# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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.
#
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#  fide research purposes only. It may contain copyright material
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H48 B Cl2  N O P2 Ru, C3H6Cl6 BF4'
_chemical_formula_sum            'C62 H54 B Cl8 F4 N O P2 Ru'
_chemical_formula_weight         1362.48

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.818(3)
_cell_length_b                   14.788(3)
_cell_length_c                   16.847(3)
_cell_angle_alpha                72.67(3)
_cell_angle_beta                 86.64(3)
_cell_angle_gamma                84.12(3)
_cell_volume                     3031.1(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      6.07
_cell_measurement_theta_max      54.96

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6253
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23927
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10655
_reflns_number_gt                8587
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1488P)²+11.9525P] 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         10655
_refine_ls_number_parameters     721
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.2180
_refine_ls_wR_factor_gt          0.1792
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.33135(3) 0.32738(3) 0.39448(2) 0.02061(16) Uani 1 1 d . . .
P1 P 0.21884(11) 0.20898(9) 0.41016(8) 0.0242(3) Uani 1 1 d . . .
Cl2 Cl 0.21244(10) 0.42014(9) 0.46167(7) 0.0251(3) Uani 1 1 d . . .
Cl1 Cl 0.38973(11) 0.23799(9) 0.53241(7) 0.0282(3) Uani 1 1 d . . .
O1 O 0.4567(3) 0.2454(3) 0.3584(2) 0.0262(8) Uani 1 1 d . . .
P2 P 0.19056(11) 0.60812(9) 0.18849(8) 0.0234(3) Uani 1 1 d . . .
C660 C 0.1808(4) 0.5665(4) 0.0993(3) 0.0280(11) Uani 1 1 d . . .
C2 C 0.2810(4) 0.5292(3) 0.2626(3) 0.0207(10) Uani 1 1 d . . .
C6 C 0.5934(4) 0.5473(4) 0.4112(3) 0.0311(12) Uani 1 1 d . . .
H6A H 0.6407 0.5865 0.4205 0.037 Uiso 1 1 calc R . .
C121 C 0.1431(5) 0.1937(4) 0.5749(4) 0.0338(13) Uani 1 1 d . . .
H12A H 0.1706 0.2514 0.5682 0.041 Uiso 1 1 calc R . .
C12 C 0.1557(4) 0.1516(4) 0.5109(3) 0.0275(11) Uani 1 1 d . . .
C13 C 0.0612(4) 0.6093(4) 0.2362(3) 0.0259(11) Uani 1 1 d . . .
C16 C 0.3475(4) 0.0409(4) 0.4460(3) 0.0310(12) Uani 1 1 d . . .
H16A H 0.3393 0.0432 0.5006 0.037 Uiso 1 1 calc R . .
C3 C 0.3509(4) 0.5699(4) 0.2947(3) 0.0249(11) Uani 1 1 d . . .
H3A H 0.3454 0.6360 0.2772 0.030 Uiso 1 1 calc R . .
N1 N 0.4460(3) 0.4295(3) 0.3891(3) 0.0242(9) Uani 1 1 d . . .
C20 C 0.4152(5) -0.0308(5) 0.4274(4) 0.0428(15) Uani 1 1 d . . .
H20A H 0.4515 -0.0763 0.4697 0.051 Uiso 1 1 calc R . .
C7 C 0.6087(4) 0.4499(4) 0.4423(3) 0.0324(12) Uani 1 1 d . . .
H7A H 0.6695 0.4216 0.4703 0.039 Uiso 1 1 calc R . .
C22 C 0.1004(5) 0.2438(4) 0.3478(3) 0.0352(13) Uani 1 1 d . . .
C23 C 0.2328(4) 0.7264(4) 0.1578(3) 0.0286(12) Uani 1 1 d . . .
C1 C 0.2595(4) 0.4280(4) 0.2853(3) 0.0224(10) Uani 1 1 d . . .
H1A H 0.1837 0.4228 0.2872 0.027 Uiso 1 1 calc R . .
C4 C 0.4336(4) 0.5250(4) 0.3527(3) 0.0235(10) Uani 1 1 d . . .
C8 C 0.5336(4) 0.3942(4) 0.4317(3) 0.0272(11) Uani 1 1 d . . .
H8A H 0.5444 0.3287 0.4555 0.033 Uiso 1 1 calc R . .
C29 C 0.0619(5) 0.0220(4) 0.5962(4) 0.0418(15) Uani 1 1 d . . .
H29A H 0.0363 -0.0367 0.6038 0.050 Uiso 1 1 calc R . .
C30 C 0.0906(5) 0.1511(4) 0.6478(4) 0.0375(14) Uani 1 1 d . . .
H30A H 0.0831 0.1798 0.6903 0.045 Uiso 1 1 calc R . .
C31 C 0.0503(5) 0.5893(4) 0.3210(4) 0.0362(13) Uani 1 1 d . . .
H31A H 0.1089 0.5723 0.3541 0.043 Uiso 1 1 calc R . .
C33 C 0.0366(5) 0.3220(4) 0.3590(4) 0.0392(14) Uani 1 1 d . . .
H33A H 0.0565 0.3533 0.3954 0.047 Uiso 1 1 calc R . .
C34 C 0.0485(5) 0.0648(5) 0.6583(4) 0.0429(15) Uani 1 1 d . . .
H34A H 0.0117 0.0365 0.7072 0.052 Uiso 1 1 calc R . .
C36 C 0.1366(5) 0.4811(4) 0.1103(4) 0.0372(13) Uani 1 1 d . . .
H36A H 0.1122 0.4473 0.1628 0.045 Uiso 1 1 calc R . .
C5 C 0.5042(4) 0.5845(4) 0.3653(3) 0.0292(12) Uani 1 1 d . . .
H5A H 0.4915 0.6500 0.3427 0.035 Uiso 1 1 calc R . .
C40 C 0.3082(5) 0.1053(4) 0.3009(4) 0.0356(13) Uani 1 1 d . . .
H40A H 0.2736 0.1514 0.2581 0.043 Uiso 1 1 calc R . .
C42 C 0.2145(5) 0.6172(5) 0.0206(4) 0.0439(15) Uani 1 1 d . . .
H42A H 0.2417 0.6755 0.0121 0.053 Uiso 1 1 calc R . .
C44 C 0.1719(5) 0.7989(4) 0.1809(4) 0.0412(14) Uani 1 1 d . . .
H44A H 0.1095 0.7874 0.2116 0.049 Uiso 1 1 calc R . .
C45 C 0.2087(6) 0.8902(5) 0.1557(5) 0.0558(19) Uani 1 1 d . . .
H45A H 0.1699 0.9393 0.1710 0.067 Uiso 1 1 calc R . .
C46 C -0.0508(5) 0.5949(5) 0.3571(4) 0.0434(15) Uani 1 1 d . . .
H46A H -0.0596 0.5793 0.4146 0.052 Uiso 1 1 calc R . .
C49 C 0.3260(5) 0.7456(4) 0.1131(4) 0.0387(14) Uani 1 1 d . . .
H49A H 0.3681 0.6969 0.0994 0.046 Uiso 1 1 calc R . .
C51 C 0.1133(5) 0.0655(4) 0.5222(4) 0.0357(13) Uani 1 1 d . . .
H51A H 0.1195 0.0370 0.4797 0.043 Uiso 1 1 calc R . .
C52 C -0.1241(5) 0.6440(5) 0.2210(5) 0.0440(15) Uani 1 1 d . . .
H52A H -0.1823 0.6628 0.1875 0.053 Uiso 1 1 calc R . .
C53 C -0.1369(5) 0.6232(5) 0.3075(4) 0.0441(16) Uani 1 1 d . . .
H53A H -0.2035 0.6286 0.3315 0.053 Uiso 1 1 calc R . .
C54 C 0.2922(5) 0.1088(4) 0.3834(3) 0.0294(12) Uani 1 1 d . . .
C55 C 0.1289(6) 0.4462(5) 0.0429(5) 0.0494(17) Uani 1 1 d . . .
H55A H 0.0999 0.3890 0.0501 0.059 Uiso 1 1 calc R . .
C56 C 0.3570(6) 0.8377(5) 0.0884(4) 0.0478(17) Uani 1 1 d . . .
H56A H 0.4184 0.8508 0.0567 0.057 Uiso 1 1 calc R . .
C57 C 0.3747(6) 0.0340(5) 0.2830(4) 0.0460(16) Uani 1 1 d . . .
H57A H 0.3836 0.0316 0.2285 0.055 Uiso 1 1 calc R . .
C58 C 0.2975(6) 0.9084(5) 0.1105(5) 0.0505(18) Uani 1 1 d . . .
H58A H 0.3188 0.9697 0.0942 0.061 Uiso 1 1 calc R . .
C59 C -0.0257(5) 0.6365(4) 0.1858(4) 0.0325(12) Uani 1 1 d . . .
H59A H -0.0170 0.6495 0.1285 0.039 Uiso 1 1 calc R . .
C60 C -0.0562(5) 0.3532(5) 0.3162(5) 0.0539(19) Uani 1 1 d . . .
H60A H -0.0973 0.4060 0.3233 0.065 Uiso 1 1 calc R . .
C61 C 0.4284(6) -0.0342(5) 0.3460(5) 0.0494(17) Uani 1 1 d . . .
H61A H 0.4731 -0.0821 0.3337 0.059 Uiso 1 1 calc R . .
C66 C -0.0266(7) 0.2284(6) 0.2528(5) 0.063(2) Uani 1 1 d . . .
H66A H -0.0483 0.1969 0.2174 0.075 Uiso 1 1 calc R . .
C69 C -0.0875(7) 0.3064(6) 0.2634(5) 0.066(2) Uani 1 1 d . . .
H69A H -0.1496 0.3275 0.2349 0.079 Uiso 1 1 calc R . .
C80 C 0.0669(6) 0.1960(5) 0.2941(4) 0.0457(16) Uani 1 1 d . . .
H80A H 0.1072 0.1431 0.2863 0.055 Uiso 1 1 calc R . .
C9 C 0.3142(4) 0.3511(3) 0.2626(3) 0.0247(11) Uani 1 1 d . . .
H9A H 0.2656 0.3090 0.2525 0.030 Uiso 1 1 calc R . .
C11 C 0.4822(4) 0.2592(4) 0.2835(3) 0.0256(11) Uani 1 1 d . . .
C015 C 0.4854(5) 0.4240(4) 0.1864(3) 0.0324(13) Uani 1 1 d . . .
C10 C 0.4212(4) 0.3385(4) 0.2206(3) 0.0282(12) Uani 1 1 d . . .
H10A H 0.4095 0.3146 0.1738 0.034 Uiso 1 1 calc R . .
C013 C 0.5707(4) 0.2001(4) 0.2593(3) 0.0295(12) Uani 1 1 d . . .
C012 C 0.5727(5) 0.4368(5) 0.2257(4) 0.0384(14) Uani 1 1 d . . .
H01A H 0.5938 0.3922 0.2752 0.046 Uiso 1 1 calc R . .
C011 C 0.6027(5) 0.2133(5) 0.1769(4) 0.0411(15) Uani 1 1 d . . .
H01B H 0.5687 0.2617 0.1353 0.049 Uiso 1 1 calc R . .
C09 C 0.4569(5) 0.4894(4) 0.1108(4) 0.0420(15) Uani 1 1 d . . .
H09A H 0.3994 0.4813 0.0831 0.050 Uiso 1 1 calc R . .
C08 C 0.6196(5) 0.1255(5) 0.3209(4) 0.0468(17) Uani 1 1 d . . .
H08A H 0.5977 0.1148 0.3763 0.056 Uiso 1 1 calc R . .
C07 C 0.6845(6) 0.1556(5) 0.1558(4) 0.0494(17) Uani 1 1 d . . .
H07A H 0.7061 0.1656 0.1004 0.059 Uiso 1 1 calc R . .
