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

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

data_ru-150k
_database_code_depnum_ccdc_archive 'CCDC 1415724'
_audit_update_record             
;
2015-07-29 deposited with the CCDC.
2015-12-22 downloaded from the CCDC.
;

_audit_creation_date             2015-07-28T18:41:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C16 H21 Cl2 O2 P Ru'
_chemical_formula_moiety         'C16 H21 C12 O2 P Ru'
_chemical_formula_weight         448.27

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n
_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                   12.4787(2)
_cell_length_b                   11.36760(10)
_cell_length_c                   13.2916(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.9620(10)
_cell_angle_gamma                90
_cell_volume                     1793.56(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)

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

_exptl_crystal_description       prism
_exptl_crystal_density_diffrn    1.66
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10


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

_exptl_absorpt_coefficient_mu    10.687
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XABS2 (J. Appl. Cryst. 1995, 28, 53-56)'
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  1.00

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

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_measurement_device_type  OxfordDiffraction,XcaliburPX
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_number            3473
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         5.23
_diffrn_reflns_theta_max         72.06
_diffrn_reflns_theta_full        72.06
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_reflns_number_total             3473
_reflns_number_gt                3222
_reflns_threshold_expression     >2sigma(I)

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

_computing_structure_solution    'SIR-97(J. Appl. Cryst.,1993,32,115)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   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)+(0.0780P)²+2.2631P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3473
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1178
_refine_ls_wR_factor_gt          0.1131
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.158

#----------------------------------------------------------------------------#
#                   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 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.296 '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 0.86255(2) 0.17481(2) 0.302927(19) 0.01838(14) Uani 1 1 d . . .
Cl1 Cl 0.88752(7) -0.02016(7) 0.23968(6) 0.0234(2) Uani 1 1 d . . .
Cl2 Cl 0.67443(7) 0.11634(7) 0.29966(7) 0.0258(2) Uani 1 1 d . . .
P1 P 0.77194(7) 0.22412(7) 0.12997(6) 0.0196(2) Uani 1 1 d . . .
O1 O 0.7218(2) 0.3535(2) 0.1137(2) 0.0250(5) Uani 1 1 d . . .
O2 O 0.6712(2) 0.1368(2) 0.0730(2) 0.0264(6) Uani 1 1 d . . .
C1 C 1.0343(3) 0.2472(4) 0.3312(3) 0.0297(8) Uani 1 1 d . . .
C2 C 0.9542(4) 0.3381(3) 0.3191(3) 0.0281(9) Uani 1 1 d . . .
H2 H 0.9481 0.3948 0.2672 0.036 Uiso 1 1 calc R . .
C3 C 0.8835(3) 0.3454(3) 0.3829(3) 0.0273(8) Uani 1 1 d . . .
H3 H 0.8324 0.407 0.3736 0.035 Uiso 1 1 calc R . .
C4 C 0.8898(3) 0.2581(3) 0.4623(3) 0.0255(8) Uani 1 1 d . . .
C5 C 0.9681(3) 0.1658(3) 0.4757(3) 0.0237(8) Uani 1 1 d . . .
H5 H 0.9741 0.1088 0.5273 0.031 Uiso 1 1 calc R . .
C6 C 1.0376(3) 0.1611(3) 0.4088(3) 0.0269(8) Uani 1 1 d . . .
H6 H 1.0876 0.0985 0.4165 0.035 Uiso 1 1 calc R . .
C7 C 1.1113(4) 0.2383(5) 0.2634(4) 0.0452(11) Uani 1 1 d . . .
H7A H 1.1801 0.2798 0.2969 0.059 Uiso 1 1 calc R . .
H7B H 1.075 0.2725 0.1954 0.059 Uiso 1 1 calc R . .
H7C H 1.1277 0.1571 0.2549 0.059 Uiso 1 1 calc R . .
C8 C 0.8110(4) 0.2682(4) 0.5290(3) 0.0328(9) Uani 1 1 d . . .
H8 H 0.7369 0.2925 0.4826 0.043 Uiso 1 1 calc R . .
C9 C 0.8566(4) 0.3669(5) 0.6114(4) 0.0452(11) Uani 1 1 d . . .
H9A H 0.9293 0.3449 0.6578 0.059 Uiso 1 1 calc R . .
H9B H 0.8056 0.3785 0.6518 0.059 Uiso 1 1 calc R . .
H9C H 0.863 0.4386 0.5755 0.059 Uiso 1 1 calc R . .
C10 C 0.7961(5) 0.1539(5) 0.5835(4) 0.0452(11) Uani 1 1 d . . .
H10A H 0.7745 0.092 0.532 0.059 Uiso 1 1 calc R . .
H10B H 0.7385 0.1642 0.6168 0.059 Uiso 1 1 calc R . .
H10C H 0.8657 0.1336 0.636 0.059 Uiso 1 1 calc R . .
C11 C 0.8486(3) 0.2258(3) 0.0355(3) 0.0223(7) Uani 1 1 d . . .
C12 C 0.8698(4) 0.1209(3) -0.0087(3) 0.0293(8) Uani 1 1 d . . .
H12 H 0.8429 0.0503 0.0094 0.035 Uiso 1 1 calc R . .
C13 C 0.9311(4) 0.1214(4) -0.0801(3) 0.0341(9) Uani 1 1 d . . .
H13 H 0.9444 0.0513 -0.1103 0.041 Uiso 1 1 calc R . .
C14 C 0.9726(4) 0.2264(4) -0.1064(3) 0.0357(9) Uani 1 1 d . . .
H14 H 1.0143 0.2268 -0.1536 0.043 Uiso 1 1 calc R . .
C15 C 0.9516(4) 0.3306(4) -0.0620(4) 0.0384(10) Uani 1 1 d . . .
H15 H 0.9794 0.4009 -0.0797 0.046 Uiso 1 1 calc R . .
C16 C 0.8896(4) 0.3313(3) 0.0083(3) 0.0303(9) Uani 1 1 d . . .
H16 H 0.8754 0.4019 0.0373 0.036 Uiso 1 1 calc R . .
HO2 H 0.644(5) 0.117(5) 0.113(4) 0.045(16) Uiso 1 1 d . . .
HO1 H 0.699(5) 0.364(6) 0.157(5) 0.051(18) Uiso 1 1 d . . .



