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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ukd837

_audit_creation_date             2013-06-17T16:00:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C70 H62 P4 Ru1'
_chemical_formula_sum            'C70 H62 P4 Ru1'
_chemical_formula_weight         1128.15

#==============================================================================

# CRYSTAL DATA

_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                   12.454(4)
_cell_length_b                   13.500(4)
_cell_length_c                   20.224(7)
_cell_angle_alpha                95.632(12)
_cell_angle_beta                 91.802(11)
_cell_angle_gamma                109.716(10)
_cell_volume                     3177.9(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    293(2)
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1172
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_type   none

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_number            41354
_diffrn_reflns_av_R_equivalents  0.1359
_diffrn_reflns_av_unetI/netI     0.2033
_diffrn_reflns_theta_min         1.01
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_full        26.56
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25

#==============================================================================

# STRUCTURE SOLUTION

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#==============================================================================

# REFINEMENT DATA

_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.
;
_reflns_number_total             12804
_reflns_number_gt                5458
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1715
_refine_ls_R_factor_gt           0.0773
_refine_ls_wR_factor_ref         0.197
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_restrained_S_all      0.881
_refine_ls_number_reflns         12804
_refine_ls_number_parameters     676
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0806P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.009
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
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'
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'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C1 0.7365(6) 0.2056(6) 0.1957(3) 0.0512(19) Uani d . 1 . . C
C2 0.6404(7) 0.2219(6) 0.2195(4) 0.061(2) Uani d . 1 . . C
H2 0.6324 0.2878 0.2184 0.073 Uiso calc R 1 . . H
C3 0.5550(7) 0.1411(8) 0.2451(4) 0.078(3) Uani d . 1 . . C
H3 0.491 0.1533 0.2615 0.094 Uiso calc R 1 . . H
C4 0.5667(8) 0.0422(8) 0.2458(5) 0.084(3) Uani d . 1 . . C
H4 0.511 -0.0124 0.263 0.101 Uiso calc R 1 . . H
C5 0.6628(9) 0.0261(7) 0.2205(5) 0.091(3) Uani d . 1 . . C
H5 0.6705 -0.04 0.221 0.109 Uiso calc R 1 . . H
C6 0.7470(7) 0.1051(6) 0.1947(4) 0.060(2) Uani d . 1 . . C
H6 0.8096 0.0922 0.177 0.072 Uiso calc R 1 . . H
C7 0.8952(6) 0.2407(5) 0.0971(3) 0.0455(18) Uani d . 1 . . C
C8 0.8238(7) 0.2017(6) 0.0375(4) 0.068(2) Uani d . 1 . . C
H8 0.7565 0.2166 0.0326 0.081 Uiso calc R 1 . . H
C9 0.8536(8) 0.1419(7) -0.0133(4) 0.075(3) Uani d . 1 . . C
H9 0.8074 0.1172 -0.0526 0.09 Uiso calc R 1 . . H
C10 0.9534(8) 0.1193(6) -0.0047(4) 0.072(3) Uani d . 1 . . C
H10 0.9739 0.0789 -0.0386 0.086 Uiso calc R 1 . . H
C11 1.0222(7) 0.1554(6) 0.0528(4) 0.063(2) Uani d . 1 . . C
H11 1.0881 0.1384 0.0582 0.075 Uiso calc R 1 . . H
C12 0.9938(6) 0.2169(6) 0.1026(4) 0.054(2) Uani d . 1 . . C
H12 1.0424 0.243 0.141 0.064 Uiso calc R 1 . . H
C13 0.7668(6) 0.3803(5) 0.1233(3) 0.0493(19) Uani d . 1 . . C
H13A 0.6975 0.3262 0.1029 0.059 Uiso calc R 1 . . H
H13B 0.7443 0.4258 0.156 0.059 Uiso calc R 1 . . H
C14 0.8271(6) 0.4457(5) 0.0701(3) 0.0512(19) Uani d . 1 . . C
H14A 0.7899 0.4965 0.0622 0.061 Uiso calc R 1 . . H
H14B 0.8177 0.3992 0.029 0.061 Uiso calc R 1 . . H
C15 0.9546(6) 0.5056(5) 0.0865(3) 0.0477(18) Uani d . 1 . . C
H15A 0.9808 0.559 0.0562 0.057 Uiso calc R 1 . . H
H15B 0.9956 0.4564 0.0788 0.057 Uiso calc R 1 . . H
C16 1.1283(6) 0.6694(6) 0.1615(3) 0.0471(18) Uani d . 1 . . C
C17 1.2081(6) 0.6454(6) 0.1226(3) 0.0485(18) Uani d . 1 . . C
H17 1.1896 0.5776 0.1002 0.058 Uiso calc R 1 . . H
C18 1.3151(7) 0.7201(8) 0.1164(4) 0.070(2) Uani d . 1 . . C
H18 1.3666 0.7028 0.0892 0.084 Uiso calc R 1 . . H
C19 1.3442(8) 0.8204(8) 0.1509(5) 0.083(3) Uani d . 1 . . C
H19 1.4168 0.8694 0.1481 0.1 Uiso calc R 1 . . H
C20 1.2680(7) 0.8482(6) 0.1887(5) 0.068(2) Uani d . 1 . . C
H20 1.2885 0.916 0.2114 0.082 Uiso calc R 1 . . H
C21 1.1609(7) 0.7758(6) 0.1933(4) 0.060(2) Uani d . 1 . . C
H21 1.1084 0.7964 0.2177 0.072 Uiso calc R 1 . . H
C22 0.8969(5) 0.6515(5) 0.1739(3) 0.0427(17) Uani d . 1 . . C
C23 0.8963(7) 0.7138(6) 0.1224(4) 0.067(2) Uani d . 1 . . C
H23 0.9473 0.7188 0.0892 0.08 Uiso calc R 1 . . H
C24 0.8184(8) 0.7686(7) 0.1210(5) 0.078(3) Uani d . 1 . . C
H24 0.8164 0.808 0.0861 0.093 Uiso calc R 1 . . H
C25 0.7470(9) 0.7645(7) 0.1698(5) 0.086(3) Uani d . 1 . . C
H25 0.6981 0.8035 0.1688 0.104 Uiso calc R 1 . . H
C26 0.7442(7) 0.7038(7) 0.2217(5) 0.080(3) Uani d . 1 . . C
H26 0.6927 0.6996 0.2545 0.096 Uiso calc R 1 . . H
C27 0.8222(6) 0.6488(6) 0.2228(4) 0.056(2) Uani d . 1 . . C
H27 0.8232 0.6093 0.2579 0.067 Uiso calc R 1 . . H
C28 1.2256(6) 0.6533(5) 0.3497(3) 0.0454(18) Uani d . 1 . . C
C29 1.2995(7) 0.6551(6) 0.2985(4) 0.057(2) Uani d . 1 . . C
H29 1.2705 0.6148 0.2578 0.068 Uiso calc R 1 . . H
C30 1.4124(8) 0.7144(7) 0.3071(5) 0.076(3) Uani d . 1 . . C
H30 1.4597 0.7147 0.2723 0.091 Uiso calc R 1 . . H
C31 1.4569(8) 0.7741(7) 0.3672(6) 0.090(3) Uani d . 1 . . C
H31 1.5351 0.8113 0.3731 0.108 Uiso calc R 1 . . H
C32 1.3887(9) 0.7801(7) 0.4189(5) 0.085(3) Uani d . 1 . . C
H32 1.4184 0.8234 0.4586 0.102 Uiso calc R 1 . . H
C33 1.2734(7) 0.7185(6) 0.4089(4) 0.067(2) Uani d . 1 . . C
H33 1.226 0.7207 0.4432 0.08 Uiso calc R 1 . . H
C34 1.0094(6) 0.6776(6) 0.3608(3) 0.0476(18) Uani d . 1 . . C
C35 1.0631(8) 0.7826(7) 0.3477(4) 0.072(3) Uani d . 1 . . C
H35 1.1345 0.8013 0.3303 0.086 Uiso calc R 1 . . H
C36 1.0122(11) 0.8601(8) 0.3601(4) 0.088(3) Uani d . 1 . . C
H36 1.0481 0.9284 0.3492 0.105 Uiso calc R 1 . . H
C37 0.9087(10) 0.8346(9) 0.3884(5) 0.085(3) Uani d . 1 . . C
H37 0.8734 0.885 0.396 0.102 Uiso calc R 1 . . H
C38 0.8582(9) 0.7343(10) 0.4053(4) 0.093(3) Uani d . 1 . . C
H38 0.7899 0.7177 0.4262 0.112 Uiso calc R 1 . . H
C39 0.9083(7) 0.6559(7) 0.3914(4) 0.060(2) Uani d . 1 . . C
H39 0.8723 0.5883 0.4032 0.072 Uiso calc R 1 . . H
C40 1.0568(6) 0.5150(6) 0.4183(3) 0.053(2) Uani d . 1 . . C
H40A 1.0686 0.5702 0.4551 0.064 Uiso calc R 1 . . H
H40B 0.9789 0.4666 0.4182 0.064 Uiso calc R 1 . . H
C41 1.1369(7) 0.4556(6) 0.4304(4) 0.062(2) Uani d . 1 . . C
H41A 1.1073 0.4087 0.464 0.074 Uiso calc R 1 . . H
H41B 1.2106 0.5059 0.448 0.074 Uiso calc R 1 . . H
C42 1.1544(6) 0.3895(5) 0.3677(3) 0.0501(19) Uani d . 1 . . C
H42A 1.1865 0.338 0.3817 0.06 Uiso calc R 1 . . H
H42B 1.2103 0.4363 0.3421 0.06 Uiso calc R 1 . . H
C43 1.0726(7) 0.2137(6) 0.2708(3) 0.0491(18) Uani d . 1 . . C
C44 1.1787(7) 0.2360(6) 0.2472(3) 0.056(2) Uani d . 1 . . C
H44 1.2302 0.305 0.2548 0.067 Uiso calc R 1 . . H
C45 1.2110(10) 0.1604(10) 0.2131(5) 0.088(3) Uani d . 1 . . C
H45 1.2835 0.1775 0.1972 0.105 Uiso calc R 1 . . H
C46 1.1350(14) 0.0573(11) 0.2021(6) 0.116(5) Uani d . 1 . . C
H46 1.158 0.0053 0.1797 0.139 Uiso calc R 1 . . H
C47 1.0292(11) 0.0310(8) 0.2232(5) 0.097(3) Uani d . 1 . . C
H47 0.9771 -0.0374 0.2134 0.117 Uiso calc R 1 . . H
C48 0.9996(8) 0.1104(7) 0.2605(4) 0.077(3) Uani d . 1 . . C
H48 0.9288 0.0926 0.2787 0.092 Uiso calc R 1 . . H
C49 0.9269(6) 0.2393(6) 0.3698(3) 0.0502(19) Uani d . 1 . . C
C50 0.8120(6) 0.2200(6) 0.3636(4) 0.053(2) Uani d . 1 . . C
H50 0.7827 0.2531 0.333 0.064 Uiso calc R 1 . . H
C51 0.7387(8) 0.1515(7) 0.4024(4) 0.073(2) Uani d . 1 . . C
H51 0.6601 0.1358 0.3964 0.087 Uiso calc R 1 . . H
C52 0.7829(9) 0.1067(7) 0.4501(4) 0.079(3) Uani d . 1 . . C
H52 0.7333 0.0629 0.477 0.095 Uiso calc R 1 . . H
C53 0.8989(9) 0.1253(7) 0.4590(4) 0.082(3) Uani d . 1 . . C
H53 0.9281 0.0942 0.4908 0.098 Uiso calc R 1 . . H
C54 0.9698(7) 0.1923(7) 0.4182(4) 0.073(3) Uani d . 1 . . C
H54 1.0483 0.2064 0.4232 0.088 Uiso calc R 1 . . H
C55 1.1261(6) 0.4388(5) 0.2012(3) 0.0408(17) Uani d . 1 . . C
C56 1.2074(6) 0.4351(6) 0.1712(3) 0.0471(18) Uani d . 1 . . C
C57 1.3030(6) 0.4290(6) 0.1346(4) 0.055(2) Uani d . 1 . . C
C58 1.4107(8) 0.4607(8) 0.1631(5) 0.087(3) Uani d . 1 . . C
H58 1.4241 0.4901 0.2075 0.105 Uiso calc R 1 . . H
C59 1.5016(8) 0.4509(9) 0.1287(6) 0.102(3) Uani d . 1 . . C
H59 1.5734 0.4687 0.1508 0.122 Uiso calc R 1 . . H
C60 1.4867(9) 0.4169(9) 0.0655(6) 0.097(3) Uani d . 1 . . C
H60 1.5481 0.4112 0.0423 0.116 Uiso calc R 1 . . H
C61 1.3837(9) 0.3900(8) 0.0339(5) 0.091(3) Uani d . 1 . . C
H61 1.3743 0.3684 -0.0116 0.109 Uiso calc R 1 . . H
C62 1.2912(7) 0.3939(7) 0.0678(4) 0.071(2) Uani d . 1 . . C
H62 1.2195 0.3726 0.0452 0.085 Uiso calc R 1 . . H
C63 0.8388(6) 0.4385(5) 0.2925(3) 0.0424(17) Uani d . 1 . . C
C64 0.7524(6) 0.4329(6) 0.3206(3) 0.0498(19) Uani d . 1 . . C
C65 0.6526(6) 0.4272(5) 0.3563(4) 0.0499(19) Uani d . 1 . . C
C66 0.5684(7) 0.4640(7) 0.3289(4) 0.079(3) Uani d . 1 . . C
H66 0.5776 0.4909 0.288 0.095 Uiso calc R 1 . . H
C67 0.4723(7) 0.4598(8) 0.3631(5) 0.093(3) Uani d . 1 . . C
H67 0.4178 0.4842 0.3449 0.112 Uiso calc R 1 . . H
C68 0.4562(7) 0.4201(8) 0.4235(5) 0.084(3) Uani d . 1 . . C
H68 0.3917 0.4179 0.4461 0.101 Uiso calc R 1 . . H
C69 0.5369(8) 0.3837(8) 0.4501(4) 0.084(3) Uani d . 1 . . C
H69 0.5274 0.3574 0.4911 0.101 Uiso calc R 1 . . H
C70 0.6326(7) 0.3862(7) 0.4158(4) 0.068(2) Uani d . 1 . . C
H70 0.6849 0.3591 0.434 0.082 Uiso calc R 1 . . H
P1 0.85242(15) 0.31554(14) 0.16679(9) 0.0428(5) Uani d . 1 . . P
P2 0.99084(15) 0.57105(14) 0.17307(9) 0.0418(5) Uani d . 1 . . P
P3 1.07314(16) 0.57589(14) 0.34008(9) 0.0422(5) Uani d . 1 . . P
P4 1.02592(16) 0.31882(15) 0.31278(9) 0.0446(5) Uani d . 1 . . P
Ru1 0.98457(5) 0.44352(4) 0.24774(3) 0.03698(18) Uani d . 1 . . Ru