C06 C 0.5994(7) 0.5815(5) 0.1174(6) 0.066(3) Uani 1 1 d . . .
H06A H 0.6358 0.6350 0.0951 0.080 Uiso 1 1 calc R . .
C05 C 0.7338(6) 0.0827(6) 0.2174(5) 0.0541(18) Uani 1 1 d . . .
H05A H 0.7894 0.0442 0.2035 0.065 Uiso 1 1 calc R . .
C04 C 0.6292(6) 0.5158(5) 0.1914(5) 0.056(2) Uani 1 1 d . . .
H04A H 0.6869 0.5242 0.2185 0.067 Uiso 1 1 calc R . .
C03 C 0.7011(6) 0.0670(6) 0.2993(5) 0.064(2) Uani 1 1 d . . .
H03A H 0.7338 0.0171 0.3404 0.077 Uiso 1 1 calc R . .
C02 C 0.2074(7) 0.5801(7) -0.0461(4) 0.063(2) Uani 1 1 d . . .
H02A H 0.2323 0.6128 -0.0987 0.075 Uiso 1 1 calc R . .
C01 C 0.1646(6) 0.4972(7) -0.0345(5) 0.063(2) Uani 1 1 d . . .
H01C H 0.1592 0.4742 -0.0797 0.075 Uiso 1 1 calc R . .
Cl1B Cl -0.4329(2) 0.97023(17) 0.10940(15) 0.0804(7) Uani 1 1 d . . .
Cl1A Cl -0.3583(2) 0.81333(18) 0.25070(14) 0.0817(7) Uani 1 1 d . . .
Cl1F Cl 0.2259(3) 0.8014(2) 0.54278(18) 0.1034(10) Uani 1 1 d . . .
F4 F 0.2392(4) 1.2531(3) -0.0179(2) 0.0549(10) Uani 1 1 d . . .
Cl1E Cl 0.2207(6) 0.7338(4) 0.4011(3) 0.229(4) Uani 1 1 d . . .
F3 F 0.2991(9) 1.2707(4) 0.0967(5) 0.181(5) Uani 1 1 d . . .
F2 F 0.2564(8) 1.1342(5) 0.1016(5) 0.147(4) Uani 1 1 d . . .
B1 B 0.2948(8) 1.2123(6) 0.0545(5) 0.051(2) Uani 1 1 d . . .
C010 C 0.5154(7) 0.5672(5) 0.0768(5) 0.058(2) Uani 1 1 d . . .
H01D H 0.4972 0.6102 0.0258 0.069 Uiso 1 1 calc R . .
F1 F 0.3913(8) 1.1810(12) 0.0350(6) 0.243(8) Uani 1 1 d . . .
C1B C 0.1920(14) 0.8231(10) 0.4430(13) 0.185(10) Uani 1 1 d . . .
H1BA H 0.1169 0.8404 0.4398 0.222 Uiso 1 1 calc R . .
H1BB H 0.2264 0.8777 0.4093 0.222 Uiso 1 1 calc R . .
C1A C -0.3645(10) 0.8563(10) 0.1441(6) 0.112(5) Uani 1 1 d . . .
H1AA H -0.3987 0.8123 0.1239 0.135 Uiso 1 1 calc R . .
H1AB H -0.2937 0.8592 0.1203 0.135 Uiso 1 1 calc R . .
Cl1C Cl -0.0847(3) 0.8999(2) 0.1064(2) 0.1060(9) Uani 1 1 d . . .
Cl1D Cl 0.0422(3) 0.8382(3) -0.0190(2) 0.1306(13) Uani 1 1 d . . .
C1C C -0.0737(9) 0.8995(8) -0.0002(8) 0.108(4) Uani 1 1 d . . .
H1CB H -0.1324 0.8701 -0.0128 0.129 Uiso 1 1 calc R . .
H1CC H -0.0763 0.9645 -0.0363 0.129 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O1 2.085(4) . ?
Ru1 C9 2.164(5) . ?
Ru1 C1 2.176(5) . ?
Ru1 N1 2.192(4) . ?
Ru1 P1 2.3264(15) . ?
Ru1 Cl2 2.4045(15) . ?
Ru1 Cl1 2.4245(15) . ?
P1 C54 1.830(6) . ?
P1 C12 1.837(5) . ?
P1 C22 1.838(6) . ?
O1 C11 1.246(6) . ?
P2 C13 1.800(5) . ?
P2 C23 1.800(5) . ?
P2 C660 1.801(5) . ?
P2 C2 1.814(5) . ?
C660 C42 1.383(8) . ?
C660 C36 1.395(8) . ?
C2 C3 1.348(7) . ?
C2 C1 1.481(7) . ?
C6 C7 1.376(9) . ?
C6 C5 1.389(8) . ?
C121 C30 1.374(8) . ?
C121 C12 1.391(8) . ?
C12 C51 1.392(8) . ?
C13 C31 1.373(8) . ?
C13 C59 1.392(8) . ?
C16 C54 1.391(8) . ?
C16 C20 1.397(9) . ?
C3 C4 1.452(7) . ?
N1 C8 1.342(7) . ?
N1 C4 1.359(7) . ?
C20 C61 1.387(10) . ?
C7 C8 1.380(8) . ?
C22 C33 1.400(9) . ?
C22 C80 1.411(9) . ?
C23 C49 1.383(8) . ?
C23 C44 1.397(9) . ?
C1 C9 1.412(7) . ?
C4 C5 1.391(7) . ?
C29 C34 1.371(10) . ?
C29 C51 1.383(9) . ?
C30 C34 1.395(9) . ?
C31 C46 1.404(9) . ?
C33 C60 1.392(9) . ?
C36 C55 1.393(9) . ?
C40 C57 1.380(9) . ?
C40 C54 1.408(8) . ?
C42 C02 1.401(10) . ?
C44 C45 1.411(9) . ?
C45 C58 1.336(11) . ?
C46 C53 1.376(10) . ?
C49 C56 1.392(9) . ?
C52 C59 1.370(9) . ?
C52 C53 1.401(10) . ?
C55 C01 1.376(11) . ?
C56 C58 1.361(10) . ?
C57 C61 1.386(10) . ?
C60 C69 1.378(12) . ?
C66 C69 1.376(13) . ?
C66 C80 1.390(10) . ?
C9 C10 1.526(8) . ?
C11 C013 1.474(8) . ?
C11 C10 1.510(7) . ?
C015 C012 1.389(9) . ?
C015 C09 1.394(9) . ?
C015 C10 1.527(8) . ?
C013 C011 1.385(8) . ?
C013 C08 1.393(9) . ?
C012 C04 1.394(9) . ?
C011 C07 1.382(9) . ?
C09 C010 1.395(10) . ?
C08 C03 1.389(10) . ?
C07 C05 1.382(10) . ?
C06 C010 1.375(13) . ?
C06 C04 1.379(13) . ?
C05 C03 1.377(10) . ?
C02 C01 1.351(12) . ?
Cl1B C1A 1.766(12) . ?
Cl1A C1A 1.721(11) . ?
Cl1F C1B 1.689(18) . ?
F4 B1 1.391(9) . ?
Cl1E C1B 1.675(14) . ?
F3 B1 1.280(10) . ?
F2 B1 1.315(11) . ?
B1 F1 1.333(13) . ?
Cl1C C1C 1.796(14) . ?
Cl1D C1C 1.724(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
O1 Ru1 C9 74.64(17) . . ?
O1 Ru1 C1 109.99(17) . . ?
C9 Ru1 C1 37.98(19) . . ?
O1 Ru1 N1 85.59(15) . . ?
C9 Ru1 N1 99.36(18) . . ?
C1 Ru1 N1 88.55(18) . . ?
O1 Ru1 P1 91.98(11) . . ?
C9 Ru1 P1 84.61(14) . . ?
C1 Ru1 P1 96.82(14) . . ?
N1 Ru1 P1 174.60(12) . . ?
O1 Ru1 Cl2 166.86(10) . . ?
C9 Ru1 Cl2 117.35(14) . . ?
C1 Ru1 Cl2 80.61(14) . . ?
N1 Ru1 Cl2 86.98(12) . . ?
P1 Ru1 Cl2 94.47(5) . . ?
O1 Ru1 Cl1 82.35(11) . . ?
C9 Ru1 Cl1 154.70(14) . . ?
C1 Ru1 Cl1 167.20(14) . . ?
N1 Ru1 Cl1 89.05(12) . . ?
P1 Ru1 Cl1 85.84(5) . . ?
Cl2 Ru1 Cl1 86.71(5) . . ?
C54 P1 C12 102.9(2) . . ?
C54 P1 C22 108.3(3) . . ?
C12 P1 C22 98.1(3) . . ?
C54 P1 Ru1 108.37(18) . . ?
C12 P1 Ru1 121.97(19) . . ?
C22 P1 Ru1 115.81(18) . . ?
C11 O1 Ru1 120.7(3) . . ?
C13 P2 C23 109.6(3) . . ?
C13 P2 C660 106.5(3) . . ?
C23 P2 C660 110.9(3) . . ?
C13 P2 C2 109.3(2) . . ?
C23 P2 C2 109.3(2) . . ?
C660 P2 C2 111.2(2) . . ?
C42 C660 C36 119.5(5) . . ?
C42 C660 P2 122.0(5) . . ?
C36 C660 P2 118.6(4) . . ?
C3 C2 C1 129.0(5) . . ?
C3 C2 P2 117.1(4) . . ?
C1 C2 P2 113.5(4) . . ?
C7 C6 C5 117.0(5) . . ?
C30 C121 C12 120.9(5) . . ?
C121 C12 C51 118.4(5) . . ?
C121 C12 P1 122.4(4) . . ?
C51 C12 P1 119.0(4) . . ?
C31 C13 C59 121.1(5) . . ?
C31 C13 P2 119.5(4) . . ?
C59 C13 P2 119.3(4) . . ?
C54 C16 C20 120.4(5) . . ?
C2 C3 C4 129.2(5) . . ?
C8 N1 C4 117.2(4) . . ?
C8 N1 Ru1 115.9(3) . . ?
C4 N1 Ru1 126.6(3) . . ?
C61 C20 C16 120.0(6) . . ?
C6 C7 C8 119.9(5) . . ?
C33 C22 C80 118.5(6) . . ?
C33 C22 P1 115.6(5) . . ?
C80 C22 P1 125.7(5) . . ?
C49 C23 C44 119.8(5) . . ?
C49 C23 P2 120.6(4) . . ?
C44 C23 P2 119.7(4) . . ?
C9 C1 C2 130.2(4) . . ?
C9 C1 Ru1 70.5(3) . . ?
C2 C1 Ru1 119.3(3) . . ?
N1 C4 C5 121.2(5) . . ?
N1 C4 C3 122.3(4) . . ?
C5 C4 C3 116.3(5) . . ?
N1 C8 C7 123.5(5) . . ?
C34 C29 C51 120.4(6) . . ?
C121 C30 C34 120.1(6) . . ?
C13 C31 C46 118.9(6) . . ?
C60 C33 C22 120.5(7) . . ?
C29 C34 C30 119.5(6) . . ?
C55 C36 C660 120.1(6) . . ?
C6 C5 C4 120.8(5) . . ?
C57 C40 C54 120.6(6) . . ?
C660 C42 C02 119.4(7) . . ?
C23 C44 C45 117.5(6) . . ?
C58 C45 C44 122.2(7) . . ?
C53 C46 C31 120.2(6) . . ?
C23 C49 C56 120.1(6) . . ?
C29 C51 C12 120.6(6) . . ?
C59 C52 C53 119.8(6) . . ?
C46 C53 C52 120.0(6) . . ?
C16 C54 C40 118.7(5) . . ?
C16 C54 P1 117.7(4) . . ?
C40 C54 P1 122.9(4) . . ?
C01 C55 C36 119.3(7) . . ?
C58 C56 C49 120.2(7) . . ?
C40 C57 C61 120.3(6) . . ?
C45 C58 C56 120.3(6) . . ?
