 0.3066 0.4643 0.3892 0.029 Uiso 1 1 calc R . .
C325 C 0.33712(12) 0.34395(15) 0.39091(12) 0.0233(6) Uani 1 1 d . . .
H325 H 0.3361 0.3288 0.4336 0.028 Uiso 1 1 calc R . .
C326 C 0.35569(11) 0.28571(15) 0.35488(11) 0.0186(5) Uani 1 1 d . . .
H326 H 0.3684 0.2309 0.3734 0.022 Uiso 1 1 calc R . .
C30 C 0.45108(10) 0.27502(14) 0.24456(12) 0.0158(5) Uani 1 1 d . . .
H30A H 0.4409 0.3241 0.2131 0.019 Uiso 1 1 calc R . .
H30B H 0.4764 0.2956 0.2912 0.019 Uiso 1 1 calc R . .
C40 C 0.48752(11) 0.21038(14) 0.22261(12) 0.0172(5) Uani 1 1 d . . .
H40A H 0.5313 0.2255 0.2436 0.021 Uiso 1 1 calc R . .
H40B H 0.4742 0.2128 0.1723 0.021 Uiso 1 1 calc R . .
P4 P 0.47768(3) 0.10063(4) 0.24796(3) 0.01298(12) Uani 1 1 d . . .
C411 C 0.46839(11) 0.04299(14) 0.16988(11) 0.0153(5) Uani 1 1 d . . .
C412 C 0.41907(12) 0.06344(15) 0.10951(12) 0.0231(6) Uani 1 1 d . . .
H412 H 0.3903 0.1044 0.1104 0.028 Uiso 1 1 calc R . .
C413 C 0.41136(13) 0.02493(16) 0.04831(12) 0.0277(6) Uani 1 1 d . . .
H413 H 0.3777 0.0401 0.0075 0.033 Uiso 1 1 calc R . .
C414 C 0.45248(13) -0.03556(16) 0.04630(12) 0.0261(6) Uani 1 1 d . . .
H414 H 0.4474 -0.0615 0.0041 0.031 Uiso 1 1 calc R . .
C415 C 0.50099(12) -0.05815(16) 0.10598(12) 0.0242(6) Uani 1 1 d . . .
H415 H 0.5289 -0.1005 0.1051 0.029 Uiso 1 1 calc R . .
C416 C 0.50888(11) -0.01889(14) 0.16701(12) 0.0194(5) Uani 1 1 d . . .
H416 H 0.5425 -0.0344 0.2077 0.023 Uiso 1 1 calc R . .
C421 C 0.55492(10) 0.06986(14) 0.30596(11) 0.0135(5) Uani 1 1 d . . .
C422 C 0.56441(11) 0.02107(14) 0.36380(11) 0.0187(5) Uani 1 1 d . . .
H422 H 0.5304 0.0044 0.3734 0.022 Uiso 1 1 calc R . .
C423 C 0.62253(12) -0.00361(16) 0.40760(12) 0.0235(6) Uani 1 1 d . . .
H423 H 0.6281 -0.0373 0.4466 0.028 Uiso 1 1 calc R . .
C424 C 0.67224(12) 0.02074(16) 0.39452(12) 0.0231(6) Uani 1 1 d . . .
H424 H 0.7122 0.0043 0.4247 0.028 Uiso 1 1 calc R . .
C425 C 0.66390(11) 0.06928(15) 0.33727(12) 0.0204(5) Uani 1 1 d . . .
H425 H 0.6983 0.0861 0.3285 0.025 Uiso 1 1 calc R . .
C426 C 0.60599(11) 0.09337(14) 0.29284(11) 0.0160(5) Uani 1 1 d . . .
H426 H 0.6007 0.1259 0.2534 0.019 Uiso 1 1 calc R . .
C21 C 0.46311(11) 0.15396(14) 0.36712(11) 0.0165(5) Uani 1 1 d . . .
C22 C 0.50327(11) 0.19004(14) 0.41646(11) 0.0173(5) Uani 1 1 d . . .
C23 C 0.54263(11) 0.23257(14) 0.47387(12) 0.0166(5) Uani 1 1 d . . .
O23 O 0.59681(8) 0.26303(10) 0.47858(8) 0.0213(4) Uani 1 1 d . . .
C231 C 0.61280(13) 0.24973(18) 0.42099(13) 0.0331(7) Uani 1 1 d . . .
H23A H 0.6089 0.1895 0.4091 0.05 Uiso 1 1 calc R . .
H23B H 0.655 0.2679 0.4328 0.05 Uiso 1 1 calc R . .
H23C H 0.5854 0.2827 0.3819 0.05 Uiso 1 1 calc R . .
C24 C 0.53010(11) 0.24812(15) 0.53096(12) 0.0182(5) Uani 1 1 d . . .
C241 C 0.47460(13) 0.21521(16) 0.53159(12) 0.0224(6) Uani 1 1 d . . .
N241 N 0.43064(11) 0.18653(15) 0.53149(11) 0.0321(6) Uani 1 1 d . . .
C242 C 0.57172(12) 0.29151(16) 0.58951(12) 0.0212(5) Uani 1 1 d . . .
N242 N 0.60516(11) 0.32554(14) 0.63678(11) 0.0303(6) Uani 1 1 d . . .
C201 C 0.33582(11) 0.04516(15) 0.33075(12) 0.0198(5) Uani 1 1 d . . .
C202 C 0.30750(11) 0.03941(14) 0.25820(12) 0.0181(5) Uani 1 1 d . . .
C203 C 0.34320(11) -0.01570(14) 0.23597(12) 0.0189(5) Uani 1 1 d . . .
C204 C 0.39322(11) -0.04510(14) 0.29593(12) 0.0186(5) Uani 1 1 d . . .
C205 C 0.38832(11) -0.00782(14) 0.35379(11) 0.0184(5) Uani 1 1 d . . .
C206 C 0.30852(13) 0.08620(16) 0.37625(14) 0.0308(7) Uani 1 1 d . . .
H20C H 0.2834 0.1346 0.3524 0.046 Uiso 1 1 calc R . .
H20D H 0.3414 0.1056 0.4186 0.046 Uiso 1 1 calc R . .
H20E H 0.2831 0.045 0.3872 0.046 Uiso 1 1 calc R . .
C207 C 0.24578(12) 0.07345(16) 0.21424(14) 0.0337(7) Uani 1 1 d . . .
H20F H 0.2146 0.0309 0.21 0.051 Uiso 1 1 calc R . .
H20G H 0.2444 0.0869 0.1687 0.051 Uiso 1 1 calc R . .
H20H H 0.2379 0.1248 0.2351 0.051 Uiso 1 1 calc R . .
C208 C 0.32702(12) -0.04821(16) 0.16490(12) 0.0252(6) Uani 1 1 d . . .
H20I H 0.3053 -0.1021 0.1593 0.038 Uiso 1 1 calc R . .
H20J H 0.3644 -0.0567 0.1571 0.038 Uiso 1 1 calc R . .
H20K H 0.3008 -0.0071 0.1318 0.038 Uiso 1 1 calc R . .
C209 C 0.43563(12) -0.11539(15) 0.29513(13) 0.0240(6) Uani 1 1 d . . .
H20L H 0.4718 -0.1154 0.3384 0.036 Uiso 1 1 calc R . .