#==============================================================================

# 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.380(10) ?
C1 C6 . 1.404(9) ?
C1 P1 . 1.846(7) ?
C2 C3 . 1.397(10) ?
C2 H2 . 0.93 ?
C3 C4 . 1.393(12) ?
C3 H3 . 0.93 ?
C4 C5 . 1.391(12) ?
C4 H4 . 0.93 ?
C5 C6 . 1.378(11) ?
C5 H5 . 0.93 ?
C6 H6 . 0.93 ?
C7 C12 . 1.374(9) ?
C7 C8 . 1.418(9) ?
C7 P1 . 1.851(7) ?
C8 C9 . 1.381(10) ?
C8 H8 . 0.93 ?
C9 C10 . 1.386(11) ?
C9 H9 . 0.93 ?
C10 C11 . 1.367(10) ?
C10 H10 . 0.93 ?
C11 C12 . 1.372(9) ?
C11 H11 . 0.93 ?
C12 H12 . 0.93 ?
C13 C14 . 1.514(9) ?
C13 P1 . 1.843(6) ?
C13 H13A . 0.97 ?
C13 H13B . 0.97 ?
C14 C15 . 1.528(9) ?
C14 H14A . 0.97 ?
C14 H14B . 0.97 ?
C15 P2 . 1.851(6) ?
C15 H15A . 0.97 ?
C15 H15B . 0.97 ?
C16 C17 . 1.388(9) ?
C16 C21 . 1.432(10) ?
C16 P2 . 1.817(7) ?
C17 C18 . 1.392(10) ?
C17 H17 . 0.93 ?
C18 C19 . 1.385(11) ?
C18 H18 . 0.93 ?
C19 C20 . 1.363(12) ?
C19 H19 . 0.93 ?
C20 C21 . 1.374(10) ?
C20 H20 . 0.93 ?
C21 H21 . 0.93 ?
C22 C27 . 1.374(9) ?
C22 C23 . 1.403(9) ?
C22 P2 . 1.845(6) ?
C23 C24 . 1.407(10) ?
C23 H23 . 0.93 ?
C24 C25 . 1.341(11) ?
C24 H24 . 0.93 ?
C25 C26 . 1.387(12) ?
C25 H25 . 0.93 ?
C26 C27 . 1.408(10) ?
C26 H26 . 0.93 ?
C27 H27 . 0.93 ?
C28 C33 . 1.400(9) ?
C28 C29 . 1.402(10) ?
C28 P3 . 1.826(7) ?
C29 C30 . 1.359(10) ?
C29 H29 . 0.93 ?
C30 C31 . 1.378(12) ?
C30 H30 . 0.93 ?
C31 C32 . 1.382(12) ?
C31 H31 . 0.93 ?
C32 C33 . 1.392(11) ?
C32 H32 . 0.93 ?
C33 H33 . 0.93 ?
C34 C39 . 1.375(10) ?
C34 C35 . 1.405(10) ?
C34 P3 . 1.825(7) ?
C35 C36 . 1.402(11) ?
C35 H35 . 0.93 ?
C36 C37 . 1.376(13) ?
C36 H36 . 0.93 ?
C37 C38 . 1.370(13) ?
C37 H37 . 0.93 ?
C38 C39 . 1.409(12) ?
C38 H38 . 0.93 ?
C39 H39 . 0.93 ?
C40 C41 . 1.504(9) ?
C40 P3 . 1.839(6) ?
C40 H40A . 0.97 ?
C40 H40B . 0.97 ?
C41 C42 . 1.543(9) ?
C41 H41A . 0.97 ?
C41 H41B . 0.97 ?
C42 P4 . 1.831(6) ?
C42 H42A . 0.97 ?
C42 H42B . 0.97 ?
C43 C44 . 1.365(10) ?
C43 C48 . 1.375(10) ?
C43 P4 . 1.850(7) ?
C44 C45 . 1.355(11) ?
C44 H44 . 0.93 ?
C45 C46 . 1.385(15) ?
C45 H45 . 0.93 ?
C46 C47 . 1.338(15) ?
C46 H46 . 0.93 ?
C47 C48 . 1.408(12) ?
C47 H47 . 0.93 ?
C48 H48 . 0.93 ?
C49 C50 . 1.364(9) ?
C49 C54 . 1.402(9) ?
C49 P4 . 1.855(7) ?
C50 C51 . 1.388(10) ?
C50 H50 . 0.93 ?
C51 C52 . 1.379(11) ?
C51 H51 . 0.93 ?
C52 C53 . 1.383(12) ?
C52 H52 . 0.93 ?
C53 C54 . 1.389(11) ?
C53 H53 . 0.93 ?
C54 H54 . 0.93 ?
C55 C56 . 1.208(9) ?
C55 Ru1 . 2.041(7) ?
C56 C57 . 1.444(10) ?
C57 C58 . 1.353(10) ?
C57 C62 . 1.373(10) ?
C58 C59 . 1.385(11) ?
C58 H58 . 0.93 ?
C59 C60 . 1.302(12) ?
C59 H59 . 0.93 ?
C60 C61 . 1.332(12) ?
C60 H60 . 0.93 ?
C61 C62 . 1.372(11) ?
C61 H61 . 0.93 ?
C62 H62 . 0.93 ?
C63 C64 . 1.217(9) ?
C63 Ru1 . 2.037(7) ?
C64 C65 . 1.440(10) ?
C65 C70 . 1.370(9) ?
C65 C66 . 1.422(9) ?
C66 C67 . 1.389(11) ?
C66 H66 . 0.93 ?
C67 C68 . 1.374(12) ?
C67 H67 . 0.93 ?
C68 C69 . 1.375(11) ?
C68 H68 . 0.93 ?
C69 C70 . 1.389(11) ?
C69 H69 . 0.93 ?
C70 H70 . 0.93 ?
P1 Ru1 . 2.394(2) ?
P2 Ru1 . 2.3826(19) ?
P3 Ru1 . 2.405(2) ?
P4 Ru1 . 2.4096(19) ?

