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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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data_ruhclco

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H36 Cl N O P2 Ru'
_chemical_formula_sum            'C36 H36 Cl N O P2 Ru'
_chemical_formula_weight         697.12

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'
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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ORTHORHOMBIC
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   29.3801(18)
_cell_length_b                   12.5765(8)
_cell_length_c                   33.827(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12499.2(14)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.4
_cell_measurement_theta_max      30.6

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5728
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.8129
_exptl_absorpt_correction_T_max  0.9315
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(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  'BRUKER SMART APEX CCD'
_diffrn_measurement_method       OMEGA
_diffrn_detector_area_resol_mean 0.3
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            263907
_diffrn_reflns_av_R_equivalents  0.1108
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         30.63
_reflns_number_total             19177
_reflns_number_gt                14078
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'BRUKER SMART APEX CCD'
_computing_cell_refinement       'BRUKER SMART APEX CCD'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  'WINGX VI.80.01'

_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 > 2σ(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)+(0.0355P)²+32.5160P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19177
_refine_ls_number_parameters     765
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1150
_refine_ls_wR_factor_gt          0.1025
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.600288(7) 0.352563(19) 0.211592(7) 0.01468(5) Uani 1 1 d . . .
Cl1 Cl 0.53031(2) 0.24122(6) 0.20425(2) 0.02281(16) Uani 1 1 d . . .
P2 P 0.56492(2) 0.49766(6) 0.18311(2) 0.01676(15) Uani 1 1 d . . .
P1 P 0.63887(2) 0.23857(7) 0.25249(2) 0.01733(15) Uani 1 1 d . . .
N1 N 0.57462(8) 0.4230(2) 0.26900(7) 0.0179(5) Uani 1 1 d . . .
C1 C 0.62624(10) 0.2984(3) 0.16702(9) 0.0204(6) Uani 1 1 d . . .
C2 C 0.62644(10) 0.2914(3) 0.30193(9) 0.0241(7) Uani 1 1 d . . .
H2A H 0.6018 0.2492 0.3143 0.029 Uiso 1 1 calc R . .
H2B H 0.6539 0.2858 0.3188 0.029 Uiso 1 1 calc R . .
C3 C 0.61179(11) 0.4080(3) 0.29879(9) 0.0247(7) Uani 1 1 d . . .
H3A H 0.6011 0.4328 0.3249 0.030 Uiso 1 1 calc R . .
H3B H 0.6384 0.4518 0.2912 0.030 Uiso 1 1 calc R . .
C4 C 0.56642(11) 0.5388(3) 0.26292(9) 0.0221(6) Uani 1 1 d . . .
H4A H 0.5961 0.5756 0.2604 0.026 Uiso 1 1 calc R . .
H4B H 0.5507 0.5680 0.2864 0.026 Uiso 1 1 calc R . .
C5 C 0.53777(10) 0.5612(3) 0.22618(9) 0.0207(6) Uani 1 1 d . . .
H5A H 0.5355 0.6389 0.2219 0.025 Uiso 1 1 calc R . .
H5B H 0.5067 0.5327 0.2298 0.025 Uiso 1 1 calc R . .
C6 C 0.70083(10) 0.2315(3) 0.25108(9) 0.0212(6) Uani 1 1 d . . .
C7 C 0.72371(12) 0.1418(3) 0.26467(14) 0.0405(10) Uani 1 1 d . . .
H7 H 0.7068 0.0825 0.2740 0.049 Uiso 1 1 calc R . .
C8 C 0.77116(13) 0.1382(4) 0.26469(16) 0.0501(12) Uani 1 1 d . . .
H8 H 0.7864 0.0764 0.2739 0.060 Uiso 1 1 calc R . .
C9 C 0.79598(12) 0.2245(4) 0.25138(12) 0.0396(10) Uani 1 1 d . . .
H9 H 0.8283 0.2213 0.2507 0.048 Uiso 1 1 calc R . .
C10 C 0.77394(12) 0.3144(4) 0.23927(12) 0.0383(9) Uani 1 1 d . . .
H10 H 0.7910 0.3746 0.2309 0.046 Uiso 1 1 calc R . .
C11 C 0.72646(11) 0.3182(3) 0.23908(11) 0.0322(8) Uani 1 1 d . . .
H11 H 0.7115 0.3812 0.2306 0.039 Uiso 1 1 calc R . .
C12 C 0.62296(10) 0.0989(3) 0.25207(10) 0.0243(7) Uani 1 1 d . . .
C13 C 0.63032(12) 0.0426(3) 0.21685(12) 0.0340(8) Uani 1 1 d . . .
H13 H 0.6441 0.0775 0.1950 0.041 Uiso 1 1 calc R . .
C14 C 0.61773(14) -0.0632(3) 0.21360(15) 0.0464(11) Uani 1 1 d . . .