H20M H 0.4482 -0.1066 0.257 0.036 Uiso 1 1 calc R . .
H20N H 0.4145 -0.1698 0.2894 0.036 Uiso 1 1 calc R . .
C200 C 0.42740(12) -0.02509(16) 0.42755(12) 0.0268(6) Uani 1 1 d . . .
H20P H 0.4068 -0.0659 0.4457 0.04 Uiso 1 1 calc R . .
H20Q H 0.4343 0.0277 0.4537 0.04 Uiso 1 1 calc R . .
H20R H 0.4667 -0.0484 0.4315 0.04 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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 C11 1.950(2) . ?
Ru1 C105 2.242(2) . ?
Ru1 C101 2.247(2) . ?
Ru1 P1 2.2718(6) . ?
Ru1 C104 2.277(2) . ?
Ru1 C103 2.278(2) . ?
Ru1 C102 2.278(2) . ?
Ru1 P2 2.2810(7) . ?
Ru2 C21 1.951(2) . ?
Ru2 C204 2.243(2) . ?
Ru2 C205 2.256(2) . ?
Ru2 C203 2.258(2) . ?
Ru2 C201 2.269(2) . ?
Ru2 P4 2.2761(6) . ?
Ru2 P3 2.2845(6) . ?
Ru2 C202 2.285(2) . ?
P1 C111 1.824(2) . ?
P1 C121 1.826(2) . ?
P1 C10 1.846(2) . ?
C111 C116 1.394(3) . ?
C111 C112 1.395(3) . ?
C112 C113 1.387(3) . ?
C112 H112 0.95 . ?
C113 C114 1.382(3) . ?
C113 H113 0.95 . ?
C114 C115 1.374(3) . ?
C114 H114 0.95 . ?
C115 C116 1.389(3) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C121 C126 1.388(3) . ?
C121 C122 1.394(3) . ?
C122 C123 1.380(3) . ?
C122 H122 0.95 . ?
C123 C124 1.381(3) . ?
C123 H123 0.95 . ?
C124 C125 1.376(3) . ?
C124 H124 0.95 . ?
C125 C126 1.396(3) . ?
C125 H125 0.95 . ?
C126 H126 0.95 . ?
C10 C20 1.528(3) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C20 P2 1.863(2) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
P2 C211 1.829(2) . ?
P2 C221 1.839(2) . ?
C211 C212 1.394(3) . ?
C211 C216 1.393(3) . ?
C212 C213 1.379(3) . ?
C212 H212 0.95 . ?
C213 C214 1.385(3) . ?
C213 H213 0.95 . ?
C214 C215 1.386(3) . ?
C214 H214 0.95 . ?
C215 C216 1.383(3) . ?
C215 H215 0.95 . ?
C216 H216 0.95 . ?
C221 C222 1.389(3) . ?
C221 C226 1.400(3) . ?
C222 C223 1.389(3) . ?
C222 H222 0.95 . ?
C223 C224 1.384(4) . ?
C223 H223 0.95 . ?
C224 C225 1.388(3) . ?
C224 H224 0.95 . ?
C225 C226 1.378(3) . ?
C225 H225 0.95 . ?
C226 H226 0.95 . ?
C11 C12 1.237(3) . ?
C12 C13 1.391(3) . ?
C13 O13 1.349(3) . ?
C13 C14 1.388(3) . ?
O13 C131 1.436(3) . ?
C131 H13A 0.98 . ?
C131 H13B 0.98 . ?
C131 H13C 0.98 . ?
C14 C141 1.419(4) . ?
C14 C142 1.421(3) . ?
C141 N141 1.151(3) . ?
C142 N142 1.151(3) . ?
C101 C102 1.421(3) . ?
C101 C105 1.432(3) . ?
C101 C106 1.504(3) . ?
C102 C103 1.431(3) . ?
C102 C107 1.496(3) . ?
C103 C104 1.429(3) . ?
C103 C108 1.515(3) . ?
C104 C105 1.427(3) . ?
C104 C109 1.496(3) . ?
C105 C100 1.501(3) . ?
C106 H10C 0.98 . ?
C106 H10D 0.98 . ?
C106 H10E 0.98 . ?
C107 H10F 0.98 . ?
C107 H10G 0.98 . ?
C107 H10H 0.98 . ?
C108 H10I 0.98 . ?
C108 H10J 0.98 . ?
C108 H10K 0.98 . ?
C109 H10L 0.98 . ?
C109 H10M 0.98 . ?
C109 H10N 0.98 . ?
C100 H10O 0.98 . ?
C100 H10P 0.98 . ?
C100 H10Q 0.98 . ?
P3 C311 1.829(2) . ?
P3 C321 1.837(2) . ?
P3 C30 1.844(2) . ?
C311 C316 1.387(3) . ?
C311 C312 1.402(3) . ?
C312 C313 1.393(3) . ?
C312 H312 0.95 . ?
C313 C314 1.382(3) . ?
C313 H313 0.95 . ?
C314 C315 1.376(3) . ?
C314 H314 0.95 . ?
C315 C316 1.380(3) . ?
C315 H315 0.95 . ?
C316 H316 0.95 . ?
C321 C326 1.384(3) . ?
C321 C322 1.396(3) . ?
C322 C323 1.384(3) . ?
C322 H322 0.95 . ?
C323 C324 1.385(3) . ?
C323 H323 0.95 . ?
C324 C325 1.385(3) . ?
C324 H324 0.95 . ?
C325 C326 1.380(3) . ?
C325 H325 0.95 . ?
C326 H326 0.95 . ?
C30 C40 1.531(3) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C40 P4 1.859(2) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
P4 C421 1.831(2) . ?
P4 C411 1.831(2) . ?
C411 C412 1.393(3) . ?
C411 C416 1.394(3) . ?
C412 C413 1.383(3) . ?
C412 H412 0.95 . ?
C413 C414 1.384(4) . ?
C413 H413 0.95 . ?
C414 C415 1.383(3) . ?
C414 H414 0.95 . ?
C415 C416 1.384(3) . ?
C415 H415 0.95 . ?
C416 H416 0.95 . ?
C421 C422 1.394(3) . ?
C421 C426 1.406(3) . ?
C422 C423 1.385(3) . ?
C422 H422 0.95 . ?
C423 C424 1.378(3) . ?
C423 H423 0.95 . ?
C424 C425 1.387(3) . ?
C424 H424 0.95 . ?
C425 C426 1.383(3) . ?
C425 H425 0.95 . ?
C426 H426 0.95 . ?
C21 C22 1.244(3) . ?
C22 C23 1.384(3) . ?
C23 O23 1.347(3) . ?
C23 C24 1.385(3) . ?
O23 C231 1.438(3) . ?
C231 H23A 0.98 . ?
C231 H23B 0.98 . ?
C231 H23C 0.98 . ?
C24 C242 1.424(3) . ?
C24 C241 1.429(4) . ?
C241 N241 1.143(3) . ?
C242 N242 1.141(3) . ?
C201 C205 1.423(3) . ?
C201 C202 1.422(3) . ?
C201 C206 1.513(3) . ?
C202 C203 1.425(3) . ?
C202 C207 1.497(3) . ?
C203 C204 1.435(3) . ?
C203 C208 1.497(3) . ?
C204 C205 1.412(3) . ?
C204 C209 1.508(3) . ?
C205 C200 1.499(3) . ?