#----------------------------------------------------------------------------#
#                   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 C2 2.155(4) . ?
Ru1 C3 2.188(3) . ?
Ru1 C6 2.210(4) . ?
Ru1 C1 2.217(4) . ?
Ru1 C4 2.249(4) . ?
Ru1 C5 2.270(4) . ?
Ru1 P1 2.2966(8) . ?
Ru1 Cl1 2.4243(8) . ?
Ru1 Cl2 2.4272(8) . ?
P1 O1 1.587(3) . ?
P1 O2 1.598(3) . ?
P1 C11 1.797(4) . ?
O1 HO1 0.73(6) . ?
O2 HO2 0.75(6) . ?
C1 C2 1.412(6) . ?
C1 C6 1.414(6) . ?
C1 C7 1.510(6) . ?
C2 C3 1.401(6) . ?
C2 H2 0.93 . ?
C3 C4 1.433(5) . ?
C3 H3 0.93 . ?
C4 C5 1.407(5) . ?
C4 C8 1.518(5) . ?
C5 C6 1.422(6) . ?
C5 H5 0.93 . ?
C6 H6 0.93 . ?
C7 H7A 0.96 . ?
C7 H7B 0.96 . ?
C7 H7C 0.96 . ?
C8 C10 1.526(7) . ?
C8 C9 1.548(6) . ?
C8 H8 0.98 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11 C12 1.391(5) . ?
C11 C16 1.396(5) . ?
C12 C13 1.391(5) . ?
C12 H12 0.93 . ?
C13 C14 1.388(6) . ?
C13 H13 0.93 . ?
C14 C15 1.383(6) . ?
C14 H14 0.93 . ?
C15 C16 1.386(6) . ?
C15 H15 0.93 . ?
C16 H16 0.93 . ?