H14 H 0.6239 -0.1015 0.1900 0.056 Uiso 1 1 calc R . .
C15 C 0.59594(14) -0.1134(3) 0.24507(17) 0.0506(13) Uani 1 1 d . . .
H15 H 0.5866 -0.1855 0.2428 0.061 Uiso 1 1 calc R . .
C16 C 0.58818(14) -0.0595(3) 0.27863(16) 0.0489(12) Uani 1 1 d . . .
H16 H 0.5731 -0.0939 0.2999 0.059 Uiso 1 1 calc R . .
C17 C 0.60186(12) 0.0465(3) 0.28295(13) 0.0366(9) Uani 1 1 d . . .
H17 H 0.5966 0.0825 0.3072 0.044 Uiso 1 1 calc R . .
C18 C 0.51973(10) 0.4779(3) 0.14676(9) 0.0205(6) Uani 1 1 d . . .
C19 C 0.48165(11) 0.5422(3) 0.14417(11) 0.0287(7) Uani 1 1 d . . .
H19 H 0.4778 0.5994 0.1622 0.034 Uiso 1 1 calc R . .
C20 C 0.44879(12) 0.5234(3) 0.11515(12) 0.0355(9) Uani 1 1 d . . .
H20 H 0.4227 0.5680 0.1136 0.043 Uiso 1 1 calc R . .
C21 C 0.45371(12) 0.4417(3) 0.08894(11) 0.0353(9) Uani 1 1 d . . .
H21 H 0.4311 0.4293 0.0694 0.042 Uiso 1 1 calc R . .
C22 C 0.49162(12) 0.3772(3) 0.09087(10) 0.0317(8) Uani 1 1 d . . .
H22 H 0.4955 0.3213 0.0723 0.038 Uiso 1 1 calc R . .
C23 C 0.52400(11) 0.3941(3) 0.11992(10) 0.0250(7) Uani 1 1 d . . .
H23 H 0.5495 0.3479 0.1216 0.030 Uiso 1 1 calc R . .
C24 C 0.59954(10) 0.6018(2) 0.15997(9) 0.0192(6) Uani 1 1 d . . .
C25 C 0.64663(11) 0.6005(3) 0.16275(11) 0.0306(8) Uani 1 1 d . . .
H25 H 0.6613 0.5454 0.1772 0.037 Uiso 1 1 calc R . .
C26 C 0.67282(12) 0.6796(3) 0.14456(12) 0.0356(9) Uani 1 1 d . . .
H26 H 0.7050 0.6783 0.1470 0.043 Uiso 1 1 calc R . .
C27 C 0.65235(12) 0.7586(3) 0.12336(10) 0.0261(7) Uani 1 1 d . . .
H27 H 0.6703 0.8120 0.1110 0.031 Uiso 1 1 calc R . .
C28 C 0.60583(12) 0.7608(3) 0.11995(12) 0.0332(8) Uani 1 1 d . . .
H28 H 0.5916 0.8154 0.1050 0.040 Uiso 1 1 calc R . .
C29 C 0.57939(12) 0.6833(3) 0.13823(12) 0.0321(8) Uani 1 1 d . . .
H29 H 0.5472 0.6860 0.1359 0.039 Uiso 1 1 calc R . .
C30 C 0.53118(10) 0.3697(2) 0.28374(9) 0.0189(6) Uani 1 1 d . . .
H30A H 0.5069 0.3830 0.2641 0.023 Uiso 1 1 calc R . .
H30B H 0.5365 0.2920 0.2844 0.023 Uiso 1 1 calc R . .
C31 C 0.51345(10) 0.4033(3) 0.32406(9) 0.0194(6) Uani 1 1 d . . .
C32 C 0.52581(10) 0.3485(3) 0.35789(9) 0.0224(6) Uani 1 1 d . . .
H32 H 0.5464 0.2905 0.3558 0.027 Uiso 1 1 calc R . .
C33 C 0.50880(11) 0.3765(3) 0.39478(10) 0.0277(7) Uani 1 1 d . . .
H33 H 0.5181 0.3390 0.4178 0.033 Uiso 1 1 calc R . .
C34 C 0.47793(12) 0.4601(3) 0.39769(11) 0.0311(8) Uani 1 1 d . . .
H34 H 0.4661 0.4799 0.4228 0.037 Uiso 1 1 calc R . .
C35 C 0.46452(11) 0.5143(3) 0.36400(11) 0.0279(7) Uani 1 1 d . . .
H35 H 0.4431 0.5708 0.3659 0.033 Uiso 1 1 calc R . .
C36 C 0.48231(11) 0.4862(3) 0.32754(10) 0.0244(7) Uani 1 1 d . . .
H36 H 0.4731 0.5240 0.3046 0.029 Uiso 1 1 calc R . .