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 C1 C6 119.7(7) . . ?
C2 C1 P1 120.5(6) . . ?
C6 C1 P1 119.8(6) . . ?
C1 C2 C3 121.1(8) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 119.2(9) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 119.1(9) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 122.0(9) . . ?
C4 C5 H5 119 . . ?
C6 C5 H5 119 . . ?
C5 C6 C1 118.8(8) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
C12 C7 C8 118.2(7) . . ?
C12 C7 P1 121.2(5) . . ?
C8 C7 P1 120.6(6) . . ?
C9 C8 C7 120.4(8) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 119.0(8) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 121.1(8) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.9(8) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 121.5(7) . . ?
C7 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C14 C13 P1 114.7(5) . . ?
C14 C13 H13A 108.6 . . ?
P1 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
P1 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 C15 114.9(5) . . ?
C13 C14 H14A 108.5 . . ?
C15 C14 H14A 108.5 . . ?
C13 C14 H14B 108.5 . . ?
C15 C14 H14B 108.6 . . ?
H14A C14 H14B 107.5 . . ?
C14 C15 P2 114.1(5) . . ?
C14 C15 H15A 108.7 . . ?
P2 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
P2 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C17 C16 C21 116.4(7) . . ?
C17 C16 P2 122.1(6) . . ?
C21 C16 P2 121.4(6) . . ?
C18 C17 C16 121.7(7) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 119.4(8) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 121.0(9) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 119.8(8) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C16 121.6(8) . . ?
C20 C21 H21 119.2 . . ?
C16 C21 H21 119.2 . . ?
C27 C22 C23 118.1(6) . . ?
C27 C22 P2 121.5(5) . . ?
C23 C22 P2 120.4(6) . . ?
C22 C23 C24 119.8(8) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 120.5(8) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 121.8(8) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C27 117.6(8) . . ?
C25 C26 H26 121.2 . . ?
C27 C26 H26 121.2 . . ?
C22 C27 C26 122.2(7) . . ?
C22 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C33 C28 C29 116.5(7) . . ?
C33 C28 P3 120.4(6) . . ?
C29 C28 P3 123.0(5) . . ?
C30 C29 C28 121.5(7) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C31 120.0(9) . . ?
C29 C30 H30 120 . . ?
C31 C30 H30 120 . . ?
C30 C31 C32 121.9(9) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C33 C32 C31 116.9(9) . . ?
C33 C32 H32 121.6 . . ?
C31 C32 H32 121.6 . . ?
C32 C33 C28 123.1(8) . . ?
C32 C33 H33 118.5 . . ?
C28 C33 H33 118.4 . . ?
C39 C34 C35 116.7(7) . . ?
C39 C34 P3 121.8(6) . . ?
C35 C34 P3 121.4(6) . . ?
C34 C35 C36 122.0(9) . . ?
C34 C35 H35 119 . . ?
C36 C35 H35 119 . . ?
C37 C36 C35 119.6(10) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 119.3(10) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C37 C38 C39 121.0(10) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C34 C39 C38 121.2(9) . . ?
C34 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C41 C40 P3 114.9(5) . . ?
C41 C40 H40A 108.5 . . ?
P3 C40 H40A 108.6 . . ?
C41 C40 H40B 108.6 . . ?
P3 C40 H40B 108.6 . . ?
H40A C40 H40B 107.5 . . ?
C40 C41 C42 113.9(6) . . ?
C40 C41 H41A 108.8 . . ?
C42 C41 H41A 108.8 . . ?
C40 C41 H41B 108.8 . . ?
C42 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
C41 C42 P4 115.8(5) . . ?
C41 C42 H42A 108.3 . . ?
P4 C42 H42A 108.3 . . ?
C41 C42 H42B 108.3 . . ?
P4 C42 H42B 108.3 . . ?
H42A C42 H42B 107.4 . . ?
C44 C43 C48 117.7(7) . . ?
C44 C43 P4 121.6(6) . . ?
C48 C43 P4 120.7(7) . . ?
C45 C44 C43 121.8(9) . . ?
C45 C44 H44 119.1 . . ?
C43 C44 H44 119.1 . . ?
C44 C45 C46 119.4(10) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C47 C46 C45 121.5(12) . . ?
C47 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
C46 C47 C48 117.7(11) . . ?
C46 C47 H47 121.2 . . ?
C48 C47 H47 121.1 . . ?
C43 C48 C47 121.7(10) . . ?
C43 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
C50 C49 C54 118.7(7) . . ?
C50 C49 P4 121.8(5) . . ?
C54 C49 P4 119.4(6) . . ?
C49 C50 C51 120.6(7) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C50 C51 C52 119.7(8) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C51 C52 C53 121.8(9) . . ?
C51 C52 H52 119.1 . . ?
C53 C52 H52 119.1 . . ?
C54 C53 C52 117.1(8) . . ?
C54 C53 H53 121.4 . . ?
C52 C53 H53 121.4 . . ?
C53 C54 C49 122.1(8) . . ?
C53 C54 H54 119 . . ?
C49 C54 H54 119 . . ?
C56 C55 Ru1 177.4(6) . . ?
C55 C56 C57 178.9(8) . . ?
C58 C57 C62 115.5(7) . . ?
C58 C57 C56 122.4(7) . . ?
C62 C57 C56 122.0(7) . . ?
C57 C58 C59 122.4(9) . . ?
C57 C58 H58 118.8 . . ?
C59 C58 H58 118.8 . . ?
C60 C59 C58 120.0(10) . . ?
C60 C59 H59 120 . . ?
C58 C59 H59 120 . . ?
C59 C60 C61 120.1(10) . . ?
C59 C60 H60 120 . . ?
C61 C60 H60 120 . . ?
C60 C61 C62 120.8(9) . . ?
C60 C61 H61 119.6 . . ?
C62 C61 H61 119.6 . . ?
C61 C62 C57 121.0(8) . . ?
C61 C62 H62 119.5 . . ?
C57 C62 H62 119.5 . . ?
C64 C63 Ru1 177.7(6) . . ?
C63 C64 C65 177.9(7) . . ?
C70 C65 C66 117.1(7) . . ?
C70 C65 C64 123.4(7) . . ?
C66 C65 C64 119.5(7) . . ?
C67 C66 C65 120.0(8) . . ?
C67 C66 H66 120 . . ?
C65 C66 H66 120 . . ?
C68 C67 C66 121.2(8) . . ?
C68 C67 H67 119.4 . . ?
C66 C67 H67 119.4 . . ?
C69 C68 C67 119.1(8) . . ?
C69 C68 H68 120.5 . . ?
C67 C68 H68 120.5 . . ?
C68 C69 C70 120.2(8) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 H69 119.9 . . ?
C65 C70 C69 122.3(8) . . ?
C65 C70 H70 118.8 . . ?
C69 C70 H70 118.8 . . ?
C13 P1 C1 99.8(3) . . ?
C13 P1 C7 102.4(3) . . ?
C1 P1 C7 99.1(3) . . ?
C13 P1 Ru1 109.0(2) . . ?
C1 P1 Ru1 118.9(2) . . ?
C7 P1 Ru1 124.0(2) . . ?
C16 P2 C22 101.3(3) . . ?
C16 P2 C15 99.0(3) . . ?
C22 P2 C15 98.7(3) . . ?
C16 P2 Ru1 118.5(2) . . ?
C22 P2 Ru1 124.8(2) . . ?
C15 P2 Ru1 110.2(2) . . ?
C28 P3 C34 101.8(3) . . ?
C28 P3 C40 100.0(3) . . ?
C34 P3 C40 99.7(3) . . ?
C28 P3 Ru1 123.9(2) . . ?
C34 P3 Ru1 117.6(2) . . ?
C40 P3 Ru1 110.1(2) . . ?
C42 P4 C43 99.0(3) . . ?
C42 P4 C49 102.7(3) . . ?
C43 P4 C49 99.0(3) . . ?
C42 P4 Ru1 108.5(2) . . ?
C43 P4 Ru1 119.3(2) . . ?
C49 P4 Ru1 124.6(2) . . ?
C55 Ru1 C63 176.5(3) . . ?
C55 Ru1 P2 82.17(18) . . ?
C63 Ru1 P2 99.72(19) . . ?
C55 Ru1 P1 94.51(18) . . ?
C63 Ru1 P1 82.65(18) . . ?
P2 Ru1 P1 86.81(7) . . ?
C55 Ru1 P3 100.12(18) . . ?
C63 Ru1 P3 82.80(18) . . ?
P2 Ru1 P3 93.49(7) . . ?
P1 Ru1 P3 165.28(7) . . ?
C55 Ru1 P4 83.18(18) . . ?
C63 Ru1 P4 95.04(19) . . ?
P2 Ru1 P4 165.14(7) . . ?
P1 Ru1 P4 96.77(7) . . ?
P3 Ru1 P4 86.69(7) . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.326 0.092 0.417 125 58 ' '
2 0.500 0.000 1.000 239 82 ' '
3 0.677 0.906 0.584 123 56 ' '

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 957014'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mb_ukd_catdppp_0m

_audit_creation_date             2013-06-20T18:13:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C80 H75 B1 Cl1 N1 P4 Ru1'
_chemical_formula_sum            'C80 H75 B Cl N P4 Ru'
_chemical_formula_weight         1321.62

#==============================================================================

# CRYSTAL DATA

_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                   12.620(5)
_cell_length_b                   13.935(5)
_cell_length_c                   19.343(5)
_cell_angle_alpha                92.440(5)
_cell_angle_beta                 96.936(5)
_cell_angle_gamma                94.388(5)
_cell_volume                     3362(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    293(2)
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1376
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_type   none

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_number            49741
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_av_unetI/netI     0.181
_diffrn_reflns_theta_min         1.06
_diffrn_reflns_theta_max         30.64
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26

#==============================================================================

# STRUCTURE SOLUTION

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#==============================================================================