C52 C59 C13 119.9(6) . . ?
C69 C60 C33 120.4(8) . . ?
C57 C61 C20 120.0(6) . . ?
C69 C66 C80 121.3(7) . . ?
C66 C69 C60 119.7(7) . . ?
C66 C80 C22 119.6(7) . . ?
C1 C9 C10 133.1(5) . . ?
C1 C9 Ru1 71.5(3) . . ?
C10 C9 Ru1 110.2(3) . . ?
O1 C11 C013 119.9(5) . . ?
O1 C11 C10 117.7(5) . . ?
C013 C11 C10 122.4(5) . . ?
C012 C015 C09 119.2(6) . . ?
C012 C015 C10 122.9(5) . . ?
C09 C015 C10 117.9(6) . . ?
C11 C10 C9 105.2(4) . . ?
C11 C10 C015 110.9(5) . . ?
C9 C10 C015 119.5(4) . . ?
C011 C013 C08 119.2(5) . . ?
C011 C013 C11 122.0(5) . . ?
C08 C013 C11 118.7(5) . . ?
C015 C012 C04 120.6(7) . . ?
C07 C011 C013 120.8(6) . . ?
C015 C09 C010 119.3(7) . . ?
C03 C08 C013 119.8(6) . . ?
C05 C07 C011 119.6(6) . . ?
C010 C06 C04 119.5(6) . . ?
C03 C05 C07 120.3(6) . . ?
C06 C04 C012 120.1(8) . . ?
C05 C03 C08 120.2(7) . . ?
C01 C02 C42 120.5(7) . . ?
C02 C01 C55 121.1(7) . . ?
F3 B1 F2 109.7(9) . . ?
F3 B1 F1 110.2(11) . . ?
F2 B1 F1 102.7(10) . . ?
F3 B1 F4 112.0(7) . . ?
F2 B1 F4 112.4(7) . . ?
F1 B1 F4 109.4(7) . . ?
C06 C010 C09 121.2(7) . . ?
Cl1E C1B Cl1F 116.3(8) . . ?
Cl1A C1A Cl1B 113.3(6) . . ?
Cl1D C1C Cl1C 110.7(6) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.352
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.196
_database_code_depnum_ccdc_archive 'CCDC 993228'
#######################################################################
#
#                 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_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H46 B Cl2 F4 N O P2 Ru,C4 H8 Cl8'
_chemical_formula_sum            'C58 H54 B Cl10 F4 N O P2 Ru'
_chemical_formula_weight         1385.34

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   13.1474(8)
_cell_length_b                   13.1912(7)
_cell_length_c                   20.2329(12)
_cell_angle_alpha                80.722(5)
_cell_angle_beta                 87.504(5)
_cell_angle_gamma                63.196(6)
_cell_volume                     3089.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173.0
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.7180
_cell_measurement_theta_max      29.1156

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1404
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92777
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173
_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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23097
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10874
_reflns_number_gt                8857
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)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         10874
_refine_ls_number_parameters     703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1808
_refine_ls_wR_factor_gt          0.1691
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru -0.21940(3) 1.96677(3) 0.695515(17) 0.01768(14) Uani 1 1 d . . .
Cl2 Cl -0.21396(11) 1.78945(10) 0.67829(6) 0.0272(3) Uani 1 1 d . . .
P1 P -0.41361(10) 2.04007(10) 0.71185(6) 0.0198(3) Uani 1 1 d . . .
P2 P -0.02996(10) 1.66832(10) 0.87923(6) 0.0219(3) Uani 1 1 d . . .
Cl1 Cl -0.27079(11) 2.03852(10) 0.57737(5) 0.0277(3) Uani 1 1 d . . .
Cl1D Cl 0.43837(15) 0.64815(14) 0.52069(8) 0.0535(4) Uani 1 1 d . . .
Cl2D Cl 0.22976(19) 0.6572(2) 0.47079(11) 0.0841(7) Uani 1 1 d . . .
Cl2C Cl 0.6469(2) 0.5493(2) 0.65119(10) 0.0846(7) Uani 1 1 d . . .
Cl2B Cl 0.1148(3) 1.2792(3) 0.75413(17) 0.1305(12) Uani 1 1 d . . .
N1 N -0.0410(3) 1.9024(3) 0.66854(18) 0.0226(9) Uani 1 1 d . . .
C1 C -0.1632(4) 1.8673(4) 0.7936(2) 0.0198(10) Uani 1 1 d . . .
H1A H -0.2196 1.8415 0.8116 0.024 Uiso 1 1 calc R . .
C160 C -0.4535(4) 1.9943(4) 0.7955(2) 0.0218(10) Uani 1 1 d . . .
C101 C -0.4832(4) 2.1972(4) 0.6979(2) 0.0250(11) Uani 1 1 d . . .
C140 C 0.0743(5) 1.9800(5) 0.7775(3) 0.0312(12) Uani 1 1 d . . .
H14A H 0.0552 2.0132 0.7328 0.037 Uiso 1 1 calc R . .
C10 C -0.1375(4) 2.0540(4) 0.8031(2) 0.0244(10) Uani 1 1 d . . .
H10A H -0.1740 2.0999 0.8385 0.029 Uiso 1 1 calc R . .
C102 C -0.5066(5) 2.3760(4) 0.7289(3) 0.0368(13) Uani 1 1 d . . .
H10B H -0.4913 2.4150 0.7585 0.044 Uiso 1 1 calc R . .
Cl1C Cl 0.4717(3) 0.6771(3) 0.7388(2) 0.1361(12) Uani 1 1 d . . .
C100 C -0.4619(4) 1.8364(5) 0.8717(2) 0.0319(12) Uani 1 1 d . . .
H10C H -0.4495 1.7602 0.8803 0.038 Uiso 1 1 calc R . .
C220 C -0.0109(4) 1.9915(4) 0.8226(2) 0.0236(10) Uani 1 1 d . . .
C9 C -0.2025(4) 1.9833(4) 0.7983(2) 0.0188(9) Uani 1 1 d . . .
H9A H -0.2764 2.0149 0.8197 0.023 Uiso 1 1 calc R . .
C221 C 0.1139(4) 1.5566(4) 0.8877(2) 0.0266(11) Uani 1 1 d . . .
C156 C -0.5521(4) 2.2591(4) 0.6421(3) 0.0322(12) Uani 1 1 d . . .
H15A H -0.5673 2.2206 0.6122 0.039 Uiso 1 1 calc R . .
C145 C -0.0681(4) 1.7412(4) 0.9512(2) 0.0254(11) Uani 1 1 d . . .
C141 C -0.5061(4) 2.0082(4) 0.6613(2) 0.0264(11) Uani 1 1 d . . .
C3 C 0.0385(4) 1.7405(4) 0.7603(2) 0.0273(11) Uani 1 1 d . . .
H3A H 0.1012 1.6699 0.7735 0.033 Uiso 1 1 calc R . .
C5 C 0.1550(5) 1.7600(5) 0.6666(3) 0.0357(13) Uani 1 1 d . . .
H5A H 0.2135 1.6895 0.6852 0.043 Uiso 1 1 calc R . .
C2 C -0.0474(4) 1.7694(4) 0.8030(2) 0.0210(10) Uani 1 1 d . . .
C14 C -0.5092(5) 1.9067(5) 0.9196(3) 0.0358(13) Uani 1 1 d . . .
H14B H -0.5284 1.8783 0.9608 0.043 Uiso 1 1 calc R . .
C15 C -0.5770(5) 2.4361(4) 0.6731(3) 0.0382(13) Uani 1 1 d . . .
H15B H -0.6093 2.5160 0.6652 0.046 Uiso 1 1 calc R . .
C16 C -0.5998(5) 2.3797(5) 0.6296(3) 0.0413(14) Uani 1 1 d . . .
H16A H -0.6467 2.4209 0.5918 0.050 Uiso 1 1 calc R . .
C17 C -0.1894(4) 1.5897(4) 0.9234(3) 0.0326(12) Uani 1 1 d . . .
H17A H -0.1875 1.6142 0.9637 0.039 Uiso 1 1 calc R . .
C6 C 0.1723(5) 1.8225(5) 0.6101(3) 0.0398(14) Uani 1 1 d . . .
H6A H 0.2424 1.7944 0.5897 0.048 Uiso 1 1 calc R . .
C19 C 0.1883(5) 1.9194(5) 0.7985(3) 0.0374(13) Uani 1 1 d . . .
H19A H 0.2448 1.9110 0.7675 0.045 Uiso 1 1 calc R . .
C4 C 0.0479(4) 1.8038(4) 0.6958(2) 0.0261(11) Uani 1 1 d . . .
C7 C 0.0857(5) 1.9263(5) 0.5842(3) 0.0361(13) Uani 1 1 d . . .
H7A H 0.0971 1.9712 0.5470 0.043 Uiso 1 1 calc R . .
C22 C 0.1376(5) 1.4430(4) 0.8883(3) 0.0341(12) Uani 1 1 d . . .
H22A H 0.0782 1.4237 0.8857 0.041 Uiso 1 1 calc R . .
C24 C -0.1239(4) 1.6063(4) 0.8713(2) 0.0245(10) Uani 1 1 d . . .
C25 C -0.5494(5) 1.9402(5) 0.5684(3) 0.0411(15) Uani 1 1 d . . .
H25A H -0.5255 1.9035 0.5311 0.049 Uiso 1 1 calc R . .
C26 C 0.2058(5) 1.5840(5) 0.8922(3) 0.0384(13) Uani 1 1 d . . .
H26A H 0.1918 1.6599 0.8913 0.046 Uiso 1 1 calc R . .
C29 C -0.1925(6) 1.5153(5) 0.8032(3) 0.0480(16) Uani 1 1 d . . .
H29A H -0.1941 1.4906 0.7629 0.058 Uiso 1 1 calc R . .
C30 C -0.2022(5) 1.8895(5) 1.0083(3) 0.0385(14) Uani 1 1 d . . .
H30A H -0.2742 1.9506 1.0100 0.046 Uiso 1 1 calc R . .
C31 C 0.0131(5) 1.7122(4) 1.0023(2) 0.0307(12) Uani 1 1 d . . .
H31A H 0.0862 1.6532 1.0001 0.037 Uiso 1 1 calc R . .
C32 C 0.1323(5) 1.8856(4) 0.9105(3) 0.0333(12) Uani 1 1 d . . .
H32A H 0.1513 1.8543 0.9554 0.040 Uiso 1 1 calc R . .
C33 C -0.6191(5) 2.0438(5) 0.6815(3) 0.0354(13) Uani 1 1 d . . .
H33A H -0.6427 2.0780 0.7198 0.042 Uiso 1 1 calc R . .
C34 C -0.5010(4) 2.0644(4) 0.8444(2) 0.0299(11) Uani 1 1 d . . .
H34A H -0.5147 2.1410 0.8360 0.036 Uiso 1 1 calc R . .
C35 C -0.0151(5) 1.7710(5) 1.0558(3) 0.0442(15) Uani 1 1 d . . .
H35A H 0.0385 1.7504 1.0903 0.053 Uiso 1 1 calc R . .
C36 C 0.2490(5) 1.3582(5) 0.8925(3) 0.0451(15) Uani 1 1 d . . .
H36A H 0.2643 1.2824 0.8916 0.054 Uiso 1 1 calc R . .
C37 C -0.4328(4) 1.8800(4) 0.8106(2) 0.0262(11) Uani 1 1 d . . .
H37A H -0.3987 1.8316 0.7791 0.031 Uiso 1 1 calc R . .
C39 C -0.1225(6) 1.8603(5) 1.0587(3) 0.0461(16) Uani 1 1 d . . .
H39A H -0.1410 1.9007 1.0946 0.055 Uiso 1 1 calc R . .
C8 C -0.0191(4) 1.9638(5) 0.6137(2) 0.0290(11) Uani 1 1 d . . .
H8A H -0.0776 2.0344 0.5953 0.035 Uiso 1 1 calc R . .