O1 O 0.64277(8) 0.2607(2) 0.13952(7) 0.0313(6) Uani 1 1 d . . .
Ru2 Ru 0.352759(7) 0.632761(19) 0.538713(7) 0.01612(6) Uani 1 1 d . . .
P3 P 0.32274(3) 0.48989(7) 0.57309(2) 0.01984(16) Uani 1 1 d . . .
P4 P 0.38958(2) 0.74102(6) 0.49473(2) 0.01664(15) Uani 1 1 d . . .
Cl2 Cl 0.27662(2) 0.71979(6) 0.53632(2) 0.02365(16) Uani 1 1 d . . .
N2 N 0.33627(8) 0.5345(2) 0.48457(8) 0.0184(5) Uani 1 1 d . . .
C37 C 0.37103(10) 0.7077(3) 0.58147(9) 0.0193(6) Uani 1 1 d . . .
C38 C 0.30580(10) 0.4005(3) 0.53279(10) 0.0230(6) Uani 1 1 d . . .
H38A H 0.3085 0.3256 0.5415 0.028 Uiso 1 1 calc R . .
H38B H 0.2737 0.4139 0.5254 0.028 Uiso 1 1 calc R . .
C39 C 0.33687(10) 0.4202(2) 0.49708(9) 0.0205(6) Uani 1 1 d . . .
H39A H 0.3684 0.3995 0.5039 0.025 Uiso 1 1 calc R . .
H39B H 0.3268 0.3752 0.4747 0.025 Uiso 1 1 calc R . .
C40 C 0.37390(10) 0.5517(3) 0.45541(9) 0.0192(6) Uani 1 1 d . . .
H40A H 0.3659 0.5163 0.4302 0.023 Uiso 1 1 calc R . .
H40B H 0.4021 0.5182 0.4656 0.023 Uiso 1 1 calc R . .
C41 C 0.38305(10) 0.6698(2) 0.44745(9) 0.0191(6) Uani 1 1 d . . .
H41A H 0.3574 0.7007 0.4323 0.023 Uiso 1 1 calc R . .
H41B H 0.4111 0.6776 0.4315 0.023 Uiso 1 1 calc R . .
C42 C 0.35990(11) 0.4106(3) 0.60483(10) 0.0237(7) Uani 1 1 d . . .
C43 C 0.40627(11) 0.4135(3) 0.60003(11) 0.0289(7) Uani 1 1 d . . .
H43 H 0.4191 0.4596 0.5808 0.035 Uiso 1 1 calc R . .
C44 C 0.43475(12) 0.3503(3) 0.62277(12) 0.0346(8) Uani 1 1 d . . .
H44 H 0.4667 0.3528 0.6186 0.042 Uiso 1 1 calc R . .
C45 C 0.41736(12) 0.2850(3) 0.65090(12) 0.0322(8) Uani 1 1 d . . .
H45 H 0.4369 0.2397 0.6657 0.039 Uiso 1 1 calc R . .
C46 C 0.37173(14) 0.2849(4) 0.65773(14) 0.0457(11) Uani 1 1 d . . .
H46 H 0.3596 0.2429 0.6786 0.055 Uiso 1 1 calc R . .
C47 C 0.34279(13) 0.3458(4) 0.63447(13) 0.0435(11) Uani 1 1 d . . .
H47 H 0.3109 0.3431 0.6389 0.052 Uiso 1 1 calc R . .
C48 C 0.27276(10) 0.5092(3) 0.60384(9) 0.0226(6) Uani 1 1 d . . .
C49 C 0.27226(12) 0.5979(3) 0.62828(11) 0.0308(8) Uani 1 1 d . . .
H49 H 0.2968 0.6470 0.6273 0.037 Uiso 1 1 calc R . .
C50 C 0.23644(14) 0.6160(3) 0.65418(12) 0.0395(9) Uani 1 1 d . . .
H50 H 0.2368 0.6759 0.6713 0.047 Uiso 1 1 calc R . .
C51 C 0.20008(14) 0.5455(4) 0.65474(13) 0.0457(11) Uani 1 1 d . . .
H51 H 0.1752 0.5581 0.6721 0.055 Uiso 1 1 calc R . .
C52 C 0.19962(13) 0.4574(3) 0.63042(12) 0.0386(9) Uani 1 1 d . . .
H52 H 0.1745 0.4098 0.6309 0.046 Uiso 1 1 calc R . .
C53 C 0.23636(11) 0.4387(3) 0.60507(11) 0.0281(7) Uani 1 1 d . . .
H53 H 0.2364 0.3775 0.5886 0.034 Uiso 1 1 calc R . .
C54 C 0.45110(10) 0.7561(3) 0.50091(9) 0.0205(6) Uani 1 1 d . . .