C206 H20C 0.98 . ?
C206 H20D 0.98 . ?
C206 H20E 0.98 . ?
C207 H20F 0.98 . ?
C207 H20G 0.98 . ?
C207 H20H 0.98 . ?
C208 H20I 0.98 . ?
C208 H20J 0.98 . ?
C208 H20K 0.98 . ?
C209 H20L 0.98 . ?
C209 H20M 0.98 . ?
C209 H20N 0.98 . ?
C200 H20P 0.98 . ?
C200 H20Q 0.98 . ?
C200 H20R 0.98 . ?

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
C11 Ru1 C105 95.43(9) . . ?
C11 Ru1 C101 91.53(9) . . ?
C105 Ru1 C101 37.20(9) . . ?
C11 Ru1 P1 88.68(7) . . ?
C105 Ru1 P1 161.38(7) . . ?
C101 Ru1 P1 124.75(7) . . ?
C11 Ru1 C104 129.19(9) . . ?
C105 Ru1 C104 36.80(8) . . ?
C101 Ru1 C104 61.31(8) . . ?
P1 Ru1 C104 142.09(6) . . ?
C11 Ru1 C103 152.65(9) . . ?
C105 Ru1 C103 61.56(8) . . ?
C101 Ru1 C103 61.28(8) . . ?
P1 Ru1 C103 108.70(6) . . ?
C104 Ru1 C103 36.57(8) . . ?
C11 Ru1 C102 121.06(9) . . ?
C105 Ru1 C102 61.56(9) . . ?
C101 Ru1 C102 36.59(8) . . ?
P1 Ru1 C102 100.85(6) . . ?
C104 Ru1 C102 60.98(8) . . ?
C103 Ru1 C102 36.61(8) . . ?
C11 Ru1 P2 86.52(7) . . ?
C105 Ru1 P2 114.25(7) . . ?
C101 Ru1 P2 151.09(7) . . ?
P1 Ru1 P2 84.07(2) . . ?
C104 Ru1 P2 98.27(6) . . ?
C103 Ru1 P2 115.46(6) . . ?
C102 Ru1 P2 151.84(6) . . ?
C21 Ru2 C204 118.15(9) . . ?
C21 Ru2 C205 93.31(9) . . ?
C204 Ru2 C205 36.59(8) . . ?
C21 Ru2 C203 154.05(9) . . ?
C204 Ru2 C203 37.19(8) . . ?
C205 Ru2 C203 61.47(8) . . ?
C21 Ru2 C201 102.87(9) . . ?
C204 Ru2 C201 61.19(8) . . ?
C205 Ru2 C201 36.65(9) . . ?
C203 Ru2 C201 61.24(8) . . ?
C21 Ru2 P4 83.49(7) . . ?
C204 Ru2 P4 100.44(6) . . ?
C205 Ru2 P4 126.71(7) . . ?
C203 Ru2 P4 106.00(6) . . ?
C201 Ru2 P4 161.52(6) . . ?
C21 Ru2 P3 83.81(7) . . ?
C204 Ru2 P3 157.82(7) . . ?
C205 Ru2 P3 148.47(6) . . ?
C203 Ru2 P3 120.64(6) . . ?
C201 Ru2 P3 113.45(7) . . ?
P4 Ru2 P3 84.28(2) . . ?
C21 Ru2 C202 137.60(9) . . ?
C204 Ru2 C202 61.19(8) . . ?
C205 Ru2 C202 60.93(8) . . ?
C203 Ru2 C202 36.57(8) . . ?
C201 Ru2 C202 36.39(8) . . ?
P4 Ru2 C202 138.72(6) . . ?
P3 Ru2 C202 101.09(6) . . ?
C111 P1 C121 100.15(10) . . ?
C111 P1 C10 105.52(11) . . ?
C121 P1 C10 100.62(10) . . ?
C111 P1 Ru1 118.42(7) . . ?
C121 P1 Ru1 120.90(7) . . ?
C10 P1 Ru1 108.95(8) . . ?
C116 C111 C112 118.0(2) . . ?
C116 C111 P1 122.34(19) . . ?
C112 C111 P1 119.63(17) . . ?
C113 C112 C111 121.2(2) . . ?
C113 C112 H112 119.4 . . ?
C111 C112 H112 119.4 . . ?
C114 C113 C112 119.7(2) . . ?
C114 C113 H113 120.2 . . ?
C112 C113 H113 120.2 . . ?
C115 C114 C113 120.1(2) . . ?
C115 C114 H114 120 . . ?
C113 C114 H114 120 . . ?
C114 C115 C116 120.4(2) . . ?
C114 C115 H115 119.8 . . ?
C116 C115 H115 119.8 . . ?
C115 C116 C111 120.6(2) . . ?
C115 C116 H116 119.7 . . ?
C111 C116 H116 119.7 . . ?
C126 C121 C122 118.6(2) . . ?
C126 C121 P1 121.50(17) . . ?
C122 C121 P1 119.88(17) . . ?
C123 C122 C121 120.9(2) . . ?
C123 C122 H122 119.5 . . ?
C121 C122 H122 119.5 . . ?
C122 C123 C124 120.3(2) . . ?
C122 C123 H123 119.9 . . ?
C124 C123 H123 119.9 . . ?
C125 C124 C123 119.5(2) . . ?
C125 C124 H124 120.3 . . ?
C123 C124 H124 120.3 . . ?
C124 C125 C126 120.7(2) . . ?
C124 C125 H125 119.7 . . ?
C126 C125 H125 119.7 . . ?
C121 C126 C125 120.0(2) . . ?
C121 C126 H126 120 . . ?
C125 C126 H126 120 . . ?
C20 C10 P1 111.38(15) . . ?
C20 C10 H10A 109.4 . . ?
P1 C10 H10A 109.4 . . ?
C20 C10 H10B 109.4 . . ?
P1 C10 H10B 109.4 . . ?
H10A C10 H10B 108 . . ?
C10 C20 P2 111.52(15) . . ?
C10 C20 H20A 109.3 . . ?
P2 C20 H20A 109.3 . . ?
C10 C20 H20B 109.3 . . ?
P2 C20 H20B 109.3 . . ?
H20A C20 H20B 108 . . ?
C211 P2 C221 102.21(10) . . ?
C211 P2 C20 100.95(10) . . ?
C221 P2 C20 104.11(11) . . ?
C211 P2 Ru1 116.97(8) . . ?
C221 P2 Ru1 118.85(8) . . ?
C20 P2 Ru1 111.51(7) . . ?
C212 C211 C216 118.2(2) . . ?
C212 C211 P2 117.97(18) . . ?
C216 C211 P2 123.86(18) . . ?
C213 C212 C211 121.0(2) . . ?
C213 C212 H212 119.5 . . ?
C211 C212 H212 119.5 . . ?
C212 C213 C214 120.0(2) . . ?
C212 C213 H213 120 . . ?
C214 C213 H213 120 . . ?
C213 C214 C215 120.0(2) . . ?
C213 C214 H214 120 . . ?
C215 C214 H214 120 . . ?
C216 C215 C214 119.7(2) . . ?
C216 C215 H215 120.2 . . ?
C214 C215 H215 120.2 . . ?
C215 C216 C211 121.1(2) . . ?
C215 C216 H216 119.4 . . ?
C211 C216 H216 119.4 . . ?