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 Ru1 C3 37.63(16) . . ?
C2 Ru1 C6 66.89(15) . . ?
C3 Ru1 C6 78.85(14) . . ?
C2 Ru1 C1 37.65(16) . . ?
C3 Ru1 C1 67.91(15) . . ?
C6 Ru1 C1 37.24(14) . . ?
C2 Ru1 C4 67.77(15) . . ?
C3 Ru1 C4 37.66(14) . . ?
C6 Ru1 C4 66.23(14) . . ?
C1 Ru1 C4 79.99(14) . . ?
C2 Ru1 C5 79.26(14) . . ?
C3 Ru1 C5 66.64(13) . . ?
C6 Ru1 C5 36.99(14) . . ?
C1 Ru1 C5 67.44(14) . . ?
C4 Ru1 C5 36.28(13) . . ?
C2 Ru1 P1 88.39(11) . . ?
C3 Ru1 P1 102.60(10) . . ?
C6 Ru1 P1 137.71(11) . . ?
C1 Ru1 P1 103.36(10) . . ?
C4 Ru1 P1 136.47(10) . . ?
C5 Ru1 P1 167.58(9) . . ?
C2 Ru1 Cl1 134.49(12) . . ?
C3 Ru1 Cl1 165.88(11) . . ?
C6 Ru1 Cl1 87.06(10) . . ?
C1 Ru1 Cl1 100.21(11) . . ?
C4 Ru1 Cl1 135.52(10) . . ?
C5 Ru1 Cl1 102.30(9) . . ?
P1 Ru1 Cl1 87.26(3) . . ?
C2 Ru1 Cl2 135.87(12) . . ?
C3 Ru1 Cl2 102.80(11) . . ?
C6 Ru1 Cl2 138.84(11) . . ?
C1 Ru1 Cl2 169.65(11) . . ?
C4 Ru1 Cl2 89.82(10) . . ?
C5 Ru1 Cl2 105.18(10) . . ?
P1 Ru1 Cl2 82.76(3) . . ?
Cl1 Ru1 Cl2 88.31(3) . . ?
O1 P1 O2 106.95(15) . . ?
O1 P1 C11 99.66(16) . . ?
O2 P1 C11 100.70(16) . . ?
O1 P1 Ru1 114.47(11) . . ?
O2 P1 Ru1 113.30(11) . . ?
C11 P1 Ru1 119.86(12) . . ?
P1 O1 HO1 106(5) . . ?
P1 O2 HO2 109(4) . . ?
C2 C1 C6 116.8(4) . . ?
C2 C1 C7 122.6(4) . . ?
C6 C1 C7 120.6(4) . . ?
C2 C1 Ru1 68.8(2) . . ?
C6 C1 Ru1 71.1(2) . . ?
C7 C1 Ru1 129.3(3) . . ?
C3 C2 C1 122.0(4) . . ?
C3 C2 Ru1 72.4(2) . . ?
C1 C2 Ru1 73.5(2) . . ?
C3 C2 H2 119 . . ?
C1 C2 H2 119 . . ?
Ru1 C2 H2 127.1 . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 Ru1 69.9(2) . . ?
C4 C3 Ru1 73.5(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
Ru1 C3 H3 129 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 C8 122.1(3) . . ?
C3 C4 C8 118.7(3) . . ?
C5 C4 Ru1 72.7(2) . . ?
C3 C4 Ru1 68.8(2) . . ?
C8 C4 Ru1 130.1(3) . . ?
C4 C5 C6 118.9(3) . . ?
C4 C5 Ru1 71.1(2) . . ?
C6 C5 Ru1 69.2(2) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
Ru1 C5 H5 131.9 . . ?
C1 C6 C5 122.9(4) . . ?
C1 C6 Ru1 71.7(2) . . ?
C5 C6 Ru1 73.8(2) . . ?
C1 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
Ru1 C6 H6 128.4 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 C10 114.2(3) . . ?
C4 C8 C9 107.7(4) . . ?
C10 C8 C9 110.7(4) . . ?
C4 C8 H8 108 . . ?
C10 C8 H8 108 . . ?
C9 C8 H8 108 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 119.6(3) . . ?
C12 C11 P1 119.9(3) . . ?
C16 C11 P1 120.5(3) . . ?
C11 C12 C13 120.1(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 120.1(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 119.7(4) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.8(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C11 119.7(4) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?

# 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
####################################################################### 
# 
# 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_peruz1
_database_code_depnum_ccdc_archive 'CCDC 1415725'
_audit_update_record             
;
2015-07-29 deposited with the CCDC.
2015-12-22 downloaded from the CCDC.
;

_audit_creation_date             2015-07-29T11:36:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C49 H42 Cl2 F3 O5 P3 Ru S'
_chemical_formula_moiety         'C48 H42 F3 O5 P3 Ru S, C Cl2'
_chemical_formula_weight         1064.77

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_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                   12.5099(2)
_cell_length_b                   13.2579(2)
_cell_length_c                   28.0827(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.283(2)
_cell_angle_gamma                90
_cell_volume                     4629.68(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)

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

_exptl_crystal_description       prism
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20


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

_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XABS2 (J. Appl. Cryst. 1995, 28, 53-56)'
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  1.00

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

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  OxfordDiffraction,Xcalibur3
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_number            10653
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         4.13
_diffrn_reflns_theta_max         28.9
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.875
_reflns_number_total             10653
_reflns_number_gt                9192
_reflns_threshold_expression     >2sigma(I)

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

_computing_structure_solution    'SIR-97(J. Appl.Cryst.,1993,32,115)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   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)+(0.0560P)²+6.4832P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10653
_refine_ls_number_parameters     594
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1132
_refine_ls_wR_factor_gt          0.1066
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.553
_refine_diff_density_min         -1.439
_refine_diff_density_rms         0.091

#----------------------------------------------------------------------------#
#                   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'
O O 0.0106 0.006 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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'