# REFINEMENT DATA

_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.
;
_reflns_number_total             18227
_reflns_number_gt                7764
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1871
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1574
_refine_ls_goodness_of_fit_ref   0.92
_refine_ls_restrained_S_all      0.92
_refine_ls_number_reflns         18227
_refine_ls_number_parameters     794
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0569P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.43
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
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'
C C 0.0033 0.0016 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C1 -0.1093(4) 0.4031(3) 0.6463(2) 0.0423(11) Uani d . 1 . . C
C2 -0.0594(4) 0.4615(3) 0.6007(2) 0.0512(13) Uani d . 1 . . C
H2 0.0058 0.4467 0.5869 0.061 Uiso calc R 1 . . H
C3 -0.1079(5) 0.5421(4) 0.5762(3) 0.0641(16) Uani d . 1 . . C
H3 -0.075 0.5807 0.5456 0.077 Uiso calc R 1 . . H
C4 -0.2025(5) 0.5649(4) 0.5965(3) 0.0787(19) Uani d . 1 . . C
H4 -0.233 0.62 0.5809 0.094 Uiso calc R 1 . . H
C5 -0.2538(5) 0.5061(5) 0.6405(3) 0.0813(19) Uani d . 1 . . C
H5 -0.3197 0.5208 0.6532 0.098 Uiso calc R 1 . . H
C6 -0.2069(4) 0.4253(4) 0.6657(3) 0.0621(15) Uani d . 1 . . C
H6 -0.2411 0.3862 0.6954 0.074 Uiso calc R 1 . . H
C7 -0.1194(3) 0.2562(4) 0.7446(3) 0.0460(12) Uani d . 1 . . C
C8 -0.1831(4) 0.1693(4) 0.7435(3) 0.0755(18) Uani d . 1 . . C
H8 -0.1939 0.1286 0.7036 0.091 Uiso calc R 1 . . H
C9 -0.2306(6) 0.1437(5) 0.8026(5) 0.102(3) Uani d . 1 . . C
H9 -0.2733 0.0862 0.8017 0.123 Uiso calc R 1 . . H
C10 -0.2144(6) 0.2025(6) 0.8610(4) 0.095(3) Uani d . 1 . . C
H10 -0.2441 0.1838 0.9006 0.114 Uiso calc R 1 . . H
C11 -0.1546(5) 0.2895(5) 0.8628(3) 0.0771(18) Uani d . 1 . . C
H11 -0.1457 0.3307 0.9025 0.092 Uiso calc R 1 . . H
C12 -0.1081(4) 0.3143(4) 0.8046(3) 0.0586(14) Uani d . 1 . . C
H12 -0.0673 0.373 0.8059 0.07 Uiso calc R 1 . . H
C13 -0.1094(4) 0.2173(3) 0.5959(3) 0.0519(13) Uani d . 1 . . C
H13A -0.1863 0.2179 0.5953 0.062 Uiso calc R 1 . . H
H13B -0.0909 0.2488 0.5547 0.062 Uiso calc R 1 . . H
C14 -0.0846(4) 0.1113(3) 0.5874(3) 0.0618(15) Uani d . 1 . . C
H14A -0.1003 0.0785 0.6287 0.074 Uiso calc R 1 . . H
H14B -0.1313 0.0805 0.5479 0.074 Uiso calc R 1 . . H
C15 0.0311(4) 0.0999(3) 0.5766(2) 0.0496(13) Uani d . 1 . . C
H15A 0.0504 0.1417 0.5405 0.059 Uiso calc R 1 . . H
H15B 0.0372 0.034 0.5602 0.059 Uiso calc R 1 . . H
C16 0.0765(3) 0.0351(3) 0.7115(2) 0.0382(11) Uani d . 1 . . C
C17 0.0402(4) 0.0574(3) 0.7739(2) 0.0492(13) Uani d . 1 . . C
H17 0.0449 0.1216 0.7901 0.059 Uiso calc R 1 . . H
C18 -0.0032(4) -0.0124(4) 0.8138(3) 0.0649(16) Uani d . 1 . . C
H18 -0.0268 0.0049 0.856 0.078 Uiso calc R 1 . . H
C19 -0.0108(4) -0.1073(4) 0.7901(3) 0.0698(17) Uani d . 1 . . C
H19 -0.0386 -0.1549 0.8167 0.084 Uiso calc R 1 . . H
C20 0.0227(4) -0.1322(4) 0.7271(3) 0.0717(18) Uani d . 1 . . C
H20 0.0149 -0.1962 0.7103 0.086 Uiso calc R 1 . . H
C21 0.0675(4) -0.0622(3) 0.6891(3) 0.0620(15) Uani d . 1 . . C
H21 0.0924 -0.08 0.6475 0.074 Uiso calc R 1 . . H
C22 0.2427(3) 0.0717(3) 0.6268(2) 0.0373(11) Uani d . 1 . . C
C23 0.3034(4) 0.0134(3) 0.6698(3) 0.0440(12) Uani d . 1 . . C
H23 0.2891 0.0071 0.7155 0.053 Uiso calc R 1 . . H
C24 0.3844(4) -0.0351(3) 0.6462(3) 0.0570(14) Uani d . 1 . . C
H24 0.4248 -0.0729 0.676 0.068 Uiso calc R 1 . . H
C25 0.4052(4) -0.0273(4) 0.5782(3) 0.0635(16) Uani d . 1 . . C
H25 0.4585 -0.0609 0.5615 0.076 Uiso calc R 1 . . H
C26 0.3465(4) 0.0306(4) 0.5353(3) 0.0604(15) Uani d . 1 . . C
H26 0.3614 0.0366 0.4897 0.072 Uiso calc R 1 . . H
C27 0.2657(4) 0.0800(3) 0.5588(2) 0.0469(12) Uani d . 1 . . C
H27 0.2267 0.1187 0.529 0.056 Uiso calc R 1 . . H
C28 0.1981(3) 0.5689(3) 0.6802(2) 0.0350(10) Uani d . 1 . . C
C29 0.2057(4) 0.5559(3) 0.6102(2) 0.0462(12) Uani d . 1 . . C
H29 0.1949 0.4941 0.589 0.055 Uiso calc R 1 . . H
C30 0.2292(4) 0.6341(4) 0.5705(2) 0.0570(14) Uani d . 1 . . C
H30 0.2349 0.6242 0.5233 0.068 Uiso calc R 1 . . H
C31 0.2441(4) 0.7261(4) 0.6009(3) 0.0551(14) Uani d . 1 . . C
H31 0.2573 0.7786 0.5741 0.066 Uiso calc R 1 . . H
C32 0.2394(4) 0.7395(3) 0.6711(3) 0.0501(13) Uani d . 1 . . C
H32 0.2514 0.8013 0.6921 0.06 Uiso calc R 1 . . H
C33 0.2171(4) 0.6626(3) 0.7105(2) 0.0421(12) Uani d . 1 . . C
H33 0.2145 0.6729 0.7581 0.05 Uiso calc R 1 . . H
C34 0.0737(4) 0.5205(3) 0.7885(2) 0.0424(12) Uani d . 1 . . C
C35 -0.0051(4) 0.5770(3) 0.7598(3) 0.0454(12) Uani d . 1 . . C
H35 -0.0124 0.5865 0.7122 0.054 Uiso calc R 1 . . H
C36 -0.0733(4) 0.6195(4) 0.8017(3) 0.0630(15) Uani d . 1 . . C
H36 -0.1263 0.6559 0.7815 0.076 Uiso calc R 1 . . H
C37 -0.0631(5) 0.6081(4) 0.8715(3) 0.0752(18) Uani d . 1 . . C
H37 -0.1077 0.6376 0.8992 0.09 Uiso calc R 1 . . H
C38 0.0141(5) 0.5527(4) 0.9004(3) 0.0690(17) Uani d . 1 . . C
H38 0.0205 0.5438 0.948 0.083 Uiso calc R 1 . . H
C39 0.0826(4) 0.5095(3) 0.8602(3) 0.0572(14) Uani d . 1 . . C
H39 0.1349 0.4729 0.8812 0.069 Uiso calc R 1 . . H
C40 0.2875(4) 0.4848(3) 0.8036(2) 0.0454(12) Uani d . 1 . . C
H40A 0.28 0.541 0.8335 0.054 Uiso calc R 1 . . H
H40B 0.2867 0.4293 0.8321 0.054 Uiso calc R 1 . . H
C41 0.3945(4) 0.4969(3) 0.7767(3) 0.0598(15) Uani d . 1 . . C
H41A 0.45 0.4887 0.8148 0.072 Uiso calc R 1 . . H
H41B 0.4052 0.5623 0.7621 0.072 Uiso calc R 1 . . H
C42 0.4085(4) 0.4280(3) 0.7164(2) 0.0489(13) Uani d . 1 . . C
H42A 0.4847 0.4218 0.7169 0.059 Uiso calc R 1 . . H
H42B 0.3845 0.458 0.6736 0.059 Uiso calc R 1 . . H
C43 0.3956(3) 0.2533(3) 0.7922(2) 0.0338(10) Uani d . 1 . . C
C44 0.3412(4) 0.1731(3) 0.8164(2) 0.0418(11) Uani d . 1 . . C
H44 0.2787 0.1455 0.7902 0.05 Uiso calc R 1 . . H
C45 0.3780(4) 0.1337(3) 0.8783(2) 0.0519(13) Uani d . 1 . . C
H45 0.3409 0.08 0.8935 0.062 Uiso calc R 1 . . H
C46 0.4699(4) 0.1748(4) 0.9173(3) 0.0567(14) Uani d . 1 . . C
H46 0.4949 0.1491 0.9592 0.068 Uiso calc R 1 . . H
C47 0.5243(4) 0.2529(4) 0.8945(2) 0.0584(15) Uani d . 1 . . C
H47 0.586 0.2807 0.9214 0.07 Uiso calc R 1 . . H
C48 0.4894(4) 0.2915(3) 0.8323(2) 0.0464(12) Uani d . 1 . . C
H48 0.5289 0.3437 0.817 0.056 Uiso calc R 1 . . H
C49 0.4226(4) 0.2585(3) 0.6467(2) 0.0438(12) Uani d . 1 . . C
C50 0.4216(4) 0.3030(4) 0.5832(3) 0.0693(17) Uani d . 1 . . C
H50 0.3704 0.3456 0.5703 0.083 Uiso calc R 1 . . H
C51 0.4974(6) 0.2830(6) 0.5395(3) 0.103(3) Uani d . 1 . . C
H51 0.4984 0.3141 0.498 0.124 Uiso calc R 1 . . H
C52 0.5709(6) 0.2179(7) 0.5570(4) 0.105(3) Uani d . 1 . . C
H52 0.6204 0.2042 0.5268 0.126 Uiso calc R 1 . . H
C53 0.5718(4) 0.1731(5) 0.6183(4) 0.085(2) Uani d . 1 . . C
H53 0.6218 0.1288 0.6298 0.102 Uiso calc R 1 . . H
C54 0.4980(4) 0.1935(4) 0.6638(3) 0.0574(14) Uani d . 1 . . C
H54 0.4995 0.1633 0.7059 0.069 Uiso calc R 1 . . H
C55 0.1282(5) 0.2551(4) 0.9265(2) 0.0812(19) Uani d . 1 . . C
H55A 0.0935 0.3061 0.9471 0.122 Uiso calc R 1 . . H
H55B 0.199 0.253 0.9507 0.122 Uiso calc R 1 . . H
H55C 0.0877 0.1947 0.9299 0.122 Uiso calc R 1 . . H
C56 0.1351(4) 0.2724(3) 0.8537(3) 0.0474(12) Uani d . 1 . . C
C60 0.6059(4) 0.7946(3) 0.7788(2) 0.0409(11) Uani d . 1 . . C
C61 0.5363(4) 0.7475(4) 0.7255(3) 0.0535(13) Uani d . 1 . . C
H61 0.4765 0.7116 0.7373 0.064 Uiso calc R 1 . . H
C62 0.5498(5) 0.7503(4) 0.6557(3) 0.0640(15) Uani d . 1 . . C
H62 0.5006 0.7162 0.6221 0.077 Uiso calc R 1 . . H
C63 0.6358(5) 0.8035(4) 0.6363(3) 0.0695(17) Uani d . 1 . . C
H63 0.6467 0.8045 0.5896 0.083 Uiso calc R 1 . . H
C64 0.7056(5) 0.8552(5) 0.6864(3) 0.0778(19) Uani d . 1 . . C
H64 0.7627 0.8939 0.6737 0.093 Uiso calc R 1 . . H
C65 0.6912(4) 0.8501(4) 0.7564(3) 0.0631(15) Uani d . 1 . . C
H65 0.7403 0.885 0.7897 0.076 Uiso calc R 1 . . H
C66 0.4608(4) 0.7845(3) 0.8698(2) 0.0400(11) Uani d . 1 . . C
C67 0.4014(4) 0.8570(3) 0.8410(2) 0.0457(12) Uani d . 1 . . C
H67 0.436 0.9039 0.817 0.055 Uiso calc R 1 . . H
C68 0.2943(4) 0.8624(4) 0.8465(2) 0.0509(13) Uani d . 1 . . C
H68 0.2588 0.9124 0.8265 0.061 Uiso calc R 1 . . H
C69 0.2391(4) 0.7949(4) 0.8812(3) 0.0572(14) Uani d . 1 . . C
H69 0.1665 0.7978 0.8846 0.069 Uiso calc R 1 . . H
C70 0.2951(4) 0.7225(4) 0.9109(2) 0.0540(14) Uani d . 1 . . C
H70 0.2597 0.6762 0.9349 0.065 Uiso calc R 1 . . H
C71 0.4026(4) 0.7178(3) 0.9056(2) 0.0471(12) Uani d . 1 . . C
H71 0.4378 0.6683 0.9266 0.057 Uiso calc R 1 . . H
C72 0.6292(3) 0.6754(3) 0.8844(2) 0.0410(11) Uani d . 1 . . C
C73 0.6555(4) 0.6026(3) 0.8398(3) 0.0503(13) Uani d . 1 . . C
H73 0.6528 0.6134 0.7926 0.06 Uiso calc R 1 . . H
C74 0.6858(4) 0.5142(4) 0.8626(3) 0.0656(16) Uani d . 1 . . C
H74 0.7035 0.4681 0.8307 0.079 Uiso calc R 1 . . H
C75 0.6896(5) 0.4948(4) 0.9303(4) 0.0735(18) Uani d . 1 . . C
H75 0.7094 0.4354 0.9452 0.088 Uiso calc R 1 . . H
C76 0.6642(5) 0.5630(5) 0.9771(3) 0.0742(18) Uani d . 1 . . C
H76 0.665 0.5496 1.0239 0.089 Uiso calc R 1 . . H
C77 0.6371(4) 0.6525(4) 0.9546(3) 0.0577(14) Uani d . 1 . . C
H77 0.6236 0.6991 0.9876 0.069 Uiso calc R 1 . . H
C78 0.6649(4) 0.8651(3) 0.9103(2) 0.0385(11) Uani d . 1 . . C
C79 0.6280(4) 0.9471(3) 0.9397(2) 0.0468(12) Uani d . 1 . . C
H79 0.5551 0.9551 0.9321 0.056 Uiso calc R 1 . . H
C80 0.6949(4) 1.0176(4) 0.9800(2) 0.0543(13) Uani d . 1 . . C
H80 0.6659 1.0706 0.999 0.065 Uiso calc R 1 . . H
C81 0.8031(4) 1.0098(4) 0.9920(3) 0.0558(14) Uani d . 1 . . C
H81 0.8478 1.057 1.0189 0.067 Uiso calc R 1 . . H
C82 0.8438(4) 0.9314(4) 0.9635(3) 0.0536(14) Uani d . 1 . . C
H82 0.9171 0.9252 0.9705 0.064 Uiso calc R 1 . . H
C83 0.7753(4) 0.8605(4) 0.9238(2) 0.0497(13) Uani d . 1 . . C
H83 0.8051 0.8075 0.9054 0.06 Uiso calc R 1 . . H
N1 0.1393(3) 0.2806(2) 0.79572(19) 0.0348(9) Uani d . 1 . . N
P1 -0.04649(9) 0.29274(8) 0.67191(6) 0.0376(3) Uani d . 1 . . P
P2 0.12720(9) 0.12833(8) 0.65612(6) 0.0346(3) Uani d . 1 . . P
P3 0.17038(9) 0.46906(8) 0.73585(6) 0.0341(3) Uani d . 1 . . P
P4 0.34082(9) 0.30464(8) 0.71142(6) 0.0350(3) Uani d . 1 . . P
Cl1 0.15216(10) 0.31507(8) 0.57046(5) 0.0447(3) Uani d . 1 . . Cl
Ru1 0.14537(3) 0.29756(2) 0.693937(18) 0.03060(11) Uani d . 1 . . Ru
B1 0.5896(4) 0.7806(4) 0.8607(3) 0.0404(13) Uani d . 1 . . B