C222 C221 C226 118.2(2) . . ?
C222 C221 P2 119.51(18) . . ?
C226 C221 P2 122.26(18) . . ?
C221 C222 C223 120.8(2) . . ?
C221 C222 H222 119.6 . . ?
C223 C222 H222 119.6 . . ?
C224 C223 C222 120.3(2) . . ?
C224 C223 H223 119.8 . . ?
C222 C223 H223 119.8 . . ?
C223 C224 C225 119.4(2) . . ?
C223 C224 H224 120.3 . . ?
C225 C224 H224 120.3 . . ?
C226 C225 C224 120.3(2) . . ?
C226 C225 H225 119.9 . . ?
C224 C225 H225 119.9 . . ?
C225 C226 C221 121.0(2) . . ?
C225 C226 H226 119.5 . . ?
C221 C226 H226 119.5 . . ?
C12 C11 Ru1 173.0(2) . . ?
C11 C12 C13 168.8(3) . . ?
O13 C13 C14 114.1(2) . . ?
O13 C13 C12 121.2(2) . . ?
C14 C13 C12 124.7(2) . . ?
C13 O13 C131 117.83(18) . . ?
O13 C131 H13A 109.5 . . ?
O13 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
O13 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C13 C14 C141 121.4(2) . . ?
C13 C14 C142 121.3(2) . . ?
C141 C14 C142 117.2(2) . . ?
N141 C141 C14 178.1(3) . . ?
N142 C142 C14 178.7(3) . . ?
C102 C101 C105 108.4(2) . . ?
C102 C101 C106 126.4(2) . . ?
C105 C101 C106 124.9(2) . . ?
C102 C101 Ru1 72.92(13) . . ?
C105 C101 Ru1 71.23(13) . . ?
C106 C101 Ru1 126.07(16) . . ?
C101 C102 C103 107.9(2) . . ?
C101 C102 C107 125.3(2) . . ?
C103 C102 C107 125.7(2) . . ?
C101 C102 Ru1 70.50(13) . . ?
C103 C102 Ru1 71.68(14) . . ?
C107 C102 Ru1 132.68(16) . . ?
C104 C103 C102 107.9(2) . . ?
C104 C103 C108 126.7(2) . . ?
C102 C103 C108 124.8(2) . . ?
C104 C103 Ru1 71.70(13) . . ?
C102 C103 Ru1 71.71(13) . . ?
C108 C103 Ru1 129.72(16) . . ?
C105 C104 C103 108.2(2) . . ?
C105 C104 C109 125.5(2) . . ?
C103 C104 C109 125.8(2) . . ?
C105 C104 Ru1 70.26(13) . . ?
C103 C104 Ru1 71.73(13) . . ?
C109 C104 Ru1 130.08(17) . . ?
C104 C105 C101 107.6(2) . . ?
C104 C105 C100 126.5(2) . . ?
C101 C105 C100 124.9(2) . . ?
C104 C105 Ru1 72.94(13) . . ?
C101 C105 Ru1 71.57(13) . . ?
C100 C105 Ru1 130.17(17) . . ?
C101 C106 H10C 109.5 . . ?
C101 C106 H10D 109.5 . . ?
H10C C106 H10D 109.5 . . ?
C101 C106 H10E 109.5 . . ?
H10C C106 H10E 109.5 . . ?
H10D C106 H10E 109.5 . . ?
C102 C107 H10F 109.5 . . ?
C102 C107 H10G 109.5 . . ?
H10F C107 H10G 109.5 . . ?
C102 C107 H10H 109.5 . . ?
H10F C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
C103 C108 H10I 109.5 . . ?
C103 C108 H10J 109.5 . . ?
H10I C108 H10J 109.5 . . ?
C103 C108 H10K 109.5 . . ?
H10I C108 H10K 109.5 . . ?
H10J C108 H10K 109.5 . . ?
C104 C109 H10L 109.5 . . ?
C104 C109 H10M 109.5 . . ?
H10L C109 H10M 109.5 . . ?
C104 C109 H10N 109.5 . . ?
H10L C109 H10N 109.5 . . ?
H10M C109 H10N 109.5 . . ?
C105 C100 H10O 109.5 . . ?
C105 C100 H10P 109.5 . . ?
H10O C100 H10P 109.5 . . ?
C105 C100 H10Q 109.5 . . ?
H10O C100 H10Q 109.5 . . ?
H10P C100 H10Q 109.5 . . ?
C311 P3 C321 100.26(10) . . ?
C311 P3 C30 103.45(11) . . ?
C321 P3 C30 102.66(10) . . ?
C311 P3 Ru2 123.05(8) . . ?
C321 P3 Ru2 117.57(7) . . ?
C30 P3 Ru2 107.36(7) . . ?
C316 C311 C312 117.7(2) . . ?
C316 C311 P3 122.52(19) . . ?
C312 C311 P3 119.77(17) . . ?
C313 C312 C311 120.3(2) . . ?
C313 C312 H312 119.9 . . ?
C311 C312 H312 119.9 . . ?
C314 C313 C312 120.8(2) . . ?
C314 C313 H313 119.6 . . ?
C312 C313 H313 119.6 . . ?
C315 C314 C313 119.0(2) . . ?
C315 C314 H314 120.5 . . ?
C313 C314 H314 120.5 . . ?
C314 C315 C316 120.7(2) . . ?
C314 C315 H315 119.7 . . ?
C316 C315 H315 119.7 . . ?
C315 C316 C311 121.5(2) . . ?
C315 C316 H316 119.2 . . ?
C311 C316 H316 119.2 . . ?
C326 C321 C322 119.4(2) . . ?
C326 C321 P3 120.19(18) . . ?
C322 C321 P3 120.41(17) . . ?
C323 C322 C321 120.3(2) . . ?
C323 C322 H322 119.8 . . ?
C321 C322 H322 119.8 . . ?
C322 C323 C324 119.5(2) . . ?
C322 C323 H323 120.2 . . ?
C324 C323 H323 120.2 . . ?
C323 C324 C325 120.4(2) . . ?
C323 C324 H324 119.8 . . ?
C325 C324 H324 119.8 . . ?
C326 C325 C324 119.9(2) . . ?
C326 C325 H325 120.1 . . ?
C324 C325 H325 120.1 . . ?
C325 C326 C321 120.4(2) . . ?
C325 C326 H326 119.8 . . ?
C321 C326 H326 119.8 . . ?
C40 C30 P3 111.37(15) . . ?
C40 C30 H30A 109.4 . . ?
P3 C30 H30A 109.4 . . ?
C40 C30 H30B 109.4 . . ?
P3 C30 H30B 109.4 . . ?
H30A C30 H30B 108 . . ?
C30 C40 P4 112.39(15) . . ?
C30 C40 H40A 109.1 . . ?
P4 C40 H40A 109.1 . . ?
C30 C40 H40B 109.1 . . ?
P4 C40 H40B 109.1 . . ?
H40A C40 H40B 107.9 . . ?
C421 P4 C411 101.89(10) . . ?
C421 P4 C40 103.53(10) . . ?
C411 P4 C40 100.60(10) . . ?
C421 P4 Ru2 117.76(7) . . ?
C411 P4 Ru2 119.87(8) . . ?
C40 P4 Ru2 110.74(7) . . ?
C412 C411 C416 118.0(2) . . ?