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
Ru01 Ru 0.280071(15) -0.111116(14) -0.096431(7) 0.01643(7) Uani 1 1 d . . .
Cl1 Cl 0.37160(13) 0.46080(9) 0.07426(5) 0.0772(4) Uani 1 1 d . . .
Cl2A Cl 0.2657(2) 0.48895(13) -0.02366(8) 0.0711(6) Uani 0.6 1 d P . .
Cl2B Cl 0.3701(5) 0.5009(4) -0.0266(2) 0.151(3) Uani 0.4 1 d P . .
P1 P 0.16030(5) -0.21150(5) -0.14750(2) 0.01905(14) Uani 1 1 d . . .
P2 P 0.37303(5) -0.03607(5) -0.15513(2) 0.01777(14) Uani 1 1 d . . .
P3 P 0.16694(5) 0.02039(5) -0.08793(2) 0.01773(14) Uani 1 1 d . . .
S1 S -0.07385(5) 0.23690(5) -0.08174(3) 0.02435(15) Uani 1 1 d . . .
O1 O 0.04658(15) -0.01464(15) -0.08177(8) 0.0240(4) Uani 1 1 d . . .
O2 O 0.15537(16) 0.10642(15) -0.12846(7) 0.0230(4) Uani 1 1 d . . .
O3 O -0.07007(18) 0.14572(16) -0.05340(8) 0.0335(5) Uani 1 1 d . . .
O4 O 0.02606(17) 0.25873(15) -0.10134(8) 0.0335(5) Uani 1 1 d . . .
O5 O -0.12652(19) 0.32094(16) -0.06240(9) 0.0383(5) Uani 1 1 d . . .
F1 F -0.12386(19) 0.12420(17) -0.15712(9) 0.0561(6) Uani 1 1 d . . .
F2 F -0.1741(2) 0.2780(2) -0.16557(9) 0.0719(8) Uani 1 1 d . . .
F3 F -0.25931(17) 0.1766(2) -0.12378(11) 0.0757(8) Uani 1 1 d . . .
C1 C 0.2985(2) -0.2409(2) -0.04469(11) 0.0266(6) Uani 1 1 d . . .
H1 H 0.2536 -0.297 -0.0476 0.032 Uiso 1 1 calc R . .
C2 C 0.2798(2) -0.1523(2) -0.01886(10) 0.0262(6) Uani 1 1 d . . .
H2 H 0.2215 -0.1397 -0.0019 0.031 Uiso 1 1 calc R . .
C3 C 0.3684(2) -0.0853(2) -0.02387(10) 0.0232(5) Uani 1 1 d . . .
H3 H 0.3771 -0.0211 -0.0107 0.028 Uiso 1 1 calc R . .
C4 C 0.4398(2) -0.1338(2) -0.05219(10) 0.0235(5) Uani 1 1 d . . .
H4 H 0.5038 -0.1069 -0.0606 0.028 Uiso 1 1 calc R . .
C5 C 0.3972(2) -0.2309(2) -0.06564(10) 0.0258(6) Uani 1 1 d . . .
H5 H 0.4278 -0.2785 -0.0844 0.031 Uiso 1 1 calc R . .
C6 C 0.2417(2) -0.2997(2) -0.17904(10) 0.0230(5) Uani 1 1 d . . .
C7 C 0.2928(2) -0.3813(2) -0.15431(12) 0.0302(6) Uani 1 1 d . . .
H7 H 0.2791 -0.3951 -0.1231 0.036 Uiso 1 1 calc R . .
C8 C 0.3642(3) -0.4422(2) -0.17635(14) 0.0406(8) Uani 1 1 d . . .
H8 H 0.3982 -0.4959 -0.1596 0.049 Uiso 1 1 calc R . .
C9 C 0.3843(3) -0.4229(3) -0.22271(14) 0.0447(9) Uani 1 1 d . . .
H9 H 0.4314 -0.464 -0.2373 0.054 Uiso 1 1 calc R . .
C10 C 0.3346(2) -0.3425(3) -0.24776(12) 0.0365(7) Uani 1 1 d . . .