#==============================================================================

# 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 . 1.383(6) ?
C1 C2 . 1.398(6) ?
C1 P1 . 1.843(4) ?
C2 C3 . 1.393(6) ?
C2 H2 . 0.93 ?
C3 C4 . 1.357(7) ?
C3 H3 . 0.93 ?
C4 C5 . 1.388(7) ?
C4 H4 . 0.93 ?
C5 C6 . 1.390(7) ?
C5 H5 . 0.93 ?
C6 H6 . 0.93 ?
C7 C12 . 1.373(7) ?
C7 C8 . 1.398(7) ?
C7 P1 . 1.840(5) ?
C8 C9 . 1.400(8) ?
C8 H8 . 0.93 ?
C9 C10 . 1.352(9) ?
C9 H9 . 0.93 ?
C10 C11 . 1.375(8) ?
C10 H10 . 0.93 ?
C11 C12 . 1.376(7) ?
C11 H11 . 0.93 ?
C12 H12 . 0.93 ?
C13 C14 . 1.538(6) ?
C13 P1 . 1.832(5) ?
C13 H13A . 0.97 ?
C13 H13B . 0.97 ?
C14 C15 . 1.520(6) ?
C14 H14A . 0.97 ?
C14 H14B . 0.97 ?
C15 P2 . 1.849(4) ?
C15 H15A . 0.97 ?
C15 H15B . 0.97 ?
C16 C17 . 1.374(6) ?
C16 C21 . 1.399(6) ?
C16 P2 . 1.844(4) ?
C17 C18 . 1.387(6) ?
C17 H17 . 0.93 ?
C18 C19 . 1.374(7) ?
C18 H18 . 0.93 ?
C19 C20 . 1.376(7) ?
C19 H19 . 0.93 ?
C20 C21 . 1.375(6) ?
C20 H20 . 0.93 ?
C21 H21 . 0.93 ?
C22 C27 . 1.389(6) ?
C22 C23 . 1.392(6) ?
C22 P2 . 1.845(4) ?
C23 C24 . 1.379(6) ?
C23 H23 . 0.93 ?
C24 C25 . 1.379(7) ?
C24 H24 . 0.93 ?
C25 C26 . 1.374(7) ?
C25 H25 . 0.93 ?
C26 C27 . 1.383(6) ?
C26 H26 . 0.93 ?
C27 H27 . 0.93 ?
C28 C29 . 1.375(6) ?
C28 C33 . 1.399(6) ?
C28 P3 . 1.833(4) ?
C29 C30 . 1.394(6) ?
C29 H29 . 0.93 ?
C30 C31 . 1.378(6) ?
C30 H30 . 0.93 ?
C31 C32 . 1.371(6) ?
C31 H31 . 0.93 ?
C32 C33 . 1.374(5) ?
C32 H32 . 0.93 ?
C33 H33 . 0.93 ?
C34 C35 . 1.393(6) ?
C34 C39 . 1.393(6) ?
C34 P3 . 1.848(5) ?
C35 C36 . 1.398(6) ?
C35 H35 . 0.93 ?
C36 C37 . 1.357(7) ?
C36 H36 . 0.93 ?
C37 C38 . 1.371(8) ?
C37 H37 . 0.93 ?
C38 C39 . 1.384(7) ?
C38 H38 . 0.93 ?
C39 H39 . 0.93 ?
C40 C41 . 1.505(6) ?
C40 P3 . 1.845(4) ?
C40 H40A . 0.97 ?
C40 H40B . 0.97 ?
C41 C42 . 1.515(6) ?
C41 H41A . 0.97 ?
C41 H41B . 0.97 ?
C42 P4 . 1.853(4) ?
C42 H42A . 0.97 ?
C42 H42B . 0.97 ?
C43 C48 . 1.390(6) ?
C43 C44 . 1.394(6) ?
C43 P4 . 1.828(4) ?
C44 C45 . 1.384(6) ?
C44 H44 . 0.93 ?
C45 C46 . 1.376(7) ?
C45 H45 . 0.93 ?
C46 C47 . 1.360(6) ?
C46 H46 . 0.93 ?
C47 C48 . 1.376(6) ?
C47 H47 . 0.93 ?
C48 H48 . 0.93 ?
C49 C54 . 1.386(6) ?
C49 C50 . 1.399(6) ?
C49 P4 . 1.841(5) ?
C50 C51 . 1.386(8) ?
C50 H50 . 0.93 ?
C51 C52 . 1.370(10) ?
C51 H51 . 0.93 ?
C52 C53 . 1.363(9) ?
C52 H52 . 0.93 ?
C53 C54 . 1.392(7) ?
C53 H53 . 0.93 ?
C54 H54 . 0.93 ?
C55 C56 . 1.451(6) ?
C55 H55A . 0.96 ?
C55 H55B . 0.96 ?
C55 H55C . 0.96 ?
C56 N1 . 1.140(5) ?
C60 C61 . 1.378(6) ?
C60 C65 . 1.399(6) ?
C60 B1 . 1.640(7) ?
C61 C62 . 1.384(6) ?
C61 H61 . 0.93 ?
C62 C63 . 1.366(7) ?
C62 H62 . 0.93 ?
C63 C64 . 1.369(7) ?
C63 H63 . 0.93 ?
C64 C65 . 1.392(7) ?
C64 H64 . 0.93 ?
C65 H65 . 0.93 ?
C66 C67 . 1.397(6) ?
C66 C71 . 1.399(6) ?
C66 B1 . 1.661(7) ?
C67 C68 . 1.376(6) ?
C67 H67 . 0.93 ?
C68 C69 . 1.374(6) ?
C68 H68 . 0.93 ?
C69 C70 . 1.381(7) ?
C69 H69 . 0.93 ?
C70 C71 . 1.380(6) ?
C70 H70 . 0.93 ?
C71 H71 . 0.93 ?
C72 C73 . 1.390(6) ?
C72 C77 . 1.401(6) ?
C72 B1 . 1.650(7) ?
C73 C74 . 1.391(7) ?
C73 H73 . 0.93 ?
C74 C75 . 1.345(7) ?
C74 H74 . 0.93 ?
C75 C76 . 1.367(8) ?
C75 H75 . 0.93 ?
C76 C77 . 1.393(7) ?
C76 H76 . 0.93 ?
C77 H77 . 0.93 ?
C78 C79 . 1.391(6) ?
C78 C83 . 1.393(6) ?
C78 B1 . 1.651(7) ?
C79 C80 . 1.391(6) ?
C79 H79 . 0.93 ?
C80 C81 . 1.370(7) ?
C80 H80 . 0.93 ?
C81 C82 . 1.365(7) ?
C81 H81 . 0.93 ?
C82 C83 . 1.399(6) ?
C82 H82 . 0.93 ?
C83 H83 . 0.93 ?
N1 Ru1 . 2.003(4) ?
P1 Ru1 . 2.4025(15) ?
P2 Ru1 . 2.4247(14) ?
P3 Ru1 . 2.4750(14) ?
P4 Ru1 . 2.4428(15) ?
Cl1 Ru1 . 2.4222(13) ?