C59 C 0.48024(11) 0.6721(3) 0.49173(10) 0.0258(7) Uani 1 1 d . . .
H59 H 0.4678 0.6081 0.4814 0.031 Uiso 1 1 calc R . .
C55 C 0.46970(11) 0.8479(3) 0.51669(10) 0.0275(7) Uani 1 1 d . . .
H55 H 0.4504 0.9061 0.5229 0.033 Uiso 1 1 calc R . .
C56 C 0.51656(12) 0.8562(3) 0.52361(12) 0.0337(8) Uani 1 1 d . . .
H56 H 0.5288 0.9186 0.5353 0.040 Uiso 1 1 calc R . .
C57 C 0.54484(11) 0.7726(3) 0.51316(11) 0.0334(8) Uani 1 1 d . . .
H57 H 0.5768 0.7789 0.5169 0.040 Uiso 1 1 calc R . .
C58 C 0.52701(11) 0.6797(3) 0.49735(10) 0.0293(8) Uani 1 1 d . . .
H58 H 0.5465 0.6223 0.4905 0.035 Uiso 1 1 calc R . .
C60 C 0.37028(10) 0.8765(3) 0.48588(9) 0.0198(6) Uani 1 1 d . . .
C61 C 0.37783(11) 0.9292(3) 0.45069(11) 0.0272(7) Uani 1 1 d . . .
H61 H 0.3939 0.8947 0.4300 0.033 Uiso 1 1 calc R . .
C62 C 0.36206(13) 1.0326(3) 0.44538(12) 0.0359(9) Uani 1 1 d . . .
H62 H 0.3673 1.0679 0.4210 0.043 Uiso 1 1 calc R . .
C63 C 0.33857(12) 1.0849(3) 0.47556(11) 0.0305(8) Uani 1 1 d . . .
H63 H 0.3276 1.1553 0.4718 0.037 Uiso 1 1 calc R . .
C64 C 0.33145(12) 1.0328(3) 0.51098(11) 0.0295(7) Uani 1 1 d . . .
H64 H 0.3158 1.0678 0.5318 0.035 Uiso 1 1 calc R . .
C65 C 0.34689(11) 0.9300(3) 0.51626(10) 0.0238(7) Uani 1 1 d . . .
H65 H 0.3416 0.8950 0.5407 0.029 Uiso 1 1 calc R . .
C66 C 0.29118(9) 0.5632(3) 0.46642(9) 0.0197(6) Uani 1 1 d . . .
H66A H 0.2923 0.6392 0.4589 0.024 Uiso 1 1 calc R . .
H66B H 0.2675 0.5556 0.4870 0.024 Uiso 1 1 calc R . .
C67 C 0.27620(10) 0.5001(3) 0.43066(10) 0.0212(6) Uani 1 1 d . . .
C68 C 0.24928(11) 0.4087(3) 0.43496(10) 0.0258(7) Uani 1 1 d . . .
H68 H 0.2425 0.3833 0.4608 0.031 Uiso 1 1 calc R . .
C69 C 0.23264(11) 0.3557(3) 0.40309(11) 0.0287(7) Uani 1 1 d . . .
H69 H 0.2146 0.2937 0.4067 0.034 Uiso 1 1 calc R . .
C70 C 0.24203(11) 0.3923(3) 0.36505(11) 0.0306(8) Uani 1 1 d . . .
H70 H 0.2302 0.3552 0.3428 0.037 Uiso 1 1 calc R . .
C71 C 0.26864(11) 0.4828(3) 0.35929(10) 0.0266(7) Uani 1 1 d . . .
H71 H 0.2751 0.5079 0.3334 0.032 Uiso 1 1 calc R . .
C72 C 0.28550(11) 0.5355(3) 0.39236(10) 0.0262(7) Uani 1 1 d . . .
H72 H 0.3038 0.5971 0.3888 0.031 Uiso 1 1 calc R . .
O2 O 0.38223(8) 0.7593(2) 0.60834(7) 0.0293(5) Uani 1 1 d . . .
H1 H 0.6435(16) 0.419(4) 0.2210(14) 0.063(15) Uiso 1 1 d . . .
H2 H 0.4029(13) 0.576(3) 0.5377(12) 0.040(11) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C1 1.822(3) . ?
Ru1 N1 2.264(2) . ?
Ru1 P1 2.2922(8) . ?
Ru1 P2 2.3105(8) . ?
Ru1 Cl1 2.4998(8) . ?
Ru1 H1 1.55(5) . ?
P2 C18 1.826(3) . ?
P2 C24 1.834(3) . ?
P2 C5 1.844(3) . ?
P1 C12 1.817(4) . ?
P1 C6 1.823(3) . ?
P1 C2 1.836(3) . ?
N1 C4 1.490(4) . ?
N1 C3 1.498(4) . ?
N1 C30 1.526(4) . ?