C412 C411 P4 118.39(18) . . ?
C416 C411 P4 123.62(18) . . ?
C413 C412 C411 121.0(2) . . ?
C413 C412 H412 119.5 . . ?
C411 C412 H412 119.5 . . ?
C412 C413 C414 120.2(2) . . ?
C412 C413 H413 119.9 . . ?
C414 C413 H413 119.9 . . ?
C415 C414 C413 119.7(2) . . ?
C415 C414 H414 120.2 . . ?
C413 C414 H414 120.2 . . ?
C414 C415 C416 119.9(2) . . ?
C414 C415 H415 120 . . ?
C416 C415 H415 120 . . ?
C415 C416 C411 121.2(2) . . ?
C415 C416 H416 119.4 . . ?
C411 C416 H416 119.4 . . ?
C422 C421 C426 118.3(2) . . ?
C422 C421 P4 120.62(18) . . ?
C426 C421 P4 121.11(17) . . ?
C423 C422 C421 121.2(2) . . ?
C423 C422 H422 119.4 . . ?
C421 C422 H422 119.4 . . ?
C424 C423 C422 119.9(2) . . ?
C424 C423 H423 120.1 . . ?
C422 C423 H423 120.1 . . ?
C423 C424 C425 119.9(2) . . ?
C423 C424 H424 120 . . ?
C425 C424 H424 120 . . ?
C426 C425 C424 120.6(2) . . ?
C426 C425 H425 119.7 . . ?
C424 C425 H425 119.7 . . ?
C425 C426 C421 120.1(2) . . ?
C425 C426 H426 119.9 . . ?
C421 C426 H426 119.9 . . ?
C22 C21 Ru2 177.5(2) . . ?
C21 C22 C23 173.3(3) . . ?
O23 C23 C22 122.3(2) . . ?
O23 C23 C24 114.1(2) . . ?
C22 C23 C24 123.6(2) . . ?
C23 O23 C231 117.27(18) . . ?
O23 C231 H23A 109.5 . . ?
O23 C231 H23B 109.5 . . ?
H23A C231 H23B 109.5 . . ?
O23 C231 H23C 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
C23 C24 C242 122.3(2) . . ?
C23 C24 C241 118.0(2) . . ?
C242 C24 C241 119.6(2) . . ?
N241 C241 C24 177.9(3) . . ?
N242 C242 C24 179.3(3) . . ?
C205 C201 C202 108.1(2) . . ?
C205 C201 C206 125.2(2) . . ?
C202 C201 C206 125.7(2) . . ?
C205 C201 Ru2 71.20(13) . . ?
C202 C201 Ru2 72.42(13) . . ?
C206 C201 Ru2 131.00(17) . . ?
C201 C202 C203 108.1(2) . . ?
C201 C202 C207 125.5(2) . . ?
C203 C202 C207 125.6(2) . . ?
C201 C202 Ru2 71.19(14) . . ?
C203 C202 Ru2 70.70(14) . . ?
C207 C202 Ru2 131.40(16) . . ?
C202 C203 C204 107.4(2) . . ?
C202 C203 C208 126.7(2) . . ?
C204 C203 C208 125.3(2) . . ?
C202 C203 Ru2 72.74(13) . . ?
C204 C203 Ru2 70.85(13) . . ?
C208 C203 Ru2 128.84(16) . . ?
C205 C204 C203 108.2(2) . . ?
C205 C204 C209 127.3(2) . . ?
C203 C204 C209 123.6(2) . . ?
C205 C204 Ru2 72.20(13) . . ?
C203 C204 Ru2 71.97(13) . . ?
C209 C204 Ru2 129.76(17) . . ?
C204 C205 C201 108.2(2) . . ?
C204 C205 C200 127.3(2) . . ?
C201 C205 C200 124.3(2) . . ?
C204 C205 Ru2 71.21(13) . . ?
C201 C205 Ru2 72.15(13) . . ?
C200 C205 Ru2 126.31(17) . . ?
C201 C206 H20C 109.5 . . ?
C201 C206 H20D 109.5 . . ?
H20C C206 H20D 109.5 . . ?
C201 C206 H20E 109.5 . . ?
H20C C206 H20E 109.5 . . ?
H20D C206 H20E 109.5 . . ?
C202 C207 H20F 109.5 . . ?
C202 C207 H20G 109.5 . . ?
H20F C207 H20G 109.5 . . ?
C202 C207 H20H 109.5 . . ?
H20F C207 H20H 109.5 . . ?
H20G C207 H20H 109.5 . . ?
C203 C208 H20I 109.5 . . ?
C203 C208 H20J 109.5 . . ?
H20I C208 H20J 109.5 . . ?
C203 C208 H20K 109.5 . . ?
H20I C208 H20K 109.5 . . ?
H20J C208 H20K 109.5 . . ?
C204 C209 H20L 109.5 . . ?
C204 C209 H20M 109.5 . . ?
H20L C209 H20M 109.5 . . ?
C204 C209 H20N 109.5 . . ?
H20L C209 H20N 109.5 . . ?
H20M C209 H20N 109.5 . . ?
C205 C200 H20P 109.5 . . ?
C205 C200 H20Q 109.5 . . ?
H20P C200 H20Q 109.5 . . ?
C205 C200 H20R 109.5 . . ?
H20P C200 H20R 109.5 . . ?
H20Q C200 H20R 109.5 . . ?
####################################################################### 
# 
# 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_br899
_audit_block_doi                 10.5517/ccr2n5m
_database_code_depnum_ccdc_archive 'CCDC 687740'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/b810720c 2009
_audit_update_record             
;
2008-05-13 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;

_audit_creation_date             2007-11-27T09:38:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_sum            'C48 H35 N3 Os P2'
_chemical_formula_moiety         'C48 H35 N3 Os P2'
_chemical_formula_weight         905.93

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P_1_21/n_1
_symmetry_space_group_name_Hall  -p_2yn

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

_cell_length_a                   11.4883(9)
_cell_length_b                   17.556(2)
_cell_length_c                   19.604(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.126(2)
_cell_angle_gamma                90
_cell_volume                     3892.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8147
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      37.1

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1800
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.397
_exptl_crystal_description       prism
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .12
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            dark_red

_diffrn_measurement_device_type  
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS; Sheldrick, 1996
;
_exptl_absorpt_correction_T_min  .55
_exptl_absorpt_correction_T_max  .75

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_R_equivalents  .048
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_number            20385
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         37.52
_diffrn_reflns_theta_full        37.52
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_reflns_number_total             20385
_reflns_number_gt                13379
_reflns_threshold_expression     I>2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_structure_solution    xtal
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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)+(0.0241P)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_number_reflns         20385
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0585
_refine_ls_wR_factor_gt          0.0535
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_restrained_S_all      0.884
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.845
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.124

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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'
Os Os -1.2165 7.603 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Os Os 0.508921(6) 0.284129(4) 0.225558(3) 0.01642(2) Uani 1 1 d . . .
P1 P 0.48063(4) 0.16588(3) 0.17293(2) 0.01700(9) Uani 1 1 d . . .
C111 C 0.59370(16) 0.12635(11) 0.12784(9) 0.0198(4) Uani 1 1 d . . .
C112 C 0.57239(18) 0.05832(12) 0.09084(11) 0.0291(4) Uani 1 1 d . . .