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
C6 C1 C2 119.6(4) . . ?
C6 C1 P1 122.6(4) . . ?
C2 C1 P1 117.6(3) . . ?
C3 C2 C1 119.5(5) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.0(5) . . ?
C3 C4 H4 120 . . ?
C5 C4 H4 120 . . ?
C4 C5 C6 120.2(6) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 119.9(5) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C12 C7 C8 117.4(5) . . ?
C12 C7 P1 119.1(4) . . ?
C8 C7 P1 123.4(5) . . ?
C7 C8 C9 120.1(6) . . ?
C7 C8 H8 120 . . ?
C9 C8 H8 120 . . ?
C10 C9 C8 120.1(7) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 120.9(6) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 118.7(6) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C7 C12 C11 122.8(6) . . ?
C7 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C14 C13 P1 120.3(3) . . ?
C14 C13 H13A 107.3 . . ?
P1 C13 H13A 107.3 . . ?
C14 C13 H13B 107.3 . . ?
P1 C13 H13B 107.3 . . ?
H13A C13 H13B 106.9 . . ?
C15 C14 C13 113.1(4) . . ?
C15 C14 H14A 109 . . ?
C13 C14 H14A 109 . . ?
C15 C14 H14B 109 . . ?
C13 C14 H14B 109 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 P2 113.7(3) . . ?
C14 C15 H15A 108.8 . . ?
P2 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
P2 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C17 C16 C21 116.9(4) . . ?
C17 C16 P2 122.4(3) . . ?
C21 C16 P2 120.5(4) . . ?
C16 C17 C18 122.4(5) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C19 C18 C17 119.1(5) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 120.2(5) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.8(5) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C16 121.6(5) . . ?
C20 C21 H21 119.2 . . ?
C16 C21 H21 119.2 . . ?
C27 C22 C23 118.1(4) . . ?
C27 C22 P2 120.3(4) . . ?
C23 C22 P2 121.4(3) . . ?
C24 C23 C22 121.5(5) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 119.7(5) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 119.5(5) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 121.1(5) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C22 120.1(5) . . ?
C26 C27 H27 120 . . ?
C22 C27 H27 120 . . ?
C29 C28 C33 117.9(4) . . ?
C29 C28 P3 123.1(3) . . ?
C33 C28 P3 118.9(3) . . ?
C28 C29 C30 120.8(4) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C30 119.3(4) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C33 120.6(4) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C28 121.0(4) . . ?
C32 C33 H33 119.5 . . ?
C28 C33 H33 119.5 . . ?
C35 C34 C39 117.6(4) . . ?
C35 C34 P3 122.0(4) . . ?
C39 C34 P3 120.3(4) . . ?
C34 C35 C36 120.7(5) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C37 C36 C35 120.8(6) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 119.0(5) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C37 C38 C39 121.5(6) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 H38 119.3 . . ?
C38 C39 C34 120.4(5) . . ?
C38 C39 H39 119.8 . . ?
C34 C39 H39 119.8 . . ?
C41 C40 P3 115.3(3) . . ?
C41 C40 H40A 108.5 . . ?
P3 C40 H40A 108.5 . . ?
C41 C40 H40B 108.5 . . ?
P3 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
C40 C41 C42 115.2(4) . . ?
C40 C41 H41A 108.5 . . ?
C42 C41 H41A 108.5 . . ?
C40 C41 H41B 108.5 . . ?
C42 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
C41 C42 P4 119.1(3) . . ?
C41 C42 H42A 107.5 . . ?
P4 C42 H42A 107.5 . . ?
C41 C42 H42B 107.5 . . ?
P4 C42 H42B 107.5 . . ?
H42A C42 H42B 107 . . ?
C48 C43 C44 117.4(4) . . ?
C48 C43 P4 123.1(3) . . ?
C44 C43 P4 119.5(3) . . ?
C45 C44 C43 121.4(4) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C46 C45 C44 119.4(5) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C47 C46 C45 120.0(5) . . ?
C47 C46 H46 120 . . ?
C45 C46 H46 120 . . ?
C46 C47 C48 121.0(5) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C47 C48 C43 120.7(5) . . ?
C47 C48 H48 119.6 . . ?
C43 C48 H48 119.6 . . ?
C54 C49 C50 119.1(5) . . ?
C54 C49 P4 121.5(4) . . ?
C50 C49 P4 118.5(4) . . ?
C51 C50 C49 119.5(6) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C52 C51 C50 120.6(7) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C53 C52 C51 120.4(7) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 120.1(7) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C49 C54 C53 120.2(6) . . ?
C49 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N1 C56 C55 176.1(5) . . ?
C61 C60 C65 114.3(4) . . ?
C61 C60 B1 121.1(4) . . ?
C65 C60 B1 124.5(4) . . ?
C60 C61 C62 124.1(5) . . ?
C60 C61 H61 117.9 . . ?
C62 C61 H61 117.9 . . ?
C63 C62 C61 119.7(5) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C62 C63 C64 119.1(5) . . ?
C62 C63 H63 120.4 . . ?
C64 C63 H63 120.4 . . ?
C63 C64 C65 120.1(5) . . ?
C63 C64 H64 120 . . ?
C65 C64 H64 120 . . ?
C64 C65 C60 122.6(5) . . ?
C64 C65 H65 118.7 . . ?
C60 C65 H65 118.7 . . ?
C67 C66 C71 114.5(4) . . ?
C67 C66 B1 121.3(4) . . ?
C71 C66 B1 124.3(4) . . ?
C68 C67 C66 123.2(5) . . ?
C68 C67 H67 118.4 . . ?
C66 C67 H67 118.4 . . ?
C69 C68 C67 120.9(5) . . ?
C69 C68 H68 119.6 . . ?
C67 C68 H68 119.6 . . ?
C68 C69 C70 117.7(5) . . ?
C68 C69 H69 121.2 . . ?
C70 C69 H69 121.2 . . ?
C71 C70 C69 121.2(5) . . ?
C71 C70 H70 119.4 . . ?
C69 C70 H70 119.4 . . ?
C70 C71 C66 122.6(5) . . ?
C70 C71 H71 118.7 . . ?
C66 C71 H71 118.7 . . ?
C73 C72 C77 114.1(4) . . ?
C73 C72 B1 125.5(4) . . ?
C77 C72 B1 120.3(4) . . ?
C72 C73 C74 123.0(5) . . ?
C72 C73 H73 118.5 . . ?
C74 C73 H73 118.5 . . ?
C75 C74 C73 120.6(6) . . ?
C75 C74 H74 119.7 . . ?
C73 C74 H74 119.7 . . ?
C74 C75 C76 119.5(5) . . ?
C74 C75 H75 120.2 . . ?
C76 C75 H75 120.2 . . ?
C75 C76 C77 119.8(5) . . ?
C75 C76 H76 120.1 . . ?
C77 C76 H76 120.1 . . ?
C76 C77 C72 122.8(5) . . ?
C76 C77 H77 118.6 . . ?
C72 C77 H77 118.6 . . ?
C79 C78 C83 114.1(4) . . ?
C79 C78 B1 125.1(4) . . ?
C83 C78 B1 120.8(4) . . ?
C80 C79 C78 123.1(5) . . ?
C80 C79 H79 118.5 . . ?
C78 C79 H79 118.5 . . ?
C81 C80 C79 120.7(5) . . ?
C81 C80 H80 119.6 . . ?
C79 C80 H80 119.6 . . ?
C82 C81 C80 118.6(5) . . ?
C82 C81 H81 120.7 . . ?
C80 C81 H81 120.7 . . ?
C81 C82 C83 120.1(5) . . ?
C81 C82 H82 120 . . ?
C83 C82 H82 120 . . ?
C78 C83 C82 123.4(5) . . ?
C78 C83 H83 118.3 . . ?
C82 C83 H83 118.3 . . ?
C56 N1 Ru1 178.8(4) . . ?
C13 P1 C7 105.6(2) . . ?
C13 P1 C1 95.9(2) . . ?
C7 P1 C1 101.9(2) . . ?
C13 P1 Ru1 115.93(16) . . ?
C7 P1 Ru1 115.78(15) . . ?
C1 P1 Ru1 119.02(16) . . ?
C16 P2 C22 100.77(19) . . ?
C16 P2 C15 98.9(2) . . ?
C22 P2 C15 98.2(2) . . ?
C16 P2 Ru1 121.36(15) . . ?
C22 P2 Ru1 119.79(14) . . ?
C15 P2 Ru1 113.62(15) . . ?
C28 P3 C40 101.6(2) . . ?
C28 P3 C34 101.0(2) . . ?
C40 P3 C34 96.9(2) . . ?
C28 P3 Ru1 123.96(15) . . ?
C40 P3 Ru1 108.41(15) . . ?
C34 P3 Ru1 120.38(14) . . ?
C43 P4 C49 103.4(2) . . ?
C43 P4 C42 103.9(2) . . ?
C49 P4 C42 93.8(2) . . ?
C43 P4 Ru1 113.83(14) . . ?
C49 P4 Ru1 124.04(15) . . ?
C42 P4 Ru1 114.68(16) . . ?
N1 Ru1 P1 91.29(10) . . ?
N1 Ru1 Cl1 178.99(10) . . ?
P1 Ru1 Cl1 88.60(4) . . ?
N1 Ru1 P2 97.62(10) . . ?
P1 Ru1 P2 86.89(4) . . ?
Cl1 Ru1 P2 81.37(4) . . ?
N1 Ru1 P4 91.05(10) . . ?
P1 Ru1 P4 177.62(4) . . ?
Cl1 Ru1 P4 89.07(4) . . ?
P2 Ru1 P4 93.23(4) . . ?
N1 Ru1 P3 81.11(10) . . ?
P1 Ru1 P3 95.08(4) . . ?
Cl1 Ru1 P3 99.90(4) . . ?
P2 Ru1 P3 177.67(4) . . ?
P4 Ru1 P3 84.85(4) . . ?
C60 B1 C72 109.7(4) . . ?
C60 B1 C78 109.4(4) . . ?
C72 B1 C78 107.6(4) . . ?
C60 B1 C66 109.1(4) . . ?
C72 B1 C66 109.3(4) . . ?
C78 B1 C66 111.7(4) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 957015'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H72 B Cl P4 Ru'
_chemical_formula_weight         1280.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/a

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

_cell_length_a                   17.742(5)
_cell_length_b                   19.095(5)
_cell_length_c                   19.603(5)
_cell_angle_alpha                90.000(0)
_cell_angle_beta                 97.922(5)
_cell_angle_gamma                90.000(0)
_cell_volume                     6578(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2664
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            85071
_diffrn_reflns_av_R_equivalents  0.2982
_diffrn_reflns_av_sigmaI/netI    0.2281
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.05
_diffrn_reflns_theta_max         26.49
_reflns_number_total             13498
_reflns_number_gt                5385
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0665P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13498
_refine_ls_number_parameters     766
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2284
_refine_ls_R_factor_gt           0.0732
_refine_ls_wR_factor_ref         0.1933
_refine_ls_wR_factor_gt          0.1274
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_restrained_S_all      0.964
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.003