C1 O1 1.152(4) . ?
C2 C3 1.532(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.528(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C11 1.386(5) . ?
C6 C7 1.391(5) . ?
C7 C8 1.395(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.366(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.396(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.383(5) . ?
C12 C13 1.403(5) . ?
C13 C14 1.386(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.342(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.383(4) . ?
C18 C23 1.397(5) . ?
C19 C20 1.397(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.365(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.387(4) . ?
C24 C29 1.393(5) . ?
C25 C26 1.400(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.365(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.372(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.520(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.385(4) . ?
C31 C36 1.391(4) . ?
C32 C33 1.389(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
Ru2 C37 1.808(3) . ?
Ru2 N2 2.262(3) . ?
Ru2 P4 2.2885(8) . ?
Ru2 P3 2.3149(8) . ?
Ru2 Cl2 2.4917(8) . ?
Ru2 H2 1.64(4) . ?
P3 C48 1.816(3) . ?
P3 C42 1.827(3) . ?
P3 C38 1.836(3) . ?
P4 C60 1.820(3) . ?
P4 C54 1.830(3) . ?
P4 C41 1.843(3) . ?
N2 C40 1.497(4) . ?
N2 C39 1.497(4) . ?
N2 C66 1.504(4) . ?
C37 O2 1.164(4) . ?
C38 C39 1.535(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.534(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.373(4) . ?
C42 C47 1.386(5) . ?
C43 C44 1.387(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.357(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.360(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.389(6) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.389(5) . ?
C48 C53 1.390(4) . ?
C49 C50 1.388(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.389(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.380(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.398(5) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.384(5) . ?
C54 C59 1.395(5) . ?
C59 C58 1.391(4) . ?
C59 H59 0.9500 . ?
C55 C56 1.401(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.387(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.387(5) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C60 C61 1.381(5) . ?
C60 C65 1.407(4) . ?
C61 C62 1.391(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.397(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.382(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.381(5) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C67 1.512(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.397(5) . ?
C67 C68 1.403(5) . ?
C68 C69 1.359(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.394(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.395(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.391(5) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 N1 174.71(11) . . ?
C1 Ru1 P1 93.37(10) . . ?
N1 Ru1 P1 83.79(7) . . ?
C1 Ru1 P2 97.95(10) . . ?
N1 Ru1 P2 84.19(7) . . ?
P1 Ru1 P2 165.49(3) . . ?
C1 Ru1 Cl1 93.01(10) . . ?
N1 Ru1 Cl1 91.75(7) . . ?
P1 Ru1 Cl1 96.68(3) . . ?
P2 Ru1 Cl1 91.78(3) . . ?
C1 Ru1 H1 91.6(18) . . ?
N1 Ru1 H1 83.5(18) . . ?
P1 Ru1 H1 78.8(18) . . ?
P2 Ru1 H1 91.8(18) . . ?
Cl1 Ru1 H1 173.7(18) . . ?
C18 P2 C24 102.29(14) . . ?
C18 P2 C5 106.05(14) . . ?
C24 P2 C5 105.52(14) . . ?
C18 P2 Ru1 120.03(11) . . ?
C24 P2 Ru1 119.51(10) . . ?
C5 P2 Ru1 101.98(11) . . ?
C12 P1 C6 102.11(15) . . ?
C12 P1 C2 107.80(16) . . ?
C6 P1 C2 103.88(14) . . ?
C12 P1 Ru1 118.19(11) . . ?
C6 P1 Ru1 120.55(11) . . ?
C2 P1 Ru1 103.01(11) . . ?
C4 N1 C3 109.5(2) . . ?
C4 N1 C30 109.9(2) . . ?
C3 N1 C30 109.5(2) . . ?
C4 N1 Ru1 108.55(18) . . ?
C3 N1 Ru1 106.55(18) . . ?
C30 N1 Ru1 112.76(17) . . ?
O1 C1 Ru1 177.5(3) . . ?
C3 C2 P1 109.8(2) . . ?
C3 C2 H2A 109.7 . . ?
P1 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
P1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N1 C3 C2 111.9(3) . . ?
N1 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N1 C4 C5 112.5(3) . . ?
N1 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C4 C5 P2 108.9(2) . . ?
C4 C5 H5A 109.9 . . ?
P2 C5 H5A 109.9 . . ?
C4 C5 H5B 109.9 . . ?
P2 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
C11 C6 C7 118.2(3) . . ?
C11 C6 P1 120.8(3) . . ?
C7 C6 P1 120.9(3) . . ?
C6 C7 C8 120.6(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C7 120.1(4) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.2(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C6 C11 C10 121.0(4) . . ?
C6 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C17 C12 C13 118.0(3) . . ?
C17 C12 P1 124.8(3) . . ?
C13 C12 P1 117.1(3) . . ?