H112 H 0.4978 0.0339 0.0876 0.035 Uiso 1 1 calc R . .
C113 C 0.6585(2) 0.02612(13) 0.05883(12) 0.0351(5) Uani 1 1 d . . .
H113 H 0.6432 -0.0205 0.0342 0.042 Uiso 1 1 calc R . .
C114 C 0.7671(2) 0.06182(14) 0.06264(11) 0.0343(5) Uani 1 1 d . . .
H114 H 0.8263 0.0399 0.0404 0.041 Uiso 1 1 calc R . .
C115 C 0.78894(19) 0.12911(13) 0.09873(12) 0.0341(5) Uani 1 1 d . . .
H115 H 0.8632 0.1538 0.1013 0.041 Uiso 1 1 calc R . .
C116 C 0.70241(17) 0.16105(12) 0.13155(10) 0.0252(4) Uani 1 1 d . . .
H116 H 0.7184 0.2072 0.1567 0.03 Uiso 1 1 calc R . .
C121 C 0.47274(16) 0.09379(11) 0.24083(9) 0.0213(4) Uani 1 1 d . . .
C122 C 0.39044(18) 0.10287(13) 0.28469(10) 0.0272(4) Uani 1 1 d . . .
H122 H 0.3416 0.1469 0.2806 0.033 Uiso 1 1 calc R . .
C123 C 0.3793(2) 0.04807(14) 0.33437(11) 0.0345(5) Uani 1 1 d . . .
H123 H 0.3207 0.0536 0.3627 0.041 Uiso 1 1 calc R . .
C124 C 0.4538(2) -0.01471(14) 0.34250(12) 0.0405(6) Uani 1 1 d . . .
H124 H 0.4459 -0.0525 0.3761 0.049 Uiso 1 1 calc R . .
C125 C 0.5394(2) -0.02216(13) 0.30171(12) 0.0378(6) Uani 1 1 d . . .
H125 H 0.5927 -0.064 0.3087 0.045 Uiso 1 1 calc R . .
C126 C 0.54838(19) 0.03093(12) 0.25055(11) 0.0288(4) Uani 1 1 d . . .
H126 H 0.6063 0.0245 0.2219 0.035 Uiso 1 1 calc R . .
C131 C 0.34659(15) 0.14677(11) 0.10932(9) 0.0189(3) Uani 1 1 d . . .
C132 C 0.24308(17) 0.11882(13) 0.12733(10) 0.0280(4) Uani 1 1 d . . .
H132 H 0.2413 0.1059 0.1742 0.034 Uiso 1 1 calc R . .
C133 C 0.14173(18) 0.10960(14) 0.07725(11) 0.0330(5) Uani 1 1 d . . .
H133 H 0.0714 0.0905 0.0902 0.04 Uiso 1 1 calc R . .
C134 C 0.14281(18) 0.12802(13) 0.00908(11) 0.0296(5) Uani 1 1 d . . .
H134 H 0.0732 0.1223 -0.0248 0.036 Uiso 1 1 calc R . .
C135 C 0.24577(17) 0.15486(12) -0.00986(10) 0.0250(4) Uani 1 1 d . . .
H135 H 0.2471 0.1668 -0.057 0.03 Uiso 1 1 calc R . .
C136 C 0.34727(16) 0.16449(11) 0.03967(9) 0.0211(4) Uani 1 1 d . . .
H136 H 0.4175 0.1832 0.0262 0.025 Uiso 1 1 calc R . .
P2 P 0.47580(4) 0.36103(3) 0.12791(2) 0.01790(9) Uani 1 1 d . . .
C211 C 0.56888(17) 0.34515(11) 0.06246(10) 0.0223(4) Uani 1 1 d . . .
C212 C 0.69081(18) 0.34019(12) 0.08448(11) 0.0286(4) Uani 1 1 d . . .
H212 H 0.7227 0.345 0.1324 0.034 Uiso 1 1 calc R . .
C213 C 0.7665(2) 0.32832(14) 0.03739(13) 0.0383(6) Uani 1 1 d . . .
H213 H 0.8495 0.3258 0.0532 0.046 Uiso 1 1 calc R . .
C214 C 0.7213(2) 0.32028(15) -0.03199(14) 0.0428(6) Uani 1 1 d . . .
H214 H 0.7729 0.312 -0.0642 0.051 Uiso 1 1 calc R . .
C215 C 0.6013(2) 0.32421(15) -0.05465(13) 0.0421(6) Uani 1 1 d . . .
H215 H 0.5704 0.3183 -0.1026 0.051 Uiso 1 1 calc R . .
C216 C 0.5241(2) 0.33686(13) -0.00795(11) 0.0308(5) Uani 1 1 d . . .
H216 H 0.4413 0.3398 -0.0242 0.037 Uiso 1 1 calc R . .
C221 C 0.51217(16) 0.45929(11) 0.15637(10) 0.0228(4) Uani 1 1 d . . .
C222 C 0.44842(19) 0.49173(12) 0.20382(11) 0.0293(4) Uani 1 1 d . . .
H222 H 0.3842 0.4645 0.2168 0.035 Uiso 1 1 calc R . .
C223 C 0.4778(2) 0.56272(14) 0.23195(12) 0.0402(6) Uani 1 1 d . . .
H223 H 0.4337 0.5842 0.2639 0.048 Uiso 1 1 calc R . .
C224 C 0.5717(2) 0.60277(14) 0.21358(14) 0.0449(6) Uani 1 1 d . . .
H224 H 0.5938 0.6508 0.2342 0.054 Uiso 1 1 calc R . .
C225 C 0.6332(2) 0.57249(14) 0.16504(14) 0.0419(6) Uani 1 1 d . . .
H225 H 0.6962 0.6004 0.1515 0.05 Uiso 1 1 calc R . .
C226 C 0.60284(18) 0.50135(12) 0.13629(12) 0.0302(5) Uani 1 1 d . . .
H226 H 0.6445 0.4813 0.1025 0.036 Uiso 1 1 calc R . .
C231 C 0.32791(16) 0.37665(11) 0.07602(9) 0.0195(4) Uani 1 1 d . . .
C232 C 0.23658(16) 0.32425(11) 0.07468(9) 0.0207(4) Uani 1 1 d . . .
H232 H 0.2487 0.2801 0.1031 0.025 Uiso 1 1 calc R . .
C233 C 0.12781(17) 0.33597(12) 0.03211(10) 0.0257(4) Uani 1 1 d . . .
H233 H 0.0665 0.2994 0.031 0.031 Uiso 1 1 calc R . .
C234 C 0.10841(18) 0.40064(13) -0.00864(10) 0.0297(5) Uani 1 1 d . . .
H234 H 0.0342 0.4083 -0.038 0.036 Uiso 1 1 calc R . .
C235 C 0.19766(19) 0.45422(13) -0.00647(11) 0.0303(5) Uani 1 1 d . . .
H235 H 0.1841 0.499 -0.0339 0.036 Uiso 1 1 calc R . .
C236 C 0.30656(18) 0.44270(12) 0.03550(10) 0.0261(4) Uani 1 1 d . . .
H236 H 0.3671 0.4798 0.0368 0.031 Uiso 1 1 calc R . .
C1 C 0.34428(15) 0.29010(11) 0.23277(9) 0.0190(3) Uani 1 1 d . . .