C41 C 0.2181(5) 1.8717(5) 0.8646(3) 0.0368(13) Uani 1 1 d . . .
H41A H 0.2944 1.8307 0.8785 0.044 Uiso 1 1 calc R . .
C42 C -0.4585(4) 2.2567(4) 0.7405(3) 0.0291(11) Uani 1 1 d . . .
H42A H -0.4090 2.2159 0.7773 0.035 Uiso 1 1 calc R . .
C43 C -0.1769(4) 1.8292(4) 0.9551(3) 0.0307(12) Uani 1 1 d . . .
H43A H -0.2324 1.8474 0.9222 0.037 Uiso 1 1 calc R . .
C46 C -0.2573(5) 1.5372(5) 0.9161(3) 0.0411(14) Uani 1 1 d . . .
H46A H -0.3023 1.5274 0.9509 0.049 Uiso 1 1 calc R . .
C48 C -0.6604(6) 1.9784(7) 0.5876(3) 0.0542(19) Uani 1 1 d . . .
H48A H -0.7129 1.9706 0.5621 0.065 Uiso 1 1 calc R . .
C49 C -0.1259(5) 1.5680(4) 0.8112(3) 0.0361(13) Uani 1 1 d . . .
H49A H -0.0815 1.5784 0.7762 0.043 Uiso 1 1 calc R . .
C50 C 0.3374(5) 1.3853(5) 0.8982(3) 0.0458(15) Uani 1 1 d . . .
H50A H 0.4121 1.3275 0.9023 0.055 Uiso 1 1 calc R . .
C51 C -0.4729(5) 1.9568(4) 0.6055(2) 0.0304(12) Uani 1 1 d . . .
H51A H -0.3982 1.9326 0.5919 0.036 Uiso 1 1 calc R . .
C53 C -0.6941(6) 2.0283(7) 0.6447(3) 0.0554(19) Uani 1 1 d . . .
H53A H -0.7688 2.0517 0.6583 0.066 Uiso 1 1 calc R . .
C54 C 0.3156(5) 1.4975(5) 0.8979(3) 0.0424(14) Uani 1 1 d . . .
H54A H 0.3759 1.5151 0.9016 0.051 Uiso 1 1 calc R . .
C56 C -0.2576(6) 1.4992(5) 0.8560(3) 0.0551(18) Uani 1 1 d . . .
H56A H -0.3021 1.4625 0.8510 0.066 Uiso 1 1 calc R . .
O1 O -0.2094(3) 2.1230(3) 0.69095(16) 0.0243(7) Uani 1 1 d . . .
Cl2A Cl -0.9414(3) 2.2459(4) 0.54011(18) 0.1580(15) Uani 1 1 d . . .
Cl1B Cl 0.0801(4) 1.5008(3) 0.6714(2) 0.1847(19) Uani 1 1 d . . .
C123 C 0.0197(4) 1.9457(4) 0.8893(2) 0.0278(11) Uani 1 1 d . . .
H12A H -0.0369 1.9557 0.9204 0.033 Uiso 1 1 calc R . .
F4 F 0.3671(5) 1.8298(4) 1.0743(3) 0.1045(18) Uani 1 1 d . . .
F3 F 0.2243(4) 1.7826(5) 1.0756(2) 0.0852(14) Uani 1 1 d . . .
C11 C -0.1673(4) 2.1395(4) 0.7391(2) 0.0263(11) Uani 1 1 d . . .
F2 F 0.3926(5) 1.6618(5) 1.1243(3) 0.120(2) Uani 1 1 d . . .
F1 F 0.3742(6) 1.7075(7) 1.0139(3) 0.157(3) Uani 1 1 d . . .
C121 C -0.5277(5) 2.0195(5) 0.9057(3) 0.0414(14) Uani 1 1 d . . .
H12B H -0.5588 2.0667 0.9382 0.050 Uiso 1 1 calc R . .
C1D C 0.3574(5) 0.6643(5) 0.4494(3) 0.0468(15) Uani 1 1 d . . .
H1DA H 0.3401 0.7378 0.4218 0.056 Uiso 1 1 calc R . .
H1DB H 0.4020 0.6042 0.4232 0.056 Uiso 1 1 calc R . .
C12 C -0.1549(6) 2.2465(5) 0.7351(3) 0.0468(16) Uani 1 1 d . . .
H12C H -0.1769 2.2899 0.6909 0.070 Uiso 1 1 calc R . .
H12D H -0.0769 2.2273 0.7448 0.070 Uiso 1 1 calc R . .
H12E H -0.2029 2.2916 0.7671 0.070 Uiso 1 1 calc R . .
B1 B 0.3371(7) 1.7454(7) 1.0716(4) 0.0481(18) Uani 1 1 d . . .
C1C C 0.5712(8) 0.6778(7) 0.6786(6) 0.116(4) Uani 1 1 d . . .
H1CA H 0.5314 0.7361 0.6405 0.139 Uiso 1 1 calc R . .
H1CB H 0.6240 0.6991 0.6974 0.139 Uiso 1 1 calc R . .
C1B C 0.1325(19) 1.3584(11) 0.6946(6) 0.253(12) Uani 1 1 d . . .
H1BA H 0.1164 1.3329 0.6557 0.304 Uiso 1 1 calc R . .
H1BB H 0.2144 1.3319 0.6954 0.304 Uiso 1 1 calc R . .
Cl1A Cl -0.7605(4) 2.3095(4) 0.50223(16) 0.1513(14) Uani 1 1 d . . .
C1A C -0.8465(12) 2.2549(13) 0.4842(4) 0.148(6) Uani 1 1 d . . .
H1AB H -0.7986 2.1780 0.4746 0.177 Uiso 1 1 calc R . .
H1AA H -0.8887 2.3005 0.4430 0.177 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O1 2.111(3) . ?
Ru1 C1 2.150(4) . ?
Ru1 C9 2.158(4) . ?
Ru1 N1 2.182(4) . ?
Ru1 P1 2.3166(13) . ?
Ru1 Cl2 2.3890(11) . ?
Ru1 Cl1 2.4291(11) . ?
P1 C101 1.827(5) . ?
P1 C160 1.840(4) . ?
P1 C141 1.847(5) . ?
P2 C24 1.787(5) . ?
P2 C221 1.792(5) . ?
P2 C145 1.803(5) . ?
P2 C2 1.816(4) . ?
Cl1D C1D 1.758(6) . ?
Cl2D C1D 1.754(6) . ?
Cl2C C1C 1.704(10) . ?
Cl2B C1B 1.545(11) . ?
N1 C4 1.348(6) . ?
N1 C8 1.366(6) . ?
C1 C9 1.396(6) . ?
C1 C2 1.482(6) . ?
C160 C37 1.389(6) . ?
C160 C34 1.394(7) . ?
C101 C156 1.373(7) . ?
C101 C42 1.391(7) . ?
C140 C220 1.383(7) . ?
C140 C19 1.389(7) . ?
C10 C11 1.509(6) . ?
C10 C220 1.524(7) . ?
C10 C9 1.537(6) . ?
C102 C15 1.378(8) . ?
C102 C42 1.389(7) . ?
Cl1C C1C 1.749(12) . ?
C100 C14 1.379(8) . ?
C100 C37 1.391(7) . ?
C220 C123 1.384(7) . ?
C221 C22 1.385(7) . ?
C221 C26 1.418(7) . ?
C156 C16 1.405(7) . ?
C145 C43 1.387(7) . ?
C145 C31 1.399(7) . ?
C141 C51 1.365(7) . ?
C141 C33 1.404(7) . ?
C3 C2 1.343(6) . ?
C3 C4 1.462(7) . ?
C5 C6 1.370(7) . ?
C5 C4 1.405(7) . ?
C14 C121 1.378(8) . ?
C15 C16 1.361(8) . ?
C17 C46 1.379(7) . ?
C17 C24 1.383(7) . ?
C6 C7 1.364(8) . ?
C19 C41 1.375(8) . ?
C7 C8 1.381(7) . ?
C22 C36 1.380(8) . ?
C24 C49 1.396(7) . ?
C25 C48 1.373(9) . ?
C25 C51 1.393(7) . ?
C26 C54 1.373(8) . ?
C29 C49 1.368(8) . ?
C29 C56 1.390(9) . ?
C30 C39 1.374(8) . ?
C30 C43 1.380(7) . ?
C31 C35 1.373(8) . ?
C32 C123 1.375(7) . ?
C32 C41 1.394(8) . ?
C33 C53 1.366(8) . ?
C34 C121 1.387(7) . ?
C35 C39 1.379(9) . ?
C36 C50 1.376(9) . ?
C46 C56 1.389(9) . ?
C48 C53 1.379(9) . ?
C50 C54 1.374(8) . ?
O1 C11 1.235(6) . ?
Cl2A C1A 1.679(10) . ?
Cl1B C1B 1.673(13) . ?
F4 B1 1.349(9) . ?
F3 B1 1.339(9) . ?
C11 C12 1.481(7) . ?
F2 B1 1.359(8) . ?
F1 B1 1.331(9) . ?
Cl1A C1A 1.669(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ru1 C1 109.24(15) . . ?
O1 Ru1 C9 74.67(14) . . ?
C1 Ru1 C9 37.81(16) . . ?
O1 Ru1 N1 83.05(13) . . ?
C1 Ru1 N1 88.53(15) . . ?
C9 Ru1 N1 99.18(16) . . ?
O1 Ru1 P1 96.82(9) . . ?
C1 Ru1 P1 97.34(12) . . ?
C9 Ru1 P1 86.74(13) . . ?
N1 Ru1 P1 173.80(10) . . ?
O1 Ru1 Cl2 168.12(9) . . ?
C1 Ru1 Cl2 79.57(12) . . ?
C9 Ru1 Cl2 115.75(11) . . ?
N1 Ru1 Cl2 89.36(10) . . ?
P1 Ru1 Cl2 89.73(4) . . ?
O1 Ru1 Cl1 82.25(9) . . ?
C1 Ru1 Cl1 167.46(12) . . ?
C9 Ru1 Cl1 154.73(12) . . ?
N1 Ru1 Cl1 87.92(10) . . ?
P1 Ru1 Cl1 85.92(4) . . ?
Cl2 Ru1 Cl1 88.37(4) . . ?
C101 P1 C160 106.5(2) . . ?
C101 P1 C141 102.0(2) . . ?
C160 P1 C141 98.3(2) . . ?
C101 P1 Ru1 111.44(15) . . ?
C160 P1 Ru1 115.25(15) . . ?
C141 P1 Ru1 121.41(18) . . ?
C24 P2 C221 109.0(2) . . ?
C24 P2 C145 108.9(2) . . ?
C221 P2 C145 111.1(2) . . ?
C24 P2 C2 107.3(2) . . ?
C221 P2 C2 109.7(2) . . ?
C145 P2 C2 110.7(2) . . ?
C4 N1 C8 116.3(4) . . ?
C4 N1 Ru1 127.4(3) . . ?
C8 N1 Ru1 115.9(3) . . ?
C9 C1 C2 131.2(4) . . ?
C9 C1 Ru1 71.4(2) . . ?
C2 C1 Ru1 119.1(3) . . ?
C37 C160 C34 118.2(4) . . ?
C37 C160 P1 116.4(4) . . ?
C34 C160 P1 125.3(4) . . ?
C156 C101 C42 118.3(4) . . ?
C156 C101 P1 121.1(4) . . ?
C42 C101 P1 120.2(4) . . ?
C220 C140 C19 120.5(5) . . ?
C11 C10 C220 114.6(4) . . ?
C11 C10 C9 105.9(4) . . ?
C220 C10 C9 119.2(4) . . ?
C15 C102 C42 119.3(5) . . ?
C14 C100 C37 119.7(5) . . ?
C140 C220 C123 118.6(5) . . ?
C140 C220 C10 123.6(4) . . ?
C123 C220 C10 117.8(4) . . ?