H10 H 0.3488 -0.3294 -0.279 0.044 Uiso 1 1 calc R . .
C11 C 0.2631(2) -0.2811(2) -0.22598(11) 0.0258(6) Uani 1 1 d . . .
H11 H 0.2296 -0.2274 -0.2429 0.031 Uiso 1 1 calc R . .
C12 C 0.0786(2) -0.2984(2) -0.11499(10) 0.0236(5) Uani 1 1 d . . .
C13 C 0.0588(2) -0.3979(2) -0.13060(12) 0.0310(6) Uani 1 1 d . . .
H13 H 0.0842 -0.42 -0.1587 0.037 Uiso 1 1 calc R . .
C14 C 0.0015(3) -0.4639(2) -0.10430(12) 0.0367(7) Uani 1 1 d . . .
H14 H -0.0105 -0.53 -0.1146 0.044 Uiso 1 1 calc R . .
C15 C -0.0377(3) -0.4306(3) -0.06270(13) 0.0383(8) Uani 1 1 d . . .
H15 H -0.0744 -0.475 -0.0447 0.046 Uiso 1 1 calc R . .
C16 C -0.0225(2) -0.3318(2) -0.04796(12) 0.0337(7) Uani 1 1 d . . .
H16 H -0.0515 -0.3092 -0.0208 0.04 Uiso 1 1 calc R . .
C17 C 0.0362(2) -0.2657(2) -0.07363(11) 0.0272(6) Uani 1 1 d . . .
H17 H 0.0472 -0.1996 -0.0632 0.033 Uiso 1 1 calc R . .
C18 C 0.0568(2) -0.1716(2) -0.19610(10) 0.0207(5) Uani 1 1 d . . .
C19 C 0.0187(2) -0.2403(2) -0.23154(11) 0.0280(6) Uani 1 1 d . . .
H19 H 0.0468 -0.3053 -0.2309 0.034 Uiso 1 1 calc R . .
C20 C -0.0609(2) -0.2131(2) -0.26800(11) 0.0330(7) Uani 1 1 d . . .
H20 H -0.0844 -0.2594 -0.2918 0.04 Uiso 1 1 calc R . .
C21 C -0.1050(2) -0.1171(2) -0.26882(11) 0.0313(7) Uani 1 1 d . . .
H21 H -0.1577 -0.0987 -0.2932 0.038 Uiso 1 1 calc R . .
C22 C -0.0701(2) -0.0489(2) -0.23324(11) 0.0284(6) Uani 1 1 d . . .
H22 H -0.1005 0.0152 -0.2334 0.034 Uiso 1 1 calc R . .
C23 C 0.0103(2) -0.0757(2) -0.19708(10) 0.0247(6) Uani 1 1 d . . .
H23 H 0.0333 -0.0292 -0.1734 0.03 Uiso 1 1 calc R . .
C24 C 0.3192(2) -0.02621(19) -0.21859(9) 0.0204(5) Uani 1 1 d . . .
C25 C 0.2226(2) 0.0251(2) -0.23081(11) 0.0269(6) Uani 1 1 d . . .
H25 H 0.1845 0.0501 -0.2067 0.032 Uiso 1 1 calc R . .
C26 C 0.1828(2) 0.0393(3) -0.27823(11) 0.0325(7) Uani 1 1 d . . .
H26 H 0.1185 0.0739 -0.2858 0.039 Uiso 1 1 calc R . .
C27 C 0.2388(2) 0.0021(2) -0.31491(11) 0.0316(6) Uani 1 1 d . . .
H27 H 0.2126 0.0123 -0.3468 0.038 Uiso 1 1 calc R . .
C28 C 0.3334(2) -0.0499(2) -0.30301(10) 0.0288(6) Uani 1 1 d . . .
H28 H 0.3708 -0.0756 -0.3272 0.035 Uiso 1 1 calc R . .
C29 C 0.3737(2) -0.0644(2) -0.25553(10) 0.0245(6) Uani 1 1 d . . .
H29 H 0.4375 -0.0998 -0.2482 0.029 Uiso 1 1 calc R . .