C14 C13 C12 120.7(4) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 119.8(5) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 119.7(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 121.4(4) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C12 C17 C16 120.3(4) . . ?
C12 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C23 118.2(3) . . ?
C19 C18 P2 123.5(3) . . ?
C23 C18 P2 118.3(2) . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 120.7(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 119.8(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C23 119.9(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 121.0(3) . . ?
C22 C23 H23 119.5 . . ?
C18 C23 H23 119.5 . . ?
C25 C24 C29 117.9(3) . . ?
C25 C24 P2 121.1(2) . . ?
C29 C24 P2 121.0(2) . . ?
C24 C25 C26 120.7(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 119.8(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C29 120.4(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C24 120.8(3) . . ?
C28 C29 H29 119.6 . . ?
C24 C29 H29 119.6 . . ?
C31 C30 N1 117.2(2) . . ?
C31 C30 H30A 108.0 . . ?
N1 C30 H30A 108.0 . . ?
C31 C30 H30B 108.0 . . ?
N1 C30 H30B 108.0 . . ?
H30A C30 H30B 107.2 . . ?
C32 C31 C36 118.4(3) . . ?
C32 C31 C30 120.9(3) . . ?
C36 C31 C30 120.7(3) . . ?
C31 C32 C33 121.5(3) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C32 C33 C34 119.3(3) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C35 C34 C33 119.9(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 119.9(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 121.0(3) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C37 Ru2 N2 175.01(11) . . ?
C37 Ru2 P4 94.00(10) . . ?
N2 Ru2 P4 84.26(7) . . ?
C37 Ru2 P3 96.65(10) . . ?
N2 Ru2 P3 84.31(7) . . ?
P4 Ru2 P3 165.57(3) . . ?
C37 Ru2 Cl2 93.65(10) . . ?
N2 Ru2 Cl2 91.23(7) . . ?
P4 Ru2 Cl2 98.16(3) . . ?
P3 Ru2 Cl2 90.87(3) . . ?
C37 Ru2 H2 88.7(14) . . ?
N2 Ru2 H2 86.4(14) . . ?
P4 Ru2 H2 79.7(14) . . ?
P3 Ru2 H2 90.8(14) . . ?
Cl2 Ru2 H2 176.9(14) . . ?
C48 P3 C42 102.67(15) . . ?
C48 P3 C38 106.74(15) . . ?
C42 P3 C38 105.30(16) . . ?
C48 P3 Ru2 119.47(11) . . ?
C42 P3 Ru2 119.42(11) . . ?
C38 P3 Ru2 101.88(11) . . ?
C60 P4 C54 103.26(14) . . ?
C60 P4 C41 106.24(14) . . ?
C54 P4 C41 104.63(14) . . ?
C60 P4 Ru2 121.09(10) . . ?
C54 P4 Ru2 117.03(11) . . ?
C41 P4 Ru2 103.06(10) . . ?
C40 N2 C39 108.4(2) . . ?
C40 N2 C66 110.3(2) . . ?
C39 N2 C66 110.8(2) . . ?
C40 N2 Ru2 107.23(17) . . ?
C39 N2 Ru2 107.04(18) . . ?
C66 N2 Ru2 112.83(18) . . ?
O2 C37 Ru2 177.5(3) . . ?
C39 C38 P3 108.9(2) . . ?
C39 C38 H38A 109.9 . . ?
P3 C38 H38A 109.9 . . ?
C39 C38 H38B 109.9 . . ?
P3 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
N2 C39 C38 111.8(3) . . ?
N2 C39 H39A 109.3 . . ?
C38 C39 H39A 109.3 . . ?
N2 C39 H39B 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
N2 C40 C41 112.7(2) . . ?
N2 C40 H40A 109.1 . . ?
C41 C40 H40A 109.1 . . ?
N2 C40 H40B 109.1 . . ?
C41 C40 H40B 109.1 . . ?
H40A C40 H40B 107.8 . . ?
C40 C41 P4 109.7(2) . . ?
C40 C41 H41A 109.7 . . ?
P4 C41 H41A 109.7 . . ?
C40 C41 H41B 109.7 . . ?
P4 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
C43 C42 C47 117.5(3) . . ?
C43 C42 P3 120.6(3) . . ?
C47 C42 P3 121.9(3) . . ?
C42 C43 C44 121.2(3) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C45 C44 C43 120.6(3) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 119.4(3) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C45 C46 C47 120.5(4) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C42 C47 C46 120.8(4) . . ?
C42 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C49 C48 C53 119.1(3) . . ?
C49 C48 P3 117.2(2) . . ?
C53 C48 P3 123.6(3) . . ?
C50 C49 C48 121.0(3) . . ?
C50 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C49 C50 C51 119.2(4) . . ?
C49 C50 H50 120.4 . . ?
C51 C50 H50 120.4 . . ?