C1 C9 C10 131.0(4) . . ?
C1 C9 Ru1 70.8(2) . . ?
C10 C9 Ru1 110.5(3) . . ?
C22 C221 C26 118.9(5) . . ?
C22 C221 P2 120.9(4) . . ?
C26 C221 P2 120.2(4) . . ?
C101 C156 C16 120.8(5) . . ?
C43 C145 C31 119.5(5) . . ?
C43 C145 P2 120.2(4) . . ?
C31 C145 P2 120.2(4) . . ?
C51 C141 C33 119.1(5) . . ?
C51 C141 P1 124.5(4) . . ?
C33 C141 P1 116.4(4) . . ?
C2 C3 C4 129.4(5) . . ?
C6 C5 C4 119.1(5) . . ?
C3 C2 C1 128.9(4) . . ?
C3 C2 P2 117.5(4) . . ?
C1 C2 P2 113.1(3) . . ?
C121 C14 C100 119.2(5) . . ?
C16 C15 C102 120.7(5) . . ?
C15 C16 C156 119.6(5) . . ?
C46 C17 C24 120.7(5) . . ?
C7 C6 C5 119.4(5) . . ?
C41 C19 C140 120.5(5) . . ?
N1 C4 C5 122.5(4) . . ?
N1 C4 C3 120.9(4) . . ?
C5 C4 C3 116.6(5) . . ?
C6 C7 C8 119.2(5) . . ?
C36 C22 C221 120.4(5) . . ?
C17 C24 C49 119.4(5) . . ?
C17 C24 P2 122.6(4) . . ?
C49 C24 P2 117.9(4) . . ?
C48 C25 C51 119.4(6) . . ?
C54 C26 C221 119.4(5) . . ?
C49 C29 C56 119.2(6) . . ?
C39 C30 C43 120.9(5) . . ?
C35 C31 C145 120.0(5) . . ?
C123 C32 C41 120.0(5) . . ?
C53 C33 C141 119.8(5) . . ?
C121 C34 C160 119.8(5) . . ?
C31 C35 C39 120.3(6) . . ?
C50 C36 C22 120.3(5) . . ?
C160 C37 C100 121.5(5) . . ?
C30 C39 C35 119.8(5) . . ?
N1 C8 C7 123.3(5) . . ?
C19 C41 C32 119.1(5) . . ?
C102 C42 C101 121.1(5) . . ?
C30 C43 C145 119.4(5) . . ?
C17 C46 C56 119.0(5) . . ?
C25 C48 C53 120.0(5) . . ?
C29 C49 C24 120.6(5) . . ?
C54 C50 C36 120.2(5) . . ?
C141 C51 C25 120.9(5) . . ?
C33 C53 C48 120.7(6) . . ?
C26 C54 C50 120.8(5) . . ?
C46 C56 C29 121.0(5) . . ?
C11 O1 Ru1 119.5(3) . . ?
C32 C123 C220 121.2(5) . . ?
O1 C11 C12 119.9(4) . . ?
O1 C11 C10 119.0(4) . . ?
C12 C11 C10 120.9(4) . . ?
C14 C121 C34 121.5(5) . . ?
Cl2D C1D Cl1D 111.8(3) . . ?
F1 B1 F3 111.2(7) . . ?
F1 B1 F4 106.3(7) . . ?
F3 B1 F4 112.0(7) . . ?
F1 B1 F2 110.6(7) . . ?
F3 B1 F2 110.4(6) . . ?
F4 B1 F2 106.1(6) . . ?
Cl2C C1C Cl1C 114.0(5) . . ?
Cl2B C1B Cl1B 134.9(11) . . ?
Cl1A C1A Cl2A 119.7(6) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.185
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.103
_database_code_depnum_ccdc_archive 'CCDC 993229'
#######################################################################
#
#                 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_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H44 B Cl2 F4 N O P2 Ru,CH2Cl2'
_chemical_formula_sum            'C51 H46 B Cl4 F4 N O P2 Ru'
_chemical_formula_weight         1080.51

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   13.0587(4)
_cell_length_b                   25.8151(7)
_cell_length_c                   14.6635(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.876(3)
_cell_angle_gamma                90.00
_cell_volume                     4917.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.7427
_cell_measurement_theta_max      28.8518

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2200
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91561
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173
_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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22197
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.75
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8656
_reflns_number_gt                6955
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0640P)²+30.4300P] 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         8656
_refine_ls_number_parameters     586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0712
_refine_ls_wR_factor_ref         0.1736
_refine_ls_wR_factor_gt          0.1618
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.67290(3) 1.057741(17) 0.78859(3) 0.01844(15) Uani 1 1 d . . .
P2 P 0.81510(12) 1.18864(6) 0.99574(11) 0.0215(3) Uani 1 1 d . . .
Cl2 Cl 0.78744(11) 1.02054(5) 0.90838(10) 0.0222(3) Uani 1 1 d . . .
P1 P 0.78291(12) 1.05052(6) 0.67602(11) 0.0223(3) Uani 1 1 d . . .
Cl1 Cl 0.61928(12) 0.96983(5) 0.75281(10) 0.0271(3) Uani 1 1 d . . .
N1 N 0.5562(4) 1.06371(17) 0.8851(3) 0.0208(11) Uani 1 1 d . . .
C6 C 0.4021(5) 1.0572(2) 1.0053(5) 0.0319(15) Uani 1 1 d . . .
H6A H 0.3523 1.0542 1.0459 0.038 Uiso 1 1 calc R . .
O1 O 0.5450(3) 1.07424(18) 0.6953(3) 0.0323(10) Uani 1 1 d . . .
C2 C 0.7217(4) 1.1429(2) 0.9409(4) 0.0218(13) Uani 1 1 d . . .
C104 C 0.5828(5) 1.0422(3) 0.4457(5) 0.0373(16) Uani 1 1 d . . .
H10A H 0.5448 1.0159 0.4146 0.045 Uiso 1 1 calc R . .
C220 C 0.8251(5) 1.2452(2) 0.9259(4) 0.0245(13) Uani 1 1 d . . .
C7 C 0.3929(5) 1.0320(3) 0.9230(5) 0.0300(15) Uani 1 1 d . . .
H7A H 0.3346 1.0122 0.9056 0.036 Uiso 1 1 calc R . .
C1 C 0.7412(5) 1.1283(2) 0.8468(4) 0.0240(13) Uani 1 1 d . . .
H1A H 0.8148 1.1299 0.8390 0.029 Uiso 1 1 calc R . .
C110 C 0.9006(5) 1.0895(2) 0.6923(4) 0.0256(14) Uani 1 1 d . . .
C106 C 0.8623(5) 0.9511(2) 0.7151(4) 0.0275(14) Uani 1 1 d . . .
H10B H 0.8401 0.9554 0.7729 0.033 Uiso 1 1 calc R . .
C3 C 0.6484(5) 1.1261(2) 0.9910(4) 0.0231(13) Uani 1 1 d . . .
H3A H 0.6522 1.1388 1.0506 0.028 Uiso 1 1 calc R . .
C4 C 0.5635(5) 1.0906(2) 0.9654(4) 0.0234(13) Uani 1 1 d . . .
C225 C 0.8677(5) 1.2407(2) 0.8431(5) 0.0312(15) Uani 1 1 d . . .
H22A H 0.8927 1.2089 0.8253 0.037 Uiso 1 1 calc R . .
C127 C 0.6505(5) 1.0301(3) 0.5215(4) 0.0309(15) Uani 1 1 d . . .
H12A H 0.6565 0.9960 0.5418 0.037 Uiso 1 1 calc R . .
C210 C 0.7790(5) 1.2059(2) 1.1071(4) 0.0269(14) Uani 1 1 d . . .
C102 C 0.8769(5) 0.9819(3) 0.5634(5) 0.0341(16) Uani 1 1 d . . .
H10C H 0.8652 1.0075 0.5190 0.041 Uiso 1 1 calc R . .
C100 C 0.8422(4) 0.9889(2) 0.6494(4) 0.0248(14) Uani 1 1 d . . .
C108 C 0.9286(6) 0.9372(3) 0.5439(5) 0.0421(18) Uani 1 1 d . . .
H10D H 0.9501 0.9326 0.4859 0.051 Uiso 1 1 calc R . .
C8 C 0.4703(5) 1.0358(2) 0.8655(4) 0.0264(14) Uani 1 1 d . . .
H8A H 0.4623 1.0179 0.8102 0.032 Uiso 1 1 calc R . .
C125 C 0.7101(5) 1.0689(2) 0.5678(4) 0.0268(14) Uani 1 1 d . . .
C216 C 0.6822(5) 1.2257(2) 1.1173(5) 0.0325(15) Uani 1 1 d . . .
H21A H 0.6363 1.2325 1.0659 0.039 Uiso 1 1 calc R . .
C128 C 0.6980(6) 1.1197(3) 0.5359(4) 0.0342(16) Uani 1 1 d . . .
H12B H 0.7375 1.1461 0.5648 0.041 Uiso 1 1 calc R . .
C9 C 0.6814(5) 1.1392(2) 0.7650(4) 0.0290(15) Uani 1 1 d . . .
H9A H 0.7228 1.1478 0.7150 0.035 Uiso 1 1 calc R . .
C109 C 0.9157(5) 0.9068(3) 0.6951(5) 0.0372(17) Uani 1 1 d . . .
H10E H 0.9297 0.8816 0.7399 0.045 Uiso 1 1 calc R . .
C229 C 0.7907(5) 1.2935(2) 0.9534(5) 0.0291(14) Uani 1 1 d . . .
H22B H 0.7628 1.2971 1.0089 0.035 Uiso 1 1 calc R . .
C5 C 0.4888(5) 1.0874(2) 1.0253(5) 0.0292(15) Uani 1 1 d . . .
H5A H 0.4969 1.1058 1.0801 0.035 Uiso 1 1 calc R . .
C200 C 0.9397(5) 1.1597(2) 1.0118(4) 0.0283(14) Uani 1 1 d . . .
C208 C 0.9480(5) 1.1069(3) 1.0298(5) 0.0362(16) Uani 1 1 d . . .
H20A H 0.8891 1.0865 1.0273 0.043 Uiso 1 1 calc R . .
C115 C 1.0565(5) 1.1051(3) 0.7942(5) 0.0385(17) Uani 1 1 d . . .
H11A H 1.0962 1.0988 0.8495 0.046 Uiso 1 1 calc R . .
C206 C 1.1234(6) 1.1667(4) 1.0373(6) 0.059(2) Uani 1 1 d . . .
H20B H 1.1828 1.1867 1.0400 0.071 Uiso 1 1 calc R . .
C10 C 0.5714(6) 1.1571(3) 0.7470(5) 0.0430(19) Uani 1 1 d . . .
C227 C 0.8726(5) 1.2837(3) 0.7871(5) 0.0417(18) Uani 1 1 d . . .
H22C H 0.8993 1.2804 0.7310 0.050 Uiso 1 1 calc R . .
C105 C 0.9482(5) 0.8998(3) 0.6091(5) 0.0411(18) Uani 1 1 d . . .
H10F H 0.9831 0.8698 0.5958 0.049 Uiso 1 1 calc R . .
C11 C 0.5086(6) 1.1178(3) 0.6984(5) 0.0426(18) Uani 1 1 d . . .
C215 C 0.8469(5) 1.1967(2) 1.1843(4) 0.0319(15) Uani 1 1 d . . .
H21B H 0.9115 1.1828 1.1783 0.038 Uiso 1 1 calc R . .
C114 C 0.9621(5) 1.0809(2) 0.7743(5) 0.0330(15) Uani 1 1 d . . .
H11B H 0.9391 1.0581 0.8170 0.040 Uiso 1 1 calc R . .
C213 C 0.8186(6) 1.2082(3) 1.2700(5) 0.0414(18) Uani 1 1 d . . .
H21C H 0.8650 1.2031 1.3217 0.050 Uiso 1 1 calc R . .