C30 C 0.5042(2) -0.0966(2) -0.16101(9) 0.0208(5) Uani 1 1 d . . .
C31 C 0.5084(2) -0.2012(2) -0.16773(10) 0.0248(6) Uani 1 1 d . . .
H31 H 0.4473 -0.2399 -0.1652 0.03 Uiso 1 1 calc R . .
C32 C 0.6023(2) -0.2481(2) -0.17815(11) 0.0304(6) Uani 1 1 d . . .
H32 H 0.6035 -0.3175 -0.1828 0.036 Uiso 1 1 calc R . .
C33 C 0.6947(2) -0.1913(3) -0.18164(11) 0.0334(7) Uani 1 1 d . . .
H33 H 0.7575 -0.2224 -0.189 0.04 Uiso 1 1 calc R . .
C34 C 0.6924(2) -0.0885(3) -0.17410(12) 0.0322(7) Uani 1 1 d . . .
H34 H 0.7544 -0.0506 -0.1757 0.039 Uiso 1 1 calc R . .
C35 C 0.5977(2) -0.0408(2) -0.16401(10) 0.0253(6) Uani 1 1 d . . .
H35 H 0.5971 0.0287 -0.1593 0.03 Uiso 1 1 calc R . .
C36 C 0.4160(2) 0.09532(19) -0.14198(10) 0.0202(5) Uani 1 1 d . . .
C37 C 0.4001(3) 0.1729(2) -0.17538(12) 0.0353(7) Uani 1 1 d . . .
H37 H 0.3656 0.1595 -0.2057 0.042 Uiso 1 1 calc R . .
C38 C 0.4353(3) 0.2702(2) -0.16380(14) 0.0462(9) Uani 1 1 d . . .
H38 H 0.4239 0.3216 -0.1863 0.055 Uiso 1 1 calc R . .
C39 C 0.4875(3) 0.2909(2) -0.11872(12) 0.0354(7) Uani 1 1 d . . .
H39 H 0.5098 0.3563 -0.1108 0.042 Uiso 1 1 calc R . .
C40 C 0.5063(2) 0.2140(2) -0.08565(11) 0.0311(6) Uani 1 1 d . . .
H40 H 0.5433 0.227 -0.0557 0.037 Uiso 1 1 calc R . .
C41 C 0.4700(2) 0.1179(2) -0.09716(11) 0.0276(6) Uani 1 1 d . . .
H41 H 0.4818 0.0669 -0.0745 0.033 Uiso 1 1 calc R . .
C42 C 0.2016(2) 0.09431(19) -0.03371(10) 0.0206(5) Uani 1 1 d . . .
C43 C 0.1662(2) 0.0640(2) 0.00959(10) 0.0275(6) Uani 1 1 d . . .
H43 H 0.1196 0.0095 0.0103 0.033 Uiso 1 1 calc R . .
C44 C 0.2004(3) 0.1152(3) 0.05149(12) 0.0352(7) Uani 1 1 d . . .
H44 H 0.1764 0.0951 0.0802 0.042 Uiso 1 1 calc R . .
C45 C 0.2701(3) 0.1959(3) 0.05085(12) 0.0373(7) Uani 1 1 d . . .
H45 H 0.2943 0.2289 0.0792 0.045 Uiso 1 1 calc R . .
C46 C 0.3039(2) 0.2276(2) 0.00799(12) 0.0332(7) Uani 1 1 d . . .
H46 H 0.3502 0.2824 0.0075 0.04 Uiso 1 1 calc R . .
C47 C 0.2688(2) 0.1777(2) -0.03433(11) 0.0257(6) Uani 1 1 d . . .
H47 H 0.2903 0.2002 -0.0632 0.031 Uiso 1 1 calc R . .
C48 C -0.1631(3) 0.2021(3) -0.13479(13) 0.0404(8) Uani 1 1 d . . .
C49 C 0.3197(5) 0.5358(6) 0.0294(2) 0.098(2) Uani 1 1 d . . .
HO1 H 0.017(3) 0.026(3) -0.0734(14) 0.034(11) Uiso 1 1 d . . .
HO2 H 0.123(3) 0.149(3) -0.1220(16) 0.052(13) Uiso 1 1 d . . .