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
C1 C 0.1921(4) 0.1474(4) 0.1831(4) 0.0392(19) Uani 1 1 d . . .
C2 C 0.2020(4) 0.1430(5) 0.1147(4) 0.054(2) Uani 1 1 d . . .
H2 H 0.2085 0.0992 0.0956 0.065 Uiso 1 1 calc R . .
C3 C 0.2024(5) 0.2016(5) 0.0738(5) 0.069(3) Uani 1 1 d . . .
H3 H 0.2099 0.1969 0.0280 0.083 Uiso 1 1 calc R . .
C4 C 0.1920(6) 0.2670(5) 0.1001(5) 0.078(3) Uani 1 1 d . . .
H4 H 0.1921 0.3066 0.0724 0.094 Uiso 1 1 calc R . .
C5 C 0.1815(5) 0.2727(5) 0.1674(5) 0.064(3) Uani 1 1 d . . .
H5 H 0.1748 0.3168 0.1857 0.077 Uiso 1 1 calc R . .
C6 C 0.1806(4) 0.2145(5) 0.2092(4) 0.055(2) Uani 1 1 d . . .
H6 H 0.1724 0.2197 0.2548 0.066 Uiso 1 1 calc R . .
C7 C 0.1233(4) 0.1029(4) 0.2948(4) 0.0325(18) Uani 1 1 d . . .
C8 C 0.1519(5) 0.1291(4) 0.3586(4) 0.049(2) Uani 1 1 d . . .
H8 H 0.2039 0.1260 0.3732 0.058 Uiso 1 1 calc R . .
C9 C 0.1058(5) 0.1598(4) 0.4015(4) 0.060(3) Uani 1 1 d . . .
H9 H 0.1267 0.1773 0.4442 0.072 Uiso 1 1 calc R . .
C10 C 0.0285(5) 0.1644(4) 0.3803(5) 0.060(3) Uani 1 1 d . . .
H10 H -0.0030 0.1847 0.4090 0.072 Uiso 1 1 calc R . .
C11 C -0.0021(5) 0.1388(5) 0.3169(5) 0.061(3) Uani 1 1 d . . .
H11 H -0.0543 0.1418 0.3027 0.073 Uiso 1 1 calc R . .
C12 C 0.0446(4) 0.1090(4) 0.2745(4) 0.048(2) Uani 1 1 d . . .
H12 H 0.0235 0.0924 0.2315 0.058 Uiso 1 1 calc R . .
C13 C 0.1242(4) 0.0167(4) 0.1750(3) 0.0362(17) Uani 1 1 d . . .
H13A H 0.0831 0.0465 0.1542 0.043 Uiso 1 1 calc R . .
H13B H 0.1532 0.0030 0.1387 0.043 Uiso 1 1 calc R . .
C14 C 0.0884(4) -0.0500(4) 0.2011(4) 0.042(2) Uani 1 1 d . . .
H14A H 0.0631 -0.0378 0.2403 0.050 Uiso 1 1 calc R . .
H14B H 0.0499 -0.0673 0.1651 0.050 Uiso 1 1 calc R . .
C15 C 0.1450(4) -0.1082(4) 0.2221(4) 0.040(2) Uani 1 1 d . . .
H15A H 0.1757 -0.1159 0.1855 0.048 Uiso 1 1 calc R . .
H15B H 0.1177 -0.1512 0.2284 0.048 Uiso 1 1 calc R . .
C16 C 0.1370(4) -0.0919(4) 0.3624(3) 0.0341(18) Uani 1 1 d . . .
C17 C 0.1220(4) -0.0374(4) 0.4057(4) 0.045(2) Uani 1 1 d . . .
H17 H 0.1495 0.0040 0.4060 0.054 Uiso 1 1 calc R . .
C18 C 0.0668(5) -0.0443(5) 0.4481(4) 0.059(3) Uani 1 1 d . . .
H18 H 0.0587 -0.0078 0.4776 0.070 Uiso 1 1 calc R . .
C19 C 0.0232(5) -0.1041(5) 0.4478(5) 0.066(3) Uani 1 1 d . . .
H19 H -0.0149 -0.1079 0.4758 0.079 Uiso 1 1 calc R . .
C20 C 0.0376(5) -0.1581(5) 0.4049(5) 0.061(3) Uani 1 1 d . . .
H20 H 0.0088 -0.1989 0.4039 0.073 Uiso 1 1 calc R . .
C21 C 0.0939(4) -0.1529(4) 0.3635(4) 0.054(2) Uani 1 1 d . . .
H21 H 0.1034 -0.1905 0.3358 0.065 Uiso 1 1 calc R . .
C22 C 0.2564(4) -0.1688(4) 0.3262(4) 0.0390(19) Uani 1 1 d . . .
C23 C 0.2470(5) -0.2300(4) 0.2877(5) 0.056(2) Uani 1 1 d . . .
H23 H 0.2176 -0.2289 0.2446 0.067 Uiso 1 1 calc R . .
C24 C 0.2799(6) -0.2921(5) 0.3113(6) 0.078(3) Uani 1 1 d . . .
H24 H 0.2723 -0.3322 0.2844 0.094 Uiso 1 1 calc R . .
C25 C 0.3234(6) -0.2951(6) 0.3737(7) 0.086(4) Uani 1 1 d . . .
H25 H 0.3447 -0.3375 0.3897 0.103 Uiso 1 1 calc R . .
C26 C 0.3363(5) -0.2360(6) 0.4135(6) 0.080(3) Uani 1 1 d . . .
H26 H 0.3676 -0.2381 0.4556 0.096 Uiso 1 1 calc R . .
C27 C 0.3023(5) -0.1731(5) 0.3904(4) 0.056(2) Uani 1 1 d . . .
H27 H 0.3102 -0.1333 0.4178 0.067 Uiso 1 1 calc R . .
C28 C 0.3045(4) -0.0819(4) 0.1445(4) 0.0385(19) Uani 1 1 d . . .
C29 C 0.2592(5) -0.0634(5) 0.0838(4) 0.052(2) Uani 1 1 d . . .
H29 H 0.2538 -0.0166 0.0711 0.063 Uiso 1 1 calc R . .
C30 C 0.2220(5) -0.1152(5) 0.0421(4) 0.059(3) Uani 1 1 d . . .
H30 H 0.1889 -0.1024 0.0030 0.071 Uiso 1 1 calc R . .
C31 C 0.2331(5) -0.1848(5) 0.0576(5) 0.060(3) Uani 1 1 d . . .
H31 H 0.2080 -0.2189 0.0290 0.072 Uiso 1 1 calc R . .
C32 C 0.2816(5) -0.2041(5) 0.1154(5) 0.061(3) Uani 1 1 d . . .
H32 H 0.2902 -0.2512 0.1258 0.074 Uiso 1 1 calc R . .
C33 C 0.3176(4) -0.1527(4) 0.1582(4) 0.045(2) Uani 1 1 d . . .
H33 H 0.3511 -0.1658 0.1968 0.055 Uiso 1 1 calc R . .
C34 C 0.4338(4) -0.0624(4) 0.2440(4) 0.046(2) Uani 1 1 d . . .
C35 C 0.4380(5) -0.0922(5) 0.3087(5) 0.064(3) Uani 1 1 d . . .
H35 H 0.3970 -0.0890 0.3335 0.077 Uiso 1 1 calc R . .
C36 C 0.5043(6) -0.1274(5) 0.3367(5) 0.080(3) Uani 1 1 d . . .
H36 H 0.5087 -0.1449 0.3813 0.096 Uiso 1 1 calc R . .
C37 C 0.5624(6) -0.1359(6) 0.2988(8) 0.092(4) Uani 1 1 d . . .
H37 H 0.6059 -0.1602 0.3174 0.110 Uiso 1 1 calc R . .
C38 C 0.5576(6) -0.1091(6) 0.2338(7) 0.092(4) Uani 1 1 d . . .
H38 H 0.5972 -0.1156 0.2080 0.110 Uiso 1 1 calc R . .
C39 C 0.4936(5) -0.0724(5) 0.2070(5) 0.067(3) Uani 1 1 d . . .
H39 H 0.4906 -0.0538 0.1628 0.080 Uiso 1 1 calc R . .
C40 C 0.3777(5) 0.0481(4) 0.1510(4) 0.056(2) Uani 1 1 d . . .
H40A H 0.4043 0.0240 0.1178 0.067 Uiso 1 1 calc R . .
H40B H 0.3332 0.0701 0.1255 0.067 Uiso 1 1 calc R . .
C41 C 0.4299(5) 0.1060(4) 0.1847(4) 0.054(2) Uani 1 1 d . . .
H41A H 0.4733 0.0847 0.2125 0.065 Uiso 1 1 calc R . .
H41B H 0.4488 0.1334 0.1489 0.065 Uiso 1 1 calc R . .
C42 C 0.3901(4) 0.1546(4) 0.2297(4) 0.050(2) Uani 1 1 d . . .
H42A H 0.3423 0.1696 0.2038 0.060 Uiso 1 1 calc R . .
H42B H 0.4214 0.1960 0.2399 0.060 Uiso 1 1 calc R . .
C43 C 0.4677(4) 0.1035(4) 0.3552(4) 0.044(2) Uani 1 1 d . . .
C44 C 0.4873(5) 0.0484(5) 0.3986(4) 0.059(3) Uani 1 1 d . . .
H44 H 0.4510 0.0146 0.4046 0.071 Uiso 1 1 calc R . .
C45 C 0.5605(5) 0.0422(5) 0.4337(4) 0.066(3) Uani 1 1 d . . .
H45 H 0.5726 0.0039 0.4625 0.079 Uiso 1 1 calc R . .
C46 C 0.6147(5) 0.0908(5) 0.4268(5) 0.065(3) Uani 1 1 d . . .
H46 H 0.6632 0.0867 0.4514 0.078 Uiso 1 1 calc R . .
C47 C 0.5970(5) 0.1452(5) 0.3837(5) 0.078(3) Uani 1 1 d . . .
H47 H 0.6338 0.1785 0.3777 0.094 Uiso 1 1 calc R . .
C48 C 0.5242(5) 0.1516(5) 0.3483(5) 0.077(3) Uani 1 1 d . . .
H48 H 0.5130 0.1896 0.3189 0.092 Uiso 1 1 calc R . .
C49 C 0.3429(4) 0.1912(4) 0.3596(4) 0.042(2) Uani 1 1 d . . .
C50 C 0.3456(5) 0.1859(5) 0.4310(5) 0.061(3) Uani 1 1 d . . .
H50 H 0.3594 0.1435 0.4525 0.074 Uiso 1 1 calc R . .
C51 C 0.3283(5) 0.2421(6) 0.4706(5) 0.075(3) Uani 1 1 d . . .
H51 H 0.3298 0.2379 0.5181 0.090 Uiso 1 1 calc R . .
C52 C 0.3084(5) 0.3053(6) 0.4373(7) 0.080(3) Uani 1 1 d . . .
H52 H 0.2973 0.3439 0.4631 0.096 Uiso 1 1 calc R . .
C53 C 0.3050(5) 0.3116(5) 0.3686(6) 0.071(3) Uani 1 1 d . . .
H53 H 0.2905 0.3540 0.3475 0.085 Uiso 1 1 calc R . .
C54 C 0.3228(4) 0.2559(4) 0.3290(5) 0.053(2) Uani 1 1 d . . .
H54 H 0.3215 0.2614 0.2817 0.064 Uiso 1 1 calc R . .
C55 C -0.1201(4) -0.1028(4) 0.1501(4) 0.041(2) Uani 1 1 d . . .
C56 C -0.1055(5) -0.1273(4) 0.0858(4) 0.052(2) Uani 1 1 d . . .
H56 H -0.1271 -0.1033 0.0467 0.062 Uiso 1 1 calc R . .
C57 C -0.0608(5) -0.1850(5) 0.0775(5) 0.065(3) Uani 1 1 d . . .
H57 H -0.0521 -0.1978 0.0336 0.078 Uiso 1 1 calc R . .
C58 C -0.0291(5) -0.2238(5) 0.1332(6) 0.066(3) Uani 1 1 d . . .
H58 H 0.0005 -0.2630 0.1274 0.080 Uiso 1 1 calc R . .
C59 C -0.0424(5) -0.2032(5) 0.1973(5) 0.061(3) Uani 1 1 d . . .
H59 H -0.0220 -0.2290 0.2356 0.073 Uiso 1 1 calc R . .
C60 C -0.0855(4) -0.1447(4) 0.2058(4) 0.047(2) Uani 1 1 d . . .
H60 H -0.0924 -0.1319 0.2503 0.056 Uiso 1 1 calc R . .
C61 C -0.2549(4) -0.0397(4) 0.1081(4) 0.046(2) Uani 1 1 d . . .
C62 C -0.2992(5) 0.0172(5) 0.0851(5) 0.069(3) Uani 1 1 d . . .
H62 H -0.2797 0.0622 0.0932 0.083 Uiso 1 1 calc R . .
C63 C -0.3726(6) 0.0088(7) 0.0499(6) 0.095(4) Uani 1 1 d . . .
H63 H -0.4011 0.0485 0.0365 0.114 Uiso 1 1 calc R . .
C64 C -0.4032(6) -0.0531(7) 0.0350(5) 0.084(4) Uani 1 1 d . . .
H64 H -0.4519 -0.0570 0.0107 0.101 Uiso 1 1 calc R . .
C65 C -0.3620(6) -0.1114(7) 0.0559(6) 0.096(4) Uani 1 1 d . . .
H65 H -0.3824 -0.1557 0.0459 0.116 Uiso 1 1 calc R . .
C66 C -0.2874(5) -0.1040(5) 0.0931(5) 0.082(3) Uani 1 1 d . . .
H66 H -0.2600 -0.1441 0.1077 0.098 Uiso 1 1 calc R . .
C67 C -0.1862(4) -0.0197(4) 0.2364(4) 0.043(2) Uani 1 1 d . . .
C68 C -0.2565(5) -0.0216(4) 0.2587(4) 0.055(2) Uani 1 1 d . . .