C113 C 1.0904(5) 1.1387(3) 0.7303(5) 0.0407(18) Uani 1 1 d . . .
H11C H 1.1531 1.1557 0.7428 0.049 Uiso 1 1 calc R . .
C223 C 0.7989(6) 1.3359(2) 0.8966(6) 0.0432(19) Uani 1 1 d . . .
H22D H 0.7772 1.3683 0.9146 0.052 Uiso 1 1 calc R . .
C203 C 1.0431(6) 1.0851(3) 1.0512(5) 0.0460(19) Uani 1 1 d . . .
H20C H 1.0486 1.0498 1.0631 0.055 Uiso 1 1 calc R . .
C123 C 0.6276(6) 1.1308(3) 0.4616(5) 0.047(2) Uani 1 1 d . . .
H12C H 0.6186 1.1650 0.4423 0.057 Uiso 1 1 calc R . .
C112 C 1.0319(6) 1.1470(3) 0.6489(6) 0.048(2) Uani 1 1 d . . .
H11D H 1.0560 1.1692 0.6059 0.058 Uiso 1 1 calc R . .
C207 C 1.0276(5) 1.1899(3) 1.0147(5) 0.0436(19) Uani 1 1 d . . .
H20D H 1.0229 1.2251 1.0018 0.052 Uiso 1 1 calc R . .
C111 C 0.9365(6) 1.1228(3) 0.6292(5) 0.0355(16) Uani 1 1 d . . .
H11E H 0.8974 1.1291 0.5736 0.043 Uiso 1 1 calc R . .
C212 C 0.6543(6) 1.2353(3) 1.2031(5) 0.0381(17) Uani 1 1 d . . .
H21D H 0.5885 1.2476 1.2096 0.046 Uiso 1 1 calc R . .
C221 C 0.8387(6) 1.3307(3) 0.8139(6) 0.045(2) Uani 1 1 d . . .
H22E H 0.8426 1.3594 0.7760 0.055 Uiso 1 1 calc R . .
C211 C 0.7211(6) 1.2272(3) 1.2788(5) 0.0448(19) Uani 1 1 d . . .
H21E H 0.7014 1.2344 1.3367 0.054 Uiso 1 1 calc R . .
C201 C 1.1303(6) 1.1151(4) 1.0553(6) 0.055(2) Uani 1 1 d . . .
H20E H 1.1945 1.1000 1.0704 0.066 Uiso 1 1 calc R . .
C101 C 0.5709(6) 1.0926(3) 0.4158(5) 0.0444(19) Uani 1 1 d . . .
H10G H 0.5249 1.1006 0.3651 0.053 Uiso 1 1 calc R . .
C14 C 0.5304(8) 1.2017(3) 0.7623(7) 0.066(3) Uani 1 1 d . . .
H14A H 0.4592 1.2042 0.7506 0.079 Uiso 1 1 calc R . .
C12 C 0.4020(7) 1.1275(5) 0.6491(7) 0.086(4) Uani 1 1 d . . .
H12D H 0.3750 1.0958 0.6222 0.129 Uiso 1 1 calc R . .
H12E H 0.4066 1.1529 0.6018 0.129 Uiso 1 1 calc R . .
H12F H 0.3571 1.1400 0.6921 0.129 Uiso 1 1 calc R . .
C15 C 0.5872(7) 1.2501(4) 0.7973(9) 0.089(4) Uani 1 1 d . . .
H15A H 0.5386 1.2775 0.8032 0.133 Uiso 1 1 calc R . .
H15B H 0.6347 1.2603 0.7548 0.133 Uiso 1 1 calc R . .
H15C H 0.6242 1.2431 0.8560 0.133 Uiso 1 1 calc R . .
F4 F 0.4370(5) 1.2126(2) 1.0740(4) 0.0845(17) Uani 1 1 d . . .
F3 F 0.4601(6) 1.2773(3) 0.9767(4) 0.116(3) Uani 1 1 d . . .
F2 F 0.3060(6) 1.2614(3) 1.0139(7) 0.131(3) Uani 1 1 d . . .
F1 F 0.3741(7) 1.2040(3) 0.9297(5) 0.125(3) Uani 1 1 d . . .
B1 B 0.3938(10) 1.2395(5) 1.0024(8) 0.072(4) Uani 1 1 d . . .
Cl1B Cl 1.2929(4) 0.92167(13) 0.7850(2) 0.1385(17) Uani 1 1 d . . .
Cl1A Cl 1.1863(5) 1.0071(2) 0.6957(3) 0.209(3) Uani 1 1 d . . .
C1A C 1.2059(9) 0.9428(5) 0.6948(8) 0.103(4) Uani 1 1 d . . .
H1AA H 1.2315 0.9332 0.6373 0.124 Uiso 1 1 calc R . .
H1AB H 1.1407 0.9253 0.6980 0.124 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O1 2.092(4) . ?
Ru1 C9 2.135(6) . ?
Ru1 C1 2.164(6) . ?
Ru1 N1 2.189(5) . ?
Ru1 P1 2.3041(16) . ?
Ru1 Cl2 2.3889(15) . ?
Ru1 Cl1 2.4166(15) . ?
P2 C200 1.783(6) . ?
P2 C220 1.796(6) . ?
P2 C210 1.801(6) . ?
P2 C2 1.823(6) . ?
P1 C125 1.827(7) . ?
P1 C100 1.829(6) . ?
P1 C110 1.831(6) . ?
N1 C8 1.339(8) . ?
N1 C4 1.361(7) . ?
C6 C7 1.365(9) . ?
C6 C5 1.381(9) . ?
O1 C11 1.223(8) . ?
C2 C3 1.337(8) . ?
C2 C1 1.479(8) . ?
C104 C101 1.377(10) . ?
C104 C127 1.383(9) . ?
C220 C225 1.391(9) . ?
C220 C229 1.398(8) . ?
C7 C8 1.384(9) . ?
C1 C9 1.391(9) . ?
C110 C111 1.380(9) . ?
C110 C114 1.395(9) . ?
C106 C100 1.376(9) . ?
C106 C109 1.386(9) . ?
C3 C4 1.457(8) . ?
C4 C5 1.381(8) . ?
C225 C227 1.385(9) . ?
C127 C125 1.399(9) . ?
C210 C215 1.385(9) . ?
C210 C216 1.386(9) . ?
C102 C108 1.380(9) . ?
C102 C100 1.394(9) . ?
C108 C105 1.365(11) . ?
C125 C128 1.396(9) . ?
C216 C212 1.368(9) . ?
C128 C123 1.383(10) . ?
C9 C10 1.506(10) . ?
C109 C105 1.384(10) . ?
C229 C223 1.387(9) . ?
C200 C207 1.384(9) . ?
C200 C208 1.391(9) . ?
C208 C203 1.371(10) . ?
C115 C113 1.383(10) . ?
C115 C114 1.386(9) . ?
C206 C201 1.361(12) . ?
C206 C207 1.394(10) . ?
C10 C14 1.301(11) . ?
C10 C11 1.446(11) . ?
C227 C221 1.364(11) . ?
C11 C12 1.522(11) . ?
C215 C213 1.377(9) . ?
C213 C211 1.383(11) . ?
C113 C112 1.367(11) . ?
C223 C221 1.373(11) . ?
C203 C201 1.372(12) . ?
C123 C101 1.367(11) . ?
C112 C111 1.397(10) . ?
C212 C211 1.357(11) . ?
C14 C15 1.514(12) . ?
F4 B1 1.333(12) . ?
F3 B1 1.382(12) . ?
F2 B1 1.305(15) . ?
F1 B1 1.409(14) . ?
Cl1B C1A 1.740(12) . ?
Cl1A C1A 1.679(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ru1 C9 75.2(2) . . ?
O1 Ru1 C1 110.9(2) . . ?
C9 Ru1 C1 37.8(2) . . ?
O1 Ru1 N1 81.15(17) . . ?
C9 Ru1 N1 95.0(2) . . ?
C1 Ru1 N1 88.4(2) . . ?
O1 Ru1 P1 93.59(13) . . ?
C9 Ru1 P1 85.22(18) . . ?
C1 Ru1 P1 95.07(16) . . ?
N1 Ru1 P1 174.49(13) . . ?
O1 Ru1 Cl2 163.88(13) . . ?
C9 Ru1 Cl2 118.42(19) . . ?
C1 Ru1 Cl2 81.17(17) . . ?
N1 Ru1 Cl2 88.73(13) . . ?
P1 Ru1 Cl2 96.02(6) . . ?
O1 Ru1 Cl1 81.66(13) . . ?
C9 Ru1 Cl1 155.23(18) . . ?
C1 Ru1 Cl1 166.97(17) . . ?
N1 Ru1 Cl1 90.06(13) . . ?
P1 Ru1 Cl1 87.51(5) . . ?
Cl2 Ru1 Cl1 85.86(5) . . ?
C200 P2 C220 107.3(3) . . ?
C200 P2 C210 107.7(3) . . ?
C220 P2 C210 110.9(3) . . ?
C200 P2 C2 110.3(3) . . ?
C220 P2 C2 111.0(3) . . ?
C210 P2 C2 109.5(3) . . ?
C125 P1 C100 103.6(3) . . ?
C125 P1 C110 109.0(3) . . ?
C100 P1 C110 97.9(3) . . ?
C125 P1 Ru1 107.1(2) . . ?
C100 P1 Ru1 122.1(2) . . ?
C110 P1 Ru1 116.0(2) . . ?
C8 N1 C4 116.3(5) . . ?
C8 N1 Ru1 116.5(4) . . ?
C4 N1 Ru1 127.1(4) . . ?
C7 C6 C5 116.9(6) . . ?
C11 O1 Ru1 116.8(5) . . ?
C3 C2 C1 129.1(6) . . ?
C3 C2 P2 116.9(5) . . ?
C1 C2 P2 114.0(4) . . ?
C101 C104 C127 120.6(7) . . ?
C225 C220 C229 119.6(6) . . ?
C225 C220 P2 119.3(5) . . ?
C229 C220 P2 121.1(5) . . ?
C6 C7 C8 120.0(6) . . ?
C9 C1 C2 128.2(6) . . ?
C9 C1 Ru1 70.0(3) . . ?
C2 C1 Ru1 118.7(4) . . ?
C111 C110 C114 118.2(6) . . ?
C111 C110 P1 126.4(5) . . ?
C114 C110 P1 115.2(5) . . ?
C100 C106 C109 120.0(6) . . ?
C2 C3 C4 129.2(6) . . ?
N1 C4 C5 121.8(6) . . ?
N1 C4 C3 121.9(5) . . ?
C5 C4 C3 116.3(5) . . ?
C227 C225 C220 119.8(6) . . ?
C104 C127 C125 120.5(6) . . ?
C215 C210 C216 119.3(6) . . ?
C215 C210 P2 119.6(5) . . ?
C216 C210 P2 121.0(5) . . ?
C108 C102 C100 120.5(7) . . ?
C106 C100 C102 119.0(6) . . ?
C106 C100 P1 121.4(5) . . ?
C102 C100 P1 119.3(5) . . ?
C105 C108 C102 120.4(7) . . ?
N1 C8 C7 123.7(6) . . ?
C128 C125 C127 118.1(6) . . ?
C128 C125 P1 124.4(5) . . ?
C127 C125 P1 116.8(5) . . ?
C212 C216 C210 119.9(7) . . ?
C123 C128 C125 120.1(7) . . ?
C1 C9 C10 130.8(6) . . ?
C1 C9 Ru1 72.2(3) . . ?
C10 C9 Ru1 105.4(4) . . ?
C105 C109 C106 120.6(7) . . ?
C223 C229 C220 119.0(6) . . ?
C6 C5 C4 121.1(6) . . ?
C207 C200 C208 119.8(6) . . ?
C207 C200 P2 120.8(5) . . ?
C208 C200 P2 119.2(5) . . ?
C203 C208 C200 119.8(7) . . ?