C52 C51 C50 120.8(3) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C51 C52 C53 119.6(3) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C48 C53 C52 120.3(3) . . ?
C48 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C55 C54 C59 118.4(3) . . ?
C55 C54 P4 121.4(2) . . ?
C59 C54 P4 120.1(2) . . ?
C58 C59 C54 121.5(3) . . ?
C58 C59 H59 119.2 . . ?
C54 C59 H59 119.2 . . ?
C54 C55 C56 121.0(3) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C57 C56 C55 119.3(3) . . ?
C57 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
C58 C57 C56 120.7(3) . . ?
C58 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
C57 C58 C59 119.0(3) . . ?
C57 C58 H58 120.5 . . ?
C59 C58 H58 120.5 . . ?
C61 C60 C65 118.6(3) . . ?
C61 C60 P4 122.8(2) . . ?
C65 C60 P4 118.7(2) . . ?
C60 C61 C62 120.4(3) . . ?
C60 C61 H61 119.8 . . ?
C62 C61 H61 119.8 . . ?
C61 C62 C63 120.7(4) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C64 C63 C62 119.0(3) . . ?
C64 C63 H63 120.5 . . ?
C62 C63 H63 120.5 . . ?
C65 C64 C63 120.4(3) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C64 C65 C60 120.9(3) . . ?
C64 C65 H65 119.6 . . ?
C60 C65 H65 119.6 . . ?
N2 C66 C67 117.2(2) . . ?
N2 C66 H66A 108.0 . . ?
C67 C66 H66A 108.0 . . ?
N2 C66 H66B 108.0 . . ?
C67 C66 H66B 108.0 . . ?
H66A C66 H66B 107.2 . . ?
C72 C67 C68 117.9(3) . . ?
C72 C67 C66 121.2(3) . . ?
C68 C67 C66 120.7(3) . . ?
C69 C68 C67 121.5(3) . . ?
C69 C68 H68 119.2 . . ?
C67 C68 H68 119.2 . . ?
C68 C69 C70 119.9(3) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 C71 120.6(3) . . ?
C69 C70 H70 119.7 . . ?
C71 C70 H70 119.7 . . ?
C72 C71 C70 118.4(3) . . ?
C72 C71 H71 120.8 . . ?
C70 C71 H71 120.8 . . ?
C71 C72 C67 121.6(3) . . ?
C71 C72 H72 119.2 . . ?
C67 C72 H72 119.2 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        30.63
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.392
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.117
_database_code_depnum_ccdc_archive 'CCDC 997918'
#######################################################################
#
#                 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_ram1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[RuH(OTf)(CO)(PNP)]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H36 N O4 F3 S P2 Ru'
_chemical_formula_sum            'C37 H36 F3 N O4 P2 Ru S'
_chemical_formula_weight         810.74

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'
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'
S S 0.1246 0.1234 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   P41

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z+1/4'
'y, -x, z+3/4'
'-x, -y, z+1/2'

_cell_length_a                   14.9117(6)
_cell_length_b                   14.9117(6)
_cell_length_c                   15.5134(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3449.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      30.6

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1656
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8512
_exptl_absorpt_correction_T_max  0.9364
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            96152
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_sigmaI/netI    0.1101
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         30.64
_reflns_number_total             10500
_reflns_number_gt                7653
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker KAPPA APEX'
_computing_cell_refinement       'Bruker KAPPA APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP 3'
_computing_publication_material  WINGX

_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 > 2σ(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)+(0.0580P)²+6.6001P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_number_reflns         10500
_refine_ls_number_parameters     446
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1199
_refine_ls_wR_factor_gt          0.1012
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_restrained_S_all      0.932
_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 0.87063(2) 0.43193(2) 0.87048(2) 0.01389(8) Uani 1 1 d D . .
P1 P 0.71801(8) 0.42446(8) 0.84118(7) 0.0163(2) Uani 1 1 d . . .
P2 P 1.02356(7) 0.44609(7) 0.85909(7) 0.0147(2) Uani 1 1 d . . .
S1 S 0.84097(8) 0.25299(8) 1.00512(7) 0.0199(2) Uani 1 1 d . . .
F1 F 0.8839(3) 0.1115(2) 1.0942(3) 0.0571(11) Uani 1 1 d . . .
F2 F 0.9589(2) 0.1259(2) 0.9768(2) 0.0426(8) Uani 1 1 d . . .
F3 F 0.9903(2) 0.2085(2) 1.0856(2) 0.0401(8) Uani 1 1 d . . .
O1 O 0.8630(3) 0.5626(3) 1.0152(3) 0.0428(11) Uani 1 1 d . . .
O2 O 0.8942(2) 0.3026(2) 0.9423(2) 0.0210(7) Uani 1 1 d . . .