#----------------------------------------------------------------------------#
#                   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
Ru01 C3 2.236(3) . ?
Ru01 C2 2.246(3) . ?
Ru01 C1 2.248(3) . ?
Ru01 C4 2.255(3) . ?
Ru01 C5 2.268(3) . ?
Ru01 P3 2.2745(7) . ?
Ru01 P2 2.3408(7) . ?
Ru01 P1 2.3670(7) . ?
Cl1 C49 1.678(6) . ?
Cl2A Cl2B 1.327(6) . ?
Cl2A C49 1.687(7) . ?
Cl2B C49 1.819(7) . ?
P1 C6 1.840(3) . ?
P1 C12 1.847(3) . ?
P1 C18 1.852(3) . ?
P2 C24 1.839(3) . ?
P2 C36 1.848(3) . ?
P2 C30 1.851(3) . ?
P3 O1 1.603(2) . ?
P3 O2 1.607(2) . ?
P3 C42 1.823(3) . ?
S1 O5 1.431(2) . ?
S1 O3 1.445(2) . ?
S1 O4 1.449(2) . ?
S1 C48 1.820(3) . ?
O1 HO1 0.71(4) . ?
O2 HO2 0.73(4) . ?
F1 C48 1.330(4) . ?
F2 C48 1.323(4) . ?
F3 C48 1.320(4) . ?
C1 C2 1.413(4) . ?
C1 C5 1.431(4) . ?
C1 H1 0.93 . ?
C2 C3 1.439(4) . ?
C2 H2 0.93 . ?
C3 C4 1.414(4) . ?
C3 H3 0.93 . ?
C4 C5 1.429(4) . ?
C4 H4 0.93 . ?
C5 H5 0.93 . ?
C6 C11 1.396(4) . ?
C6 C7 1.402(4) . ?
C7 C8 1.398(4) . ?
C7 H7 0.93 . ?
C8 C9 1.377(6) . ?
C8 H8 0.93 . ?
C9 C10 1.387(5) . ?
C9 H9 0.93 . ?
C10 C11 1.399(4) . ?
C10 H10 0.93 . ?
C11 H11 0.93 . ?
C12 C17 1.398(4) . ?
C12 C13 1.403(4) . ?
C13 C14 1.394(4) . ?
C13 H13 0.93 . ?
C14 C15 1.388(5) . ?
C14 H14 0.93 . ?
C15 C16 1.381(5) . ?
C15 H15 0.93 . ?
C16 C17 1.393(4) . ?
C16 H16 0.93 . ?
C17 H17 0.93 . ?
C18 C19 1.394(4) . ?
C18 C23 1.398(4) . ?
C19 C20 1.396(4) . ?
C19 H19 0.93 . ?
C20 C21 1.386(4) . ?
C20 H20 0.93 . ?
C21 C22 1.383(4) . ?
C21 H21 0.93 . ?
C22 C23 1.395(4) . ?
C22 H22 0.93 . ?
C23 H23 0.93 . ?
C24 C29 1.397(4) . ?
C24 C25 1.397(4) . ?
C25 C26 1.382(4) . ?
C25 H25 0.93 . ?
C26 C27 1.397(4) . ?
C26 H26 0.93 . ?
C27 C28 1.379(4) . ?
C27 H27 0.93 . ?
C28 C29 1.386(4) . ?
C28 H28 0.93 . ?
C29 H29 0.93 . ?
C30 C35 1.395(4) . ?
C30 C31 1.401(4) . ?
C31 C32 1.388(4) . ?
C31 H31 0.93 . ?
C32 C33 1.391(4) . ?
C32 H32 0.93 . ?
C33 C34 1.381(5) . ?
C33 H33 0.93 . ?
C34 C35 1.398(4) . ?
C34 H34 0.93 . ?
C35 H35 0.93 . ?
C36 C37 1.391(4) . ?
C36 C41 1.394(4) . ?
C37 C38 1.391(4) . ?
C37 H37 0.93 . ?
C38 C39 1.387(5) . ?
C38 H38 0.93 . ?
C39 C40 1.382(4) . ?
C39 H39 0.93 . ?
C40 C41 1.380(4) . ?
C40 H40 0.93 . ?
C41 H41 0.93 . ?
C42 C47 1.391(4) . ?
C42 C43 1.398(4) . ?
C43 C44 1.385(4) . ?
C43 H43 0.93 . ?
C44 C45 1.381(5) . ?
C44 H44 0.93 . ?
C45 C46 1.384(5) . ?
C45 H45 0.93 . ?
C46 C47 1.388(4) . ?
C46 H46 0.93 . ?
C47 H47 0.93 . ?