C113 C115 C114 118.7(7) . . ?
C201 C206 C207 120.4(8) . . ?
C14 C10 C11 118.9(8) . . ?
C14 C10 C9 130.1(8) . . ?
C11 C10 C9 110.8(6) . . ?
C221 C227 C225 120.4(7) . . ?
C108 C105 C109 119.5(6) . . ?
O1 C11 C10 117.4(7) . . ?
O1 C11 C12 118.3(8) . . ?
C10 C11 C12 124.3(7) . . ?
C213 C215 C210 120.0(7) . . ?
C115 C114 C110 122.1(6) . . ?
C215 C213 C211 119.8(7) . . ?
C112 C113 C115 120.0(7) . . ?
C221 C223 C229 120.8(7) . . ?
C208 C203 C201 120.5(7) . . ?
C101 C123 C128 121.3(7) . . ?
C113 C112 C111 121.2(7) . . ?
C200 C207 C206 119.2(7) . . ?
C110 C111 C112 119.8(7) . . ?
C211 C212 C216 121.0(7) . . ?
C227 C221 C223 120.3(7) . . ?
C212 C211 C213 120.0(7) . . ?
C206 C201 C203 120.3(7) . . ?
C123 C101 C104 119.3(7) . . ?
C10 C14 C15 126.4(9) . . ?
F2 B1 F4 115.5(11) . . ?
F2 B1 F3 108.2(11) . . ?
F4 B1 F3 110.9(9) . . ?
F2 B1 F1 106.5(9) . . ?
F4 B1 F1 106.7(10) . . ?
F3 B1 F1 108.9(10) . . ?
Cl1A C1A Cl1B 113.1(7) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.195
_refine_diff_density_min         -1.960
_refine_diff_density_rms         0.111
_database_code_depnum_ccdc_archive 'CCDC 993230'
#######################################################################
#
#                 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_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H42 B Cl2 F4 N O P2 Ru, C1.5 Cl3 H3'
_chemical_formula_sum            'C49.50 H45 B Cl5 F4 N O P2 Ru'
_chemical_formula_weight         1096.93

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2/c

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

_cell_length_a                   23.3968(8)
_cell_length_b                   10.7057(4)
_cell_length_c                   19.1358(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.758(3)
_cell_angle_gamma                90.00
_cell_volume                     4792.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.7757
_cell_measurement_theta_max      28.9755

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2228
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86572
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173
_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            21647
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8438
_reflns_number_gt                7137
_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)+(0.0483P)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         8438
_refine_ls_number_parameters     582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.1173
_refine_ls_goodness_of_fit_ref   1.355
_refine_ls_restrained_S_all      1.355
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru -0.253369(12) -0.28930(2) -0.067617(14) 0.01369(10) Uani 1 1 d . . .
P2 P -0.29111(4) -0.02314(8) 0.12862(5) 0.0165(2) Uani 1 1 d . . .
P1 P -0.17730(4) -0.41898(9) -0.03981(5) 0.0173(2) Uani 1 1 d . . .
Cl2 Cl -0.19161(4) -0.11201(8) -0.08123(5) 0.0219(2) Uani 1 1 d . . .
Cl1 Cl -0.23354(4) -0.34655(9) -0.18800(4) 0.0236(2) Uani 1 1 d . . .
Cl2S Cl 0.01514(7) -0.16901(15) 0.02858(8) 0.0721(4) Uani 1 1 d . . .
C9 C -0.28219(15) -0.3243(3) 0.03652(17) 0.0172(8) Uani 1 1 d . . .
H9A H -0.2582 -0.3825 0.0634 0.021 Uiso 1 1 calc R . .
O1 O -0.31511(10) -0.4318(2) -0.07767(12) 0.0204(6) Uani 1 1 d . . .
Cl1S Cl 0.04008(9) -0.1019(3) 0.17248(11) 0.1211(8) Uani 1 1 d . . .
N1 N -0.32745(12) -0.1796(3) -0.10442(14) 0.0161(6) Uani 1 1 d . . .
C1 C -0.26093(15) -0.2024(3) 0.03350(17) 0.0151(7) Uani 1 1 d . . .
H1A H -0.2238 -0.1946 0.0575 0.018 Uiso 1 1 calc R . .
F4 F 0.46687(12) 0.3576(3) -0.09568(18) 0.0651(9) Uani 1 1 d . . .
C133 C -0.31259(18) 0.2263(3) 0.15519(19) 0.0235(9) Uani 1 1 d . . .
H13A H -0.2741 0.2316 0.1675 0.028 Uiso 1 1 calc R . .
C220 C -0.19831(16) -0.5811(3) -0.05544(19) 0.0218(8) Uani 1 1 d . . .
C4 C -0.35146(15) -0.0777(3) -0.07366(18) 0.0185(8) Uani 1 1 d . . .
C132 C -0.39497(16) 0.1053(4) 0.11876(19) 0.0250(9) Uani 1 1 d . . .
H13B H -0.4117 0.0289 0.1077 0.030 Uiso 1 1 calc R . .
C130 C -0.33677(15) 0.1113(3) 0.13605(18) 0.0192(8) Uani 1 1 d . . .
C3 C -0.33256(15) -0.0355(3) -0.00427(18) 0.0178(8) Uani 1 1 d . . .
H3A H -0.3482 0.0399 0.0102 0.021 Uiso 1 1 calc R . .
F3 F 0.53491(15) 0.2287(3) -0.0505(2) 0.0910(13) Uani 1 1 d . . .
C7 C -0.39957(17) -0.1618(4) -0.1948(2) 0.0288(9) Uani 1 1 d . . .
H7A H -0.4153 -0.1937 -0.2359 0.035 Uiso 1 1 calc R . .
C8 C -0.35302(16) -0.2185(4) -0.16391(19) 0.0240(9) Uani 1 1 d . . .
H8A H -0.3381 -0.2888 -0.1857 0.029 Uiso 1 1 calc R . .
C116 C -0.21895(15) 0.0251(3) 0.14522(19) 0.0192(8) Uani 1 1 d . . .
C228 C -0.19840(19) -0.7664(4) -0.1273(2) 0.0360(11) Uani 1 1 d . . .
H22A H -0.1831 -0.8117 -0.1641 0.043 Uiso 1 1 calc R . .
C131 C -0.42750(18) 0.2129(4) 0.1181(2) 0.0299(10) Uani 1 1 d . . .
H13C H -0.4660 0.2089 0.1055 0.036 Uiso 1 1 calc R . .
C224 C -0.17651(17) -0.6501(4) -0.1104(2) 0.0292(9) Uani 1 1 d . . .
H22B H -0.1467 -0.6176 -0.1364 0.035 Uiso 1 1 calc R . .
C230 C -0.10873(15) -0.4068(3) -0.08448(19) 0.0207(8) Uani 1 1 d . . .
C120 C -0.30802(16) -0.1456(3) 0.18943(18) 0.0185(8) Uani 1 1 d . . .
C2 C -0.29640(14) -0.0883(3) 0.04137(18) 0.0160(8) Uani 1 1 d . . .
C218 C -0.12738(16) -0.2991(4) 0.0729(2) 0.0277(9) Uani 1 1 d . . .
H21A H -0.1227 -0.2352 0.0406 0.033 Uiso 1 1 calc R . .
C127 C -0.33131(19) -0.3460(4) 0.2758(2) 0.0364(11) Uani 1 1 d . . .
H12A H -0.3396 -0.4135 0.3046 0.044 Uiso 1 1 calc R . .
C11 C -0.35115(16) -0.4402(3) -0.0316(2) 0.0238(9) Uani 1 1 d . . .
F2 F 0.49629(19) 0.1838(4) -0.1513(2) 0.1064(15) Uani 1 1 d . . .
C5 C -0.39768(17) -0.0160(4) -0.1031(2) 0.0267(9) Uani 1 1 d . . .
H5A H -0.4121 0.0547 -0.0813 0.032 Uiso 1 1 calc R . .
C10 C -0.34403(15) -0.3609(3) 0.03145(19) 0.0199(8) Uani 1 1 d . . .
H10A H -0.3550 -0.4069 0.0728 0.024 Uiso 1 1 calc R . .
H10B H -0.3679 -0.2871 0.0276 0.024 Uiso 1 1 calc R . .
C210 C -0.15230(15) -0.4116(4) 0.05170(19) 0.0217(8) Uani 1 1 d . . .
C126 C -0.27945(18) -0.3394(4) 0.24328(19) 0.0273(9) Uani 1 1 d . . .
H12B H -0.2526 -0.4024 0.2503 0.033 Uiso 1 1 calc R . .
C115 C -0.18358(17) 0.0526(4) 0.0903(2) 0.0306(10) Uani 1 1 d . . .
H11A H -0.1964 0.0431 0.0445 0.037 Uiso 1 1 calc R . .
C235 C -0.09896(17) -0.3219(4) -0.1369(2) 0.0281(9) Uani 1 1 d . . .
H23A H -0.1280 -0.2675 -0.1507 0.034 Uiso 1 1 calc R . .
C6 C -0.42265(17) -0.0573(4) -0.1641(2) 0.0285(9) Uani 1 1 d . . .
H6A H -0.4539 -0.0163 -0.1840 0.034 Uiso 1 1 calc R . .
C234 C -0.06450(16) -0.4885(4) -0.0642(2) 0.0279(9) Uani 1 1 d . . .
H23B H -0.0702 -0.5458 -0.0284 0.033 Uiso 1 1 calc R . .
C223 C -0.24335(18) -0.6321(4) -0.0179(2) 0.0311(10) Uani 1 1 d . . .
H22C H -0.2587 -0.5881 0.0193 0.037 Uiso 1 1 calc R . .
C222 C -0.2430(2) -0.8151(4) -0.0897(3) 0.0395(11) Uani 1 1 d . . .
H22D H -0.2578 -0.8934 -0.1008 0.047 Uiso 1 1 calc R . .
C125 C -0.26692(16) -0.2403(4) 0.20042(18) 0.0219(8) Uani 1 1 d . . .
H12C H -0.2316 -0.2357 0.1788 0.026 Uiso 1 1 calc R . .
C114 C -0.19960(17) 0.0390(4) 0.2145(2) 0.0261(9) Uani 1 1 d . . .
H11B H -0.2236 0.0199 0.2514 0.031 Uiso 1 1 calc R . .
C214 C -0.10941(18) -0.2816(5) 0.1421(2) 0.0393(11) Uani 1 1 d . . .
H21B H -0.0928 -0.2063 0.1558 0.047 Uiso 1 1 calc R . .
C213 C -0.15756(17) -0.5072(4) 0.1006(2) 0.0315(10) Uani 1 1 d . . .
H21C H -0.1724 -0.5841 0.0871 0.038 Uiso 1 1 calc R . .
F1 F 0.44356(14) 0.1630(3) -0.0611(2) 0.0916(13) Uani 1 1 d . . .
C123 C -0.35980(17) -0.1518(4) 0.2215(2) 0.0280(9) Uani 1 1 d . . .
H12D H -0.3871 -0.0900 0.2141 0.034 Uiso 1 1 calc R . .
C232 C -0.00333(18) -0.3980(4) -0.1487(2) 0.0407(12) Uani 1 1 d . . .
H23C H 0.0321 -0.3943 -0.1700 0.049 Uiso 1 1 calc R . .
C212 C -0.14063(19) -0.4877(5) 0.1699(2) 0.0429(12) Uani 1 1 d . . .
H21D H -0.1458 -0.5506 0.2027 0.051 Uiso 1 1 calc R . .
C233 C -0.04680(18) -0.3165(4) -0.1690(2) 0.0368(11) Uani 1 1 d . . .
H23D H -0.0406 -0.2584 -0.2042 0.044 Uiso 1 1 calc R . .
C111 C -0.1099(2) 0.1084(5) 0.1738(3) 0.0545(15) Uani 1 1 d . . .
H11C H -0.0730 0.1366 0.1831 0.065 Uiso 1 1 calc R . .