H68 H -0.2991 -0.0280 0.2259 0.066 Uiso 1 1 calc R . .
C69 C -0.2679(6) -0.0146(5) 0.3270(5) 0.073(3) Uani 1 1 d . . .
H69 H -0.3168 -0.0177 0.3389 0.087 Uiso 1 1 calc R . .
C70 C -0.2071(6) -0.0031(4) 0.3772(5) 0.065(3) Uani 1 1 d . . .
H70 H -0.2142 0.0024 0.4230 0.079 Uiso 1 1 calc R . .
C71 C -0.1354(5) 0.0000(4) 0.3580(4) 0.062(3) Uani 1 1 d . . .
H71 H -0.0934 0.0074 0.3912 0.074 Uiso 1 1 calc R . .
C72 C -0.1253(5) -0.0078(4) 0.2899(4) 0.052(2) Uani 1 1 d . . .
H72 H -0.0762 -0.0050 0.2785 0.062 Uiso 1 1 calc R . .
C73 C -0.1248(4) 0.0382(4) 0.1335(4) 0.040(2) Uani 1 1 d . . .
C74 C -0.1442(5) 0.1056(5) 0.1542(4) 0.054(2) Uani 1 1 d . . .
H74 H -0.1811 0.1096 0.1834 0.064 Uiso 1 1 calc R . .
C75 C -0.1112(6) 0.1665(5) 0.1336(5) 0.066(3) Uani 1 1 d . . .
H75 H -0.1256 0.2098 0.1491 0.080 Uiso 1 1 calc R . .
C76 C -0.0567(5) 0.1621(5) 0.0896(5) 0.069(3) Uani 1 1 d . . .
H76 H -0.0344 0.2026 0.0751 0.083 Uiso 1 1 calc R . .
C77 C -0.0358(5) 0.0979(5) 0.0676(5) 0.062(3) Uani 1 1 d . . .
H77 H 0.0012 0.0945 0.0385 0.075 Uiso 1 1 calc R . .
C78 C -0.0702(4) 0.0380(4) 0.0888(4) 0.047(2) Uani 1 1 d . . .
H78 H -0.0559 -0.0050 0.0722 0.057 Uiso 1 1 calc R . .
P1 P 0.18586(11) 0.06933(11) 0.23646(10) 0.0352(5) Uani 1 1 d . . .
P2 P 0.20754(11) -0.08725(10) 0.30195(10) 0.0347(5) Uani 1 1 d . . .
P3 P 0.34539(11) -0.01748(12) 0.20814(10) 0.0386(5) Uani 1 1 d . . .
P4 P 0.37082(11) 0.11628(11) 0.31065(10) 0.0382(5) Uani 1 1 d . . .
Cl1 Cl 0.30280(11) 0.01081(11) 0.42229(9) 0.0486(5) Uani 1 1 d . . .
Ru1 Ru 0.28660(3) 0.01631(3) 0.29913(3) 0.03206(18) Uani 1 1 d . . .
B1 B -0.1704(5) -0.0320(5) 0.1575(5) 0.042(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.379(10) . ?
C1 C6 1.405(10) . ?
C1 P1 1.833(8) . ?
C2 C3 1.377(10) . ?
C3 C4 1.372(12) . ?
C4 C5 1.363(11) . ?
C5 C6 1.382(11) . ?
C7 C8 1.376(9) . ?
C7 C12 1.403(9) . ?
C7 P1 1.818(7) . ?
C8 C9 1.382(10) . ?
C9 C10 1.381(11) . ?
C10 C11 1.376(11) . ?
C11 C12 1.375(10) . ?
C13 C14 1.541(9) . ?
C13 P1 1.815(7) . ?
C14 C15 1.517(9) . ?
C15 P2 1.834(7) . ?
C16 C17 1.391(9) . ?
C16 C21 1.394(10) . ?
C16 P2 1.841(7) . ?
C17 C18 1.375(10) . ?
C18 C19 1.379(11) . ?
C19 C20 1.376(11) . ?
C20 C21 1.374(10) . ?
C22 C23 1.389(10) . ?
C22 C27 1.403(10) . ?
C22 P2 1.813(8) . ?
C23 C24 1.373(11) . ?
C24 C25 1.354(13) . ?
C25 C26 1.371(13) . ?
C26 C27 1.393(11) . ?
C28 C33 1.390(10) . ?
C28 C29 1.387(10) . ?
C28 P3 1.829(8) . ?
C29 C30 1.391(10) . ?
C30 C31 1.372(11) . ?
C31 C32 1.376(11) . ?
C32 C33 1.389(10) . ?
C34 C35 1.383(11) . ?
C34 C39 1.380(10) . ?
C34 P3 1.840(8) . ?
C35 C36 1.398(12) . ?
C36 C37 1.361(13) . ?
C37 C38 1.364(14) . ?
C38 C39 1.376(13) . ?
C40 C41 1.533(10) . ?
C40 P3 1.825(7) . ?
C41 C42 1.520(10) . ?
C42 P4 1.823(7) . ?
C43 C44 1.368(10) . ?
C43 C48 1.380(10) . ?
C43 P4 1.833(8) . ?
C44 C45 1.389(10) . ?
C45 C46 1.358(11) . ?
C46 C47 1.348(11) . ?
C47 C48 1.386(11) . ?
C49 C54 1.398(10) . ?
C49 C50 1.399(10) . ?
C49 P4 1.828(8) . ?
C50 C51 1.384(11) . ?
C51 C52 1.393(13) . ?
C52 C53 1.346(12) . ?
C53 C54 1.378(11) . ?
C55 C56 1.400(10) . ?
C55 C60 1.422(10) . ?
C55 B1 1.638(11) . ?
C56 C57 1.380(11) . ?
C57 C58 1.374(11) . ?
C58 C59 1.367(11) . ?
C59 C60 1.378(11) . ?
C61 C66 1.372(10) . ?
C61 C62 1.380(10) . ?
C61 B1 1.675(11) . ?
C62 C63 1.397(12) . ?
C63 C64 1.317(13) . ?
C64 C65 1.363(13) . ?
C65 C66 1.427(12) . ?
C67 C68 1.378(10) . ?
C67 C72 1.416(10) . ?
C67 B1 1.626(11) . ?
C68 C69 1.389(11) . ?
C69 C70 1.374(12) . ?
C70 C71 1.377(11) . ?
C71 C72 1.380(10) . ?
C73 C78 1.394(10) . ?
C73 C74 1.408(10) . ?
C73 B1 1.665(11) . ?
C74 C75 1.386(11) . ?
C75 C76 1.384(12) . ?
C76 C77 1.367(12) . ?
C77 C78 1.387(10) . ?
P1 Ru1 2.263(2) . ?
P2 Ru1 2.429(2) . ?
P3 Ru1 2.280(2) . ?
P4 Ru1 2.416(2) . ?
Cl1 Ru1 2.394(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 117.0(8) . . ?
C2 C1 P1 122.1(6) . . ?
C6 C1 P1 120.7(6) . . ?
C1 C2 C3 121.9(9) . . ?
C4 C3 C2 120.6(9) . . ?
C5 C4 C3 118.6(9) . . ?
C4 C5 C6 121.7(9) . . ?
C5 C6 C1 120.2(8) . . ?
C8 C7 C12 117.1(7) . . ?
C8 C7 P1 121.3(6) . . ?
C12 C7 P1 121.4(6) . . ?
C9 C8 C7 122.1(8) . . ?
C8 C9 C10 119.4(8) . . ?
C11 C10 C9 120.1(8) . . ?
C10 C11 C12 119.8(8) . . ?
C11 C12 C7 121.5(8) . . ?
C14 C13 P1 118.4(5) . . ?
C15 C14 C13 114.0(6) . . ?
C14 C15 P2 111.8(5) . . ?
C17 C16 C21 117.6(7) . . ?
C17 C16 P2 124.1(6) . . ?
C21 C16 P2 118.2(6) . . ?
C18 C17 C16 120.6(8) . . ?
C17 C18 C19 121.5(8) . . ?
C20 C19 C18 118.1(8) . . ?
C21 C20 C19 121.2(9) . . ?
C20 C21 C16 120.9(8) . . ?
C23 C22 C27 116.7(8) . . ?
C23 C22 P2 124.3(7) . . ?
C27 C22 P2 118.9(6) . . ?
C24 C23 C22 122.0(9) . . ?
C25 C24 C23 120.2(10) . . ?
C24 C25 C26 120.6(11) . . ?
C25 C26 C27 119.6(10) . . ?
C26 C27 C22 120.9(9) . . ?
C33 C28 C29 118.3(7) . . ?
C33 C28 P3 118.8(6) . . ?
C29 C28 P3 122.8(6) . . ?
C28 C29 C30 119.7(8) . . ?
C31 C30 C29 121.1(9) . . ?
C32 C31 C30 119.8(8) . . ?
C31 C32 C33 119.4(9) . . ?
C28 C33 C32 121.4(8) . . ?
C35 C34 C39 118.6(8) . . ?
C35 C34 P3 118.6(6) . . ?
C39 C34 P3 122.6(7) . . ?
C34 C35 C36 119.5(9) . . ?
C37 C36 C35 120.2(10) . . ?
C36 C37 C38 120.6(11) . . ?
C37 C38 C39 119.4(11) . . ?
C34 C39 C38 121.5(10) . . ?
C41 C40 P3 116.9(6) . . ?
C42 C41 C40 112.9(7) . . ?
C41 C42 P4 114.7(6) . . ?
C44 C43 C48 116.6(8) . . ?
C44 C43 P4 122.7(6) . . ?
C48 C43 P4 120.7(7) . . ?
C43 C44 C45 121.0(8) . . ?
C46 C45 C44 121.3(9) . . ?
C47 C46 C45 118.8(8) . . ?
C46 C47 C48 120.2(9) . . ?
C43 C48 C47 122.1(9) . . ?
C54 C49 C50 117.7(8) . . ?
C54 C49 P4 122.6(7) . . ?
C50 C49 P4 119.6(7) . . ?
C51 C50 C49 121.7(9) . . ?
C50 C51 C52 118.0(10) . . ?
C53 C52 C51 121.4(10) . . ?
C52 C53 C54 120.8(10) . . ?
C53 C54 C49 120.4(9) . . ?
C56 C55 C60 113.0(8) . . ?
C56 C55 B1 121.7(7) . . ?
C60 C55 B1 125.3(7) . . ?
C57 C56 C55 123.5(8) . . ?
C58 C57 C56 121.1(9) . . ?
C59 C58 C57 118.0(9) . . ?
C58 C59 C60 120.9(9) . . ?
C59 C60 C55 123.4(8) . . ?
C66 C61 C62 115.5(8) . . ?
C66 C61 B1 121.3(8) . . ?
C62 C61 B1 123.0(8) . . ?
C61 C62 C63 121.4(10) . . ?
C64 C63 C62 122.8(11) . . ?
C63 C64 C65 118.6(11) . . ?
C64 C65 C66 119.6(10) . . ?
C61 C66 C65 122.1(10) . . ?
C68 C67 C72 113.6(7) . . ?
C68 C67 B1 125.5(7) . . ?
C72 C67 B1 120.9(7) . . ?
C67 C68 C69 124.2(8) . . ?
C70 C69 C68 120.1(9) . . ?
C71 C70 C69 118.4(9) . . ?
C70 C71 C72 120.5(8) . . ?
C71 C72 C67 123.2(8) . . ?
C78 C73 C74 113.7(7) . . ?
C78 C73 B1 125.6(7) . . ?
C74 C73 B1 120.5(7) . . ?
C75 C74 C73 123.6(8) . . ?
C74 C75 C76 119.4(9) . . ?
C77 C76 C75 119.6(9) . . ?
C76 C77 C78 119.7(9) . . ?
C77 C78 C73 123.9(8) . . ?
C13 P1 C7 104.4(3) . . ?
C13 P1 C1 98.6(3) . . ?
C7 P1 C1 99.3(3) . . ?
C13 P1 Ru1 118.1(2) . . ?
C7 P1 Ru1 108.7(2) . . ?
C1 P1 Ru1 124.6(2) . . ?
C22 P2 C15 104.3(3) . . ?
C22 P2 C16 97.6(3) . . ?
C15 P2 C16 98.9(3) . . ?
C22 P2 Ru1 116.6(2) . . ?
C15 P2 Ru1 116.2(2) . . ?
C16 P2 Ru1 120.0(3) . . ?
C40 P3 C28 99.9(4) . . ?
C40 P3 C34 103.4(4) . . ?
C28 P3 C34 100.6(4) . . ?
C40 P3 Ru1 120.2(3) . . ?
C28 P3 Ru1 122.8(2) . . ?
C34 P3 Ru1 106.9(3) . . ?
C42 P4 C49 103.8(4) . . ?
C42 P4 C43 101.0(4) . . ?
C49 P4 C43 99.1(3) . . ?
C42 P4 Ru1 115.1(3) . . ?
C49 P4 Ru1 117.3(2) . . ?
C43 P4 Ru1 117.8(3) . . ?
P1 Ru1 P3 96.56(8) . . ?
P1 Ru1 Cl1 122.89(7) . . ?
P3 Ru1 Cl1 140.55(8) . . ?
P1 Ru1 P4 97.42(7) . . ?
P3 Ru1 P4 87.30(7) . . ?
Cl1 Ru1 P4 87.34(7) . . ?
P1 Ru1 P2 87.78(7) . . ?
P3 Ru1 P2 96.62(7) . . ?
Cl1 Ru1 P2 86.04(7) . . ?
P4 Ru1 P2 173.11(7) . . ?
C67 B1 C55 111.8(7) . . ?
C67 B1 C73 107.9(6) . . ?
C55 B1 C73 110.3(6) . . ?
C67 B1 C61 107.7(6) . . ?
C55 B1 C61 109.4(6) . . ?
C73 B1 C61 109.7(6) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.49
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.097
_database_code_depnum_ccdc_archive 'CCDC 987274'