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
C3 Ru01 C2 37.45(10) . . ?
C3 Ru01 C1 61.47(10) . . ?
C2 Ru01 C1 36.66(11) . . ?
C3 Ru01 C4 36.71(10) . . ?
C2 Ru01 C4 61.86(10) . . ?
C1 Ru01 C4 61.30(10) . . ?
C3 Ru01 C5 61.66(10) . . ?
C2 Ru01 C5 61.91(11) . . ?
C1 Ru01 C5 36.95(11) . . ?
C4 Ru01 C5 36.84(10) . . ?
C3 Ru01 P3 92.18(7) . . ?
C2 Ru01 P3 91.02(8) . . ?
C1 Ru01 P3 122.68(8) . . ?
C4 Ru01 P3 124.63(7) . . ?
C5 Ru01 P3 151.71(8) . . ?
C3 Ru01 P2 110.05(7) . . ?
C2 Ru01 P2 147.12(7) . . ?
C1 Ru01 P2 139.19(8) . . ?
C4 Ru01 P2 88.05(7) . . ?
C5 Ru01 P2 102.48(8) . . ?
P3 Ru01 P2 96.37(2) . . ?
C3 Ru01 P1 148.80(7) . . ?
C2 Ru01 P1 112.52(8) . . ?
C1 Ru01 P1 88.55(7) . . ?
C4 Ru01 P1 136.31(7) . . ?
C5 Ru01 P1 100.20(7) . . ?
P3 Ru01 P1 97.74(2) . . ?
P2 Ru01 P1 98.20(2) . . ?
Cl2B Cl2A C49 73.2(4) . . ?
Cl2A Cl2B C49 62.6(3) . . ?
C6 P1 C12 101.91(13) . . ?
C6 P1 C18 101.86(12) . . ?
C12 P1 C18 99.36(12) . . ?
C6 P1 Ru01 107.59(8) . . ?
C12 P1 Ru01 113.53(9) . . ?
C18 P1 Ru01 129.11(9) . . ?
C24 P2 C36 101.21(12) . . ?
C24 P2 C30 100.28(12) . . ?
C36 P2 C30 100.68(12) . . ?
C24 P2 Ru01 123.72(9) . . ?
C36 P2 Ru01 114.58(9) . . ?
C30 P2 Ru01 113.09(9) . . ?
O1 P3 O2 105.62(11) . . ?
O1 P3 C42 101.89(12) . . ?
O2 P3 C42 101.82(12) . . ?
O1 P3 Ru01 113.07(8) . . ?
O2 P3 Ru01 118.59(8) . . ?
C42 P3 Ru01 113.96(8) . . ?
O5 S1 O3 115.52(14) . . ?
O5 S1 O4 116.15(13) . . ?
O3 S1 O4 113.50(13) . . ?
O5 S1 C48 103.96(15) . . ?
O3 S1 C48 102.65(16) . . ?
O4 S1 C48 102.52(16) . . ?
P3 O1 HO1 110(3) . . ?
P3 O2 HO2 113(4) . . ?
C2 C1 C5 109.5(2) . . ?
C2 C1 Ru01 71.62(15) . . ?
C5 C1 Ru01 72.29(15) . . ?
C2 C1 H1 125.3 . . ?
C5 C1 H1 125.3 . . ?
Ru01 C1 H1 122.4 . . ?
C1 C2 C3 106.9(2) . . ?
C1 C2 Ru01 71.72(16) . . ?
C3 C2 Ru01 70.87(15) . . ?
C1 C2 H2 126.6 . . ?
C3 C2 H2 126.6 . . ?
Ru01 C2 H2 122.6 . . ?
C4 C3 C2 108.4(2) . . ?
C4 C3 Ru01 72.39(15) . . ?
C2 C3 Ru01 71.67(15) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Ru01 C3 H3 121.8 . . ?
C3 C4 C5 108.5(2) . . ?
C3 C4 Ru01 70.90(15) . . ?
C5 C4 Ru01 72.07(15) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
Ru01 C4 H4 122.9 . . ?
C4 C5 C1 106.7(3) . . ?
C4 C5 Ru01 71.09(15) . . ?
C1 C5 Ru01 70.76(15) . . ?
C4 C5 H5 126.6 . . ?
C1 C5 H5 126.6 . . ?
Ru01 C5 H5 123.2 . . ?
C11 C6 C7 118.7(3) . . ?
C11 C6 P1 121.0(2) . . ?
C7 C6 P1 119.9(2) . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C11 119.9(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C6 C11 C10 120.5(3) . . ?
C6 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C17 C12 C13 118.8(3) . . ?
C17 C12 P1 119.9(2) . . ?
C13 C12 P1 121.3(2) . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 120.3(3) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
C19 C18 C23 118.1(2) . . ?
C19 C18 P1 119.7(2) . . ?
C23 C18 P1 122.0(2) . . ?
C18 C19 C20 121.0(3) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120 . . ?
C19 C20 H20 120 . . ?
C22 C21 C20 119.7(3) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C18 120.8(3) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
C29 C24 C25 118.3(2) . . ?
C29 C24 P2 122.5(2) . . ?
C25 C24 P2 119.2(2) . . ?
C26 C25 C24 120.9(3) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 118.9(3) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C29 120.9(3) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C28 C29 C24 120.6(3) . . ?
C28 C29 H29 119.7 . . ?
C24 C29 H29 119.7 . . ?
C35 C30 C31 118.2(2) . . ?
C35 C30 P2 122.2(2) . . ?
C31 C30 P2 119.2(2) . . ?
C32 C31 C30 121.1(3) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C33 120.1(3) . . ?
C31 C32 H32 120 . . ?
C33 C32 H32 120 . . ?
C34 C33 C32 119.5(3) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C33 C34 C35 120.7(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C30 C35 C34 120.4(3) . . ?
C30 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C41 118.0(2) . . ?
C37 C36 P2 123.0(2) . . ?
C41 C36 P2 119.0(2) . . ?
C36 C37 C38 120.7(3) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C39 C38 C37 120.2(3) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C40 C39 C38 119.8(3) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C41 C40 C39 119.8(3) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C36 121.6(3) . . ?
C40 C41 H41 119.2 . . ?
C36 C41 H41 119.2 . . ?
C47 C42 C43 119.3(3) . . ?
C47 C42 P3 120.4(2) . . ?
C43 C42 P3 120.2(2) . . ?
C44 C43 C42 120.0(3) . . ?
C44 C43 H43 120 . . ?
C42 C43 H43 120 . . ?
C45 C44 C43 120.4(3) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 120.0(3) . . ?
C44 C45 H45 120 . . ?
C46 C45 H45 120 . . ?
C45 C46 C47 120.1(3) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C46 C47 C42 120.2(3) . . ?
C46 C47 H47 119.9 . . ?
C42 C47 H47 119.9 . . ?
F3 C48 F2 108.4(3) . . ?
F3 C48 F1 107.7(3) . . ?
F2 C48 F1 107.4(3) . . ?
F3 C48 S1 111.5(3) . . ?
F2 C48 S1 110.7(2) . . ?
F1 C48 S1 111.0(2) . . ?
Cl1 C49 Cl2A 122.0(5) . . ?
Cl1 C49 Cl2B 110.9(3) . . ?
Cl2A C49 Cl2B 44.3(3) . . ?

# 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