C12 C -0.3998(2) -0.5286(4) -0.0385(2) 0.0447(12) Uani 1 1 d . . .
H12E H -0.3976 -0.5718 -0.0823 0.067 Uiso 1 1 calc R . .
H12F H -0.4351 -0.4832 -0.0366 0.067 Uiso 1 1 calc R . .
H12G H -0.3982 -0.5879 -0.0009 0.067 Uiso 1 1 calc R . .
C231 C -0.01316(18) -0.4837(4) -0.0970(2) 0.0384(11) Uani 1 1 d . . .
H23E H 0.0156 -0.5394 -0.0841 0.046 Uiso 1 1 calc R . .
C121 C -0.37100(19) -0.2523(4) 0.2657(2) 0.0401(11) Uani 1 1 d . . .
H12H H -0.4058 -0.2561 0.2886 0.048 Uiso 1 1 calc R . .
C221 C -0.2654(2) -0.7481(4) -0.0359(3) 0.0401(11) Uani 1 1 d . . .
H22E H -0.2958 -0.7807 -0.0110 0.048 Uiso 1 1 calc R . .
C211 C -0.11640(19) -0.3762(5) 0.1901(2) 0.0458(13) Uani 1 1 d . . .
H21E H -0.1047 -0.3645 0.2363 0.055 Uiso 1 1 calc R . .
C113 C -0.14503(19) 0.0811(4) 0.2274(2) 0.0388(11) Uani 1 1 d . . .
H11D H -0.1321 0.0909 0.2733 0.047 Uiso 1 1 calc R . .
C112 C -0.1288(2) 0.0945(5) 0.1043(3) 0.0486(13) Uani 1 1 d . . .
H11E H -0.1045 0.1135 0.0678 0.058 Uiso 1 1 calc R . .
B1 B 0.4853(2) 0.2365(5) -0.0848(3) 0.0423(14) Uani 1 1 d . . .
C1S C 0.0566(3) -0.0785(7) 0.0867(4) 0.090(2) Uani 1 1 d . . .
H1SA H 0.0966 -0.0981 0.0801 0.109 Uiso 1 1 calc R . .
H1SB H 0.0511 0.0091 0.0755 0.109 Uiso 1 1 calc R . .
C134 C -0.34680(19) 0.3323(4) 0.1555(2) 0.0313(10) Uani 1 1 d . . .
H13D H -0.3312 0.4085 0.1692 0.038 Uiso 1 1 calc R . .
C135 C -0.40352(19) 0.3260(4) 0.1360(2) 0.0332(10) Uani 1 1 d . . .
H13E H -0.4256 0.3982 0.1348 0.040 Uiso 1 1 calc R . .
Cl1B Cl -0.45252(6) -0.45289(15) -0.20187(8) 0.0692(4) Uani 1 1 d . . .
C2S C -0.5000 -0.5424(6) -0.2500 0.0450(17) Uani 1 2 d S . .
H2SA H -0.5212 -0.5957 -0.2186 0.054 Uiso 0.50 1 calc PR . .
H2SB H -0.4788 -0.5957 -0.2814 0.054 Uiso 0.50 1 calc PR . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O1 2.108(2) . ?
Ru1 C9 2.145(3) . ?
Ru1 C1 2.156(3) . ?
Ru1 N1 2.202(3) . ?
Ru1 P1 2.3137(9) . ?
Ru1 Cl2 2.4017(9) . ?
Ru1 Cl1 2.4344(9) . ?
P2 C116 1.790(4) . ?
P2 C130 1.799(4) . ?
P2 C120 1.800(4) . ?
P2 C2 1.812(3) . ?
P1 C220 1.827(4) . ?
P1 C230 1.832(4) . ?
P1 C210 1.841(4) . ?
Cl2S C1S 1.757(7) . ?
C9 C1 1.398(5) . ?
C9 C10 1.501(5) . ?
O1 C11 1.231(5) . ?
Cl1S C1S 1.710(7) . ?
N1 C8 1.345(4) . ?
N1 C4 1.364(4) . ?
C1 C2 1.486(5) . ?
F4 B1 1.382(6) . ?
C133 C134 1.388(5) . ?
C133 C130 1.402(5) . ?
C220 C224 1.389(5) . ?
C220 C223 1.394(6) . ?
C4 C5 1.381(5) . ?
C4 C3 1.465(5) . ?
C132 C131 1.381(5) . ?
C132 C130 1.399(5) . ?
C3 C2 1.334(5) . ?
F3 B1 1.327(6) . ?
C7 C8 1.373(5) . ?
C7 C6 1.377(6) . ?
C116 C115 1.378(5) . ?
C116 C114 1.404(5) . ?
C228 C222 1.379(7) . ?
C228 C224 1.382(6) . ?
C131 C135 1.376(6) . ?
C230 C235 1.375(5) . ?
C230 C234 1.406(5) . ?
C120 C123 1.367(5) . ?
C120 C125 1.411(5) . ?
C218 C210 1.396(5) . ?
C218 C214 1.397(6) . ?
C127 C126 1.373(6) . ?
C127 C121 1.379(6) . ?
C11 C10 1.483(5) . ?
C11 C12 1.485(5) . ?
F2 B1 1.419(7) . ?
C5 C6 1.372(5) . ?
C210 C213 1.394(5) . ?
C126 C125 1.375(5) . ?
C115 C112 1.381(6) . ?
C235 C233 1.375(6) . ?
C234 C231 1.364(6) . ?
C223 C221 1.387(6) . ?
C222 C221 1.364(7) . ?
C114 C113 1.373(6) . ?
C214 C211 1.378(7) . ?
C213 C212 1.394(6) . ?
F1 B1 1.338(6) . ?
C123 C121 1.394(6) . ?
C232 C231 1.371(6) . ?
C232 C233 1.391(6) . ?
C212 C211 1.375(7) . ?
C111 C113 1.355(7) . ?
C111 C112 1.403(6) . ?
C134 C135 1.376(6) . ?
Cl1B C2S 1.724(4) . ?
C2S Cl1B 1.724(4) 2_454 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ru1 C9 74.63(11) . . ?
O1 Ru1 C1 109.26(12) . . ?
C9 Ru1 C1 37.92(12) . . ?
O1 Ru1 N1 79.72(10) . . ?
C9 Ru1 N1 97.73(12) . . ?
C1 Ru1 N1 89.05(12) . . ?
O1 Ru1 P1 96.36(7) . . ?
C9 Ru1 P1 86.10(10) . . ?
C1 Ru1 P1 97.14(9) . . ?
N1 Ru1 P1 173.52(8) . . ?
O1 Ru1 Cl2 167.06(7) . . ?
C9 Ru1 Cl2 115.83(9) . . ?
C1 Ru1 Cl2 79.23(10) . . ?
N1 Ru1 Cl2 90.90(8) . . ?
P1 Ru1 Cl2 92.12(3) . . ?
O1 Ru1 Cl1 82.55(7) . . ?
C9 Ru1 Cl1 154.34(10) . . ?
C1 Ru1 Cl1 167.61(10) . . ?
N1 Ru1 Cl1 89.47(8) . . ?
P1 Ru1 Cl1 84.89(3) . . ?
Cl2 Ru1 Cl1 88.50(3) . . ?
C116 P2 C130 108.35(17) . . ?
C116 P2 C120 108.06(17) . . ?
C130 P2 C120 113.31(17) . . ?
C116 P2 C2 109.10(16) . . ?
C130 P2 C2 110.33(16) . . ?
C120 P2 C2 107.59(16) . . ?
C220 P1 C230 103.08(17) . . ?
C220 P1 C210 106.14(17) . . ?
C230 P1 C210 99.88(16) . . ?
C220 P1 Ru1 109.13(12) . . ?
C230 P1 Ru1 121.72(12) . . ?
C210 P1 Ru1 115.27(12) . . ?
C1 C9 C10 125.8(3) . . ?
C1 C9 Ru1 71.5(2) . . ?
C10 C9 Ru1 107.5(2) . . ?
C11 O1 Ru1 117.5(2) . . ?
C8 N1 C4 115.6(3) . . ?
C8 N1 Ru1 116.4(2) . . ?
C4 N1 Ru1 128.0(2) . . ?
C9 C1 C2 124.3(3) . . ?
C9 C1 Ru1 70.61(18) . . ?
C2 C1 Ru1 119.9(2) . . ?
C134 C133 C130 119.2(4) . . ?
C224 C220 C223 118.0(4) . . ?
C224 C220 P1 121.9(3) . . ?
C223 C220 P1 119.4(3) . . ?
N1 C4 C5 122.1(3) . . ?
N1 C4 C3 121.1(3) . . ?
C5 C4 C3 116.6(3) . . ?
C131 C132 C130 119.9(4) . . ?
C132 C130 C133 119.4(3) . . ?
C132 C130 P2 121.4(3) . . ?
C133 C130 P2 119.0(3) . . ?
C2 C3 C4 130.1(3) . . ?
C8 C7 C6 119.3(4) . . ?
N1 C8 C7 124.6(4) . . ?
C115 C116 C114 120.5(3) . . ?
C115 C116 P2 120.1(3) . . ?
C114 C116 P2 119.3(3) . . ?
C222 C228 C224 119.9(4) . . ?
C135 C131 C132 120.6(4) . . ?
C228 C224 C220 121.2(4) . . ?
C235 C230 C234 119.0(4) . . ?
C235 C230 P1 122.8(3) . . ?
C234 C230 P1 118.2(3) . . ?
C123 C120 C125 120.2(3) . . ?
C123 C120 P2 122.0(3) . . ?
C125 C120 P2 117.7(3) . . ?
C3 C2 C1 129.2(3) . . ?
C3 C2 P2 118.4(3) . . ?
C1 C2 P2 112.2(2) . . ?
C210 C218 C214 120.8(4) . . ?
C126 C127 C121 119.7(4) . . ?
O1 C11 C10 118.1(3) . . ?
O1 C11 C12 121.0(4) . . ?
C10 C11 C12 120.9(4) . . ?
C6 C5 C4 121.1(4) . . ?
C11 C10 C9 107.5(3) . . ?
C213 C210 C218 118.5(4) . . ?
C213 C210 P1 125.3(3) . . ?
C218 C210 P1 116.1(3) . . ?
C127 C126 C125 120.5(4) . . ?
C116 C115 C112 119.2(4) . . ?
C230 C235 C233 120.7(4) . . ?
C5 C6 C7 117.3(4) . . ?
C231 C234 C230 119.9(4) . . ?
C221 C223 C220 120.2(4) . . ?
C221 C222 C228 119.7(4) . . ?
C126 C125 C120 119.6(4) . . ?
C113 C114 C116 119.5(4) . . ?
C211 C214 C218 119.7(4) . . ?
C210 C213 C212 120.2(4) . . ?
C120 C123 C121 119.0(4) . . ?
C231 C232 C233 119.5(4) . . ?
C211 C212 C213 120.5(4) . . ?
C235 C233 C232 119.9(4) . . ?
C113 C111 C112 120.6(4) . . ?
C234 C231 C232 121.0(4) . . ?
C127 C121 C123 121.0(4) . . ?
C222 C221 C223 120.9(4) . . ?
C212 C211 C214 120.2(4) . . ?
C111 C113 C114 120.4(4) . . ?
C115 C112 C111 119.8(4) . . ?
F3 B1 F1 115.7(5) . . ?
F3 B1 F4 113.7(4) . . ?
F1 B1 F4 112.0(4) . . ?
F3 B1 F2 104.5(4) . . ?
F1 B1 F2 102.2(5) . . ?
F4 B1 F2 107.3(5) . . ?
Cl1S C1S Cl2S 113.4(4) . . ?
C135 C134 C133 120.9(4) . . ?
C134 C135 C131 119.9(4) . . ?
Cl1B C2S Cl1B 112.5(4) . 2_454 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.047
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.093
_database_code_depnum_ccdc_archive 'CCDC 993231'