C2 C 0.24456(17) 0.29706(12) 0.24728(10) 0.0237(4) Uani 1 1 d . . .
C3 C 0.14245(16) 0.31131(12) 0.27314(10) 0.0229(4) Uani 1 1 d . . .
C31 C 0.03194(16) 0.29138(12) 0.22862(10) 0.0244(4) Uani 1 1 d . . .
N31 N -0.05359(16) 0.27574(11) 0.19221(11) 0.0356(4) Uani 1 1 d . . .
C4 C 0.13837(17) 0.34306(14) 0.33750(11) 0.0306(5) Uani 1 1 d . . .
C41 C 0.2464(2) 0.36478(17) 0.38034(12) 0.0458(7) Uani 1 1 d . . .
N41 N 0.3361(2) 0.38034(18) 0.41247(12) 0.0722(9) Uani 1 1 d . . .
C42 C 0.0296(2) 0.35307(15) 0.36241(12) 0.0371(5) Uani 1 1 d . . .
N42 N -0.05831(19) 0.35957(15) 0.38094(12) 0.0545(6) Uani 1 1 d . . .
C101 C 0.5570(2) 0.27864(15) 0.34091(11) 0.0378(6) Uani 1 1 d . . .
H101 H 0.5037 0.2589 0.3685 0.045 Uiso 1 1 calc R . .
C102 C 0.6405(2) 0.23607(14) 0.31318(13) 0.0443(7) Uani 1 1 d . . .
H102 H 0.6528 0.1827 0.318 0.053 Uiso 1 1 calc R . .
C103 C 0.70382(18) 0.28700(17) 0.27646(12) 0.0440(7) Uani 1 1 d . . .
H103 H 0.7665 0.2742 0.2528 0.053 Uiso 1 1 calc R . .
C104 C 0.6556(2) 0.35976(15) 0.28202(11) 0.0375(6) Uani 1 1 d . . .
H104 H 0.6805 0.4051 0.2623 0.045 Uiso 1 1 calc R . .
C105 C 0.56452(18) 0.35498(13) 0.32141(10) 0.0300(5) Uani 1 1 d . . .
H105 H 0.5171 0.3959 0.3327 0.036 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
Os C1 1.9242(18) . ?
Os C101 2.234(2) . ?
Os C102 2.244(2) . ?
Os C105 2.2504(19) . ?
Os C104 2.274(2) . ?
Os C103 2.286(2) . ?
Os P1 2.3157(5) . ?
Os P2 2.3186(5) . ?
P1 C111 1.8314(18) . ?
P1 C131 1.8339(17) . ?
P1 C121 1.8505(19) . ?
C111 C116 1.380(3) . ?
C111 C112 1.396(3) . ?
C112 C113 1.382(3) . ?
C112 H112 0.95 . ?
C113 C114 1.387(3) . ?
C113 H113 0.95 . ?
C114 C115 1.377(3) . ?
C114 H114 0.95 . ?
C115 C116 1.393(3) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C121 C122 1.394(3) . ?
C121 C126 1.397(3) . ?
C122 C123 1.391(3) . ?
C122 H122 0.95 . ?
C123 C124 1.388(4) . ?
C123 H123 0.95 . ?
C124 C125 1.379(4) . ?
C124 H124 0.95 . ?
C125 C126 1.386(3) . ?
C125 H125 0.95 . ?
C126 H126 0.95 . ?
C131 C132 1.388(3) . ?
C131 C136 1.402(2) . ?
C132 C133 1.394(3) . ?
C132 H132 0.95 . ?
C133 C134 1.377(3) . ?
C133 H133 0.95 . ?
C134 C135 1.383(3) . ?
C134 H134 0.95 . ?
C135 C136 1.390(2) . ?
C135 H135 0.95 . ?
C136 H136 0.95 . ?
P2 C211 1.8302(19) . ?
P2 C221 1.839(2) . ?
P2 C231 1.8409(18) . ?
C211 C216 1.393(3) . ?
C211 C212 1.394(3) . ?
C212 C213 1.391(3) . ?
C212 H212 0.95 . ?
C213 C214 1.375(3) . ?
C213 H213 0.95 . ?
C214 C215 1.374(4) . ?
C214 H214 0.95 . ?
C215 C216 1.400(3) . ?
C215 H215 0.95 . ?
C216 H216 0.95 . ?
C221 C226 1.389(3) . ?
C221 C222 1.402(3) . ?
C222 C223 1.381(3) . ?
C222 H222 0.95 . ?
C223 C224 1.387(4) . ?
C223 H223 0.95 . ?
C224 C225 1.387(4) . ?
C224 H224 0.95 . ?
C225 C226 1.389(3) . ?
C225 H225 0.95 . ?
C226 H226 0.95 . ?
C231 C232 1.392(3) . ?
C231 C236 1.403(3) . ?
C232 C233 1.391(3) . ?
C232 H232 0.95 . ?
C233 C234 1.384(3) . ?
C233 H233 0.95 . ?
C234 C235 1.387(3) . ?
C234 H234 0.95 . ?
C235 C236 1.386(3) . ?
C235 H235 0.95 . ?
C236 H236 0.95 . ?
C1 C2 1.234(3) . ?
C2 C3 1.380(3) . ?
C3 C4 1.388(3) . ?
C3 C31 1.451(3) . ?
C31 N31 1.142(3) . ?
C4 C41 1.423(3) . ?
C4 C42 1.431(3) . ?
C41 N41 1.142(3) . ?
C42 N42 1.137(3) . ?
C101 C102 1.399(4) . ?
C101 C105 1.401(3) . ?
C101 H101 0.95 . ?
C102 C103 1.425(4) . ?
C102 H102 0.95 . ?
C103 C104 1.404(3) . ?
C103 H103 0.95 . ?
C104 C105 1.408(3) . ?
C104 H104 0.95 . ?
C105 H105 0.95 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Os C101 89.95(8) . . ?
C1 Os C102 120.19(10) . . ?
C101 Os C102 36.42(9) . . ?
C1 Os C105 92.69(8) . . ?
C101 Os C105 36.40(8) . . ?
C102 Os C105 60.95(9) . . ?
C1 Os C104 125.89(9) . . ?
C101 Os C104 60.16(8) . . ?
C102 Os C104 60.34(9) . . ?
C105 Os C104 36.26(8) . . ?
C1 Os C103 150.08(8) . . ?
C101 Os C103 60.68(9) . . ?
C102 Os C103 36.66(10) . . ?
C105 Os C103 60.72(8) . . ?
C104 Os C103 35.87(9) . . ?
C1 Os P1 91.08(6) . . ?
C101 Os P1 113.75(7) . . ?
C102 Os P1 91.54(6) . . ?
C105 Os P1 149.84(6) . . ?
C104 Os P1 140.73(7) . . ?
C103 Os P1 105.32(7) . . ?
C1 Os P2 90.47(5) . . ?
C101 Os P2 146.77(7) . . ?
C102 Os P2 147.33(8) . . ?
C105 Os P2 110.42(6) . . ?
C104 Os P2 93.55(6) . . ?
C103 Os P2 110.71(7) . . ?
P1 Os P2 99.458(18) . . ?
C111 P1 C131 100.64(8) . . ?
C111 P1 C121 102.52(9) . . ?
C131 P1 C121 102.86(8) . . ?
C111 P1 Os 119.92(6) . . ?
C131 P1 Os 120.15(6) . . ?
C121 P1 Os 108.26(6) . . ?
C116 C111 C112 118.64(17) . . ?
C116 C111 P1 121.30(15) . . ?
C112 C111 P1 120.02(15) . . ?
C113 C112 C111 120.8(2) . . ?
C113 C112 H112 119.6 . . ?
C111 C112 H112 119.6 . . ?
C112 C113 C114 120.0(2) . . ?
C112 C113 H113 120 . . ?
C114 C113 H113 120 . . ?
C115 C114 C113 119.7(2) . . ?
C115 C114 H114 120.1 . . ?
C113 C114 H114 120.1 . . ?
C114 C115 C116 120.2(2) . . ?
C114 C115 H115 119.9 . . ?
C116 C115 H115 119.9 . . ?
C111 C116 C115 120.71(19) . . ?
C111 C116 H116 119.6 . . ?
C115 C116 H116 119.6 . . ?
C122 C121 C126 118.64(19) . . ?
C122 C121 P1 119.32(15) . . ?
C126 C121 P1 122.04(16) . . ?
C123 C122 C121 120.6(2) . . ?
C123 C122 H122 119.7 . . ?
C121 C122 H122 119.7 . . ?
C124 C123 C122 119.9(2) . . ?
C124 C123 H123 120 . . ?
C122 C123 H123 120 . . ?
C125 C124 C123 119.8(2) . . ?
C125 C124 H124 120.1 . . ?
C123 C124 H124 120.1 . . ?
C124 C125 C126 120.5(2) . . ?
C124 C125 H125 119.8 . . ?
C126 C125 H125 119.8 . . ?
C125 C126 C121 120.4(2) . . ?
C125 C126 H126 119.8 . . ?
C121 C126 H126 119.8 . . ?
C132 C131 C136 118.54(17) . . ?
C132 C131 P1 123.11(14) . . ?
C136 C131 P1 118.29(14) . . ?
C131 C132 C133 120.58(19) . . ?
C131 C132 H132 119.7 . . ?
C133 C132 H132 119.7 . . ?
C134 C133 C132 120.5(2) . . ?
C134 C133 H133 119.8 . . ?
C132 C133 H133 119.8 . . ?
C133 C134 C135 119.64(18) . . ?
C133 C134 H134 120.2 . . ?
C135 C134 H134 120.2 . . ?
C134 C135 C136 120.38(18) . . ?
C134 C135 H135 119.8 . . ?
C136 C135 H135 119.8 . . ?
C135 C136 C131 120.38(18) . . ?
C135 C136 H136 119.8 . . ?
C131 C136 H136 119.8 . . ?
C211 P2 C221 103.06(9) . . ?
C211 P2 C231 103.39(9) . . ?
C221 P2 C231 99.57(9) . . ?
C211 P2 Os 117.31(6) . . ?
C221 P2 Os 107.47(6) . . ?
C231 P2 Os 122.99(6) . . ?
C216 C211 C212 118.41(18) . . ?
C216 C211 P2 123.44(15) . . ?
C212 C211 P2 118.14(15) . . ?
C213 C212 C211 121.0(2) . . ?
C213 C212 H212 119.5 . . ?
C211 C212 H212 119.5 . . ?
C214 C213 C212 120.0(2) . . ?
C214 C213 H213 120 . . ?
C212 C213 H213 120 . . ?
C215 C214 C213 119.9(2) . . ?
C215 C214 H214 120.1 . . ?
C213 C214 H214 120.1 . . ?
C214 C215 C216 120.8(2) . . ?
C214 C215 H215 119.6 . . ?
C216 C215 H215 119.6 . . ?
C211 C216 C215 119.9(2) . . ?
C211 C216 H216 120 . . ?
C215 C216 H216 120 . . ?
C226 C221 C222 118.52(19) . . ?
C226 C221 P2 123.68(16) . . ?
C222 C221 P2 117.72(15) . . ?
C223 C222 C221 120.8(2) . . ?
C223 C222 H222 119.6 . . ?
C221 C222 H222 119.6 . . ?
C222 C223 C224 120.0(2) . . ?
C222 C223 H223 120 . . ?
C224 C223 H223 120 . . ?
C225 C224 C223 119.8(2) . . ?
C225 C224 H224 120.1 . . ?
C223 C224 H224 120.1 . . ?
C224 C225 C226 120.1(2) . . ?
C224 C225 H225 120 . . ?
C226 C225 H225 120 . . ?
C221 C226 C225 120.7(2) . . ?
C221 C226 H226 119.7 . . ?
C225 C226 H226 119.7 . . ?
C232 C231 C236 118.66(17) . . ?
C232 C231 P2 122.08(14) . . ?
C236 C231 P2 119.25(14) . . ?
C233 C232 C231 120.55(18) . . ?
C233 C232 H232 119.7 . . ?
C231 C232 H232 119.7 . . ?
C234 C233 C232 120.30(19) . . ?
C234 C233 H233 119.9 . . ?
C232 C233 H233 119.9 . . ?
C233 C234 C235 119.72(18) . . ?
C233 C234 H234 120.1 . . ?
C235 C234 H234 120.1 . . ?
C236 C235 C234 120.3(2) . . ?
C236 C235 H235 119.8 . . ?
C234 C235 H235 119.8 . . ?
C235 C236 C231 120.44(19) . . ?
C235 C236 H236 119.8 . . ?
C231 C236 H236 119.8 . . ?
C2 C1 Os 170.64(16) . . ?
C1 C2 C3 170.4(2) . . ?
C2 C3 C4 125.01(18) . . ?
C2 C3 C31 116.45(18) . . ?
C4 C3 C31 118.54(17) . . ?
N31 C31 C3 178.3(2) . . ?
C3 C4 C41 118.61(18) . . ?
C3 C4 C42 122.07(19) . . ?
C41 C4 C42 119.3(2) . . ?
N41 C41 C4 176.6(3) . . ?
N42 C42 C4 178.1(3) . . ?
C102 C101 C105 109.0(2) . . ?
C102 C101 Os 72.18(13) . . ?
C105 C101 Os 72.46(11) . . ?
C102 C101 H101 125.5 . . ?
C105 C101 H101 125.5 . . ?
Os C101 H101 121.5 . . ?
C101 C102 C103 107.9(2) . . ?
C101 C102 Os 71.40(12) . . ?
C103 C102 Os 73.29(13) . . ?
C101 C102 H102 126.1 . . ?
C103 C102 H102 126.1 . . ?
Os C102 H102 121 . . ?
C104 C103 C102 106.7(2) . . ?
C104 C103 Os 71.60(12) . . ?
C102 C103 Os 70.05(12) . . ?
C104 C103 H103 126.6 . . ?
C102 C103 H103 126.6 . . ?
Os C103 H103 123.4 . . ?
C103 C104 C105 109.3(2) . . ?
C103 C104 Os 72.53(12) . . ?
C105 C104 Os 70.95(11) . . ?
C103 C104 H104 125.4 . . ?
C105 C104 H104 125.4 . . ?
Os C104 H104 122.8 . . ?
C101 C105 C104 107.1(2) . . ?
C101 C105 Os 71.15(12) . . ?
C104 C105 Os 72.79(12) . . ?
C101 C105 H105 126.4 . . ?
C104 C105 H105 126.4 . . ?
Os C105 H105 121.4 . . ?