O3 O 0.8177(3) 0.3030(3) 1.0803(2) 0.0358(9) Uani 1 1 d . . .
O4 O 0.7720(2) 0.1993(2) 0.9668(3) 0.0352(9) Uani 1 1 d . . .
N1 N 0.8845(2) 0.3559(2) 0.7470(2) 0.0162(7) Uani 1 1 d . . .
C1 C 0.8640(3) 0.5101(3) 0.9610(3) 0.0211(10) Uani 1 1 d . . .
C2 C 1.0498(3) 0.3902(3) 0.7564(3) 0.0168(9) Uani 1 1 d . . .
H2A H 1.0991 0.4221 0.7268 0.020 Uiso 1 1 calc R . .
H2B H 1.0692 0.3277 0.7673 0.020 Uiso 1 1 calc R . .
C3 C 0.9657(3) 0.3906(3) 0.6999(3) 0.0170(9) Uani 1 1 d . . .
H3A H 0.9538 0.4525 0.6801 0.020 Uiso 1 1 calc R . .
H3B H 0.9764 0.3530 0.6483 0.020 Uiso 1 1 calc R . .
C4 C 0.8043(3) 0.3771(3) 0.6923(3) 0.0179(9) Uani 1 1 d . . .
H4A H 0.8060 0.3397 0.6397 0.021 Uiso 1 1 calc R . .
H4B H 0.8071 0.4407 0.6744 0.021 Uiso 1 1 calc R . .
C5 C 0.7166(3) 0.3605(3) 0.7395(3) 0.0199(10) Uani 1 1 d . . .
H5A H 0.7096 0.2957 0.7518 0.024 Uiso 1 1 calc R . .
H5B H 0.6655 0.3801 0.7034 0.024 Uiso 1 1 calc R . .
C6 C 0.8917(3) 0.2558(3) 0.7605(3) 0.0176(9) Uani 1 1 d . . .
H6A H 0.9466 0.2440 0.7946 0.021 Uiso 1 1 calc R . .
H6B H 0.8400 0.2365 0.7959 0.021 Uiso 1 1 calc R . .
C7 C 0.8948(3) 0.1976(3) 0.6812(3) 0.0216(10) Uani 1 1 d . . .
C8 C 0.9767(3) 0.1729(3) 0.6441(3) 0.0252(11) Uani 1 1 d . . .
H8 H 1.0308 0.1957 0.6679 0.030 Uiso 1 1 calc R . .
C9 C 0.9809(4) 0.1156(4) 0.5732(3) 0.0331(12) Uani 1 1 d . . .
H9 H 1.0371 0.0994 0.5489 0.040 Uiso 1 1 calc R . .
C10 C 0.9008(4) 0.0824(3) 0.5382(4) 0.0346(13) Uani 1 1 d . . .
H10 H 0.9026 0.0429 0.4902 0.042 Uiso 1 1 calc R . .
C11 C 0.8202(4) 0.1065(3) 0.5729(4) 0.0332(13) Uani 1 1 d . . .
H11 H 0.7662 0.0851 0.5477 0.040 Uiso 1 1 calc R . .
C12 C 0.8164(4) 0.1623(3) 0.6451(3) 0.0266(11) Uani 1 1 d . . .
H12 H 0.7600 0.1764 0.6700 0.032 Uiso 1 1 calc R . .
C13 C 0.6367(3) 0.3689(3) 0.9108(3) 0.0170(9) Uani 1 1 d . . .
C14 C 0.5716(3) 0.3115(3) 0.8800(3) 0.0200(9) Uani 1 1 d . . .
H14 H 0.5707 0.2957 0.8207 0.024 Uiso 1 1 calc R . .
C15 C 0.5069(3) 0.2766(3) 0.9358(3) 0.0232(10) Uani 1 1 d . . .
H15 H 0.4624 0.2369 0.9142 0.028 Uiso 1 1 calc R . .
C16 C 0.5069(3) 0.2990(3) 1.0210(3) 0.0240(10) Uani 1 1 d . . .
H16 H 0.4615 0.2768 1.0583 0.029 Uiso 1 1 calc R . .
C17 C 0.5737(3) 0.3543(4) 1.0523(3) 0.0282(11) Uani 1 1 d . . .
H17 H 0.5752 0.3691 1.1119 0.034 Uiso 1 1 calc R . .
C18 C 0.6385(3) 0.3883(3) 0.9973(3) 0.0231(10) Uani 1 1 d . . .
H18 H 0.6847 0.4255 1.0196 0.028 Uiso 1 1 calc R . .
C19 C 0.6577(3) 0.5283(3) 0.8134(3) 0.0188(9) Uani 1 1 d . . .
C20 C 0.5658(4) 0.5323(4) 0.8173(4) 0.0411(15) Uani 1 1 d . . .
H20 H 0.5333 0.4816 0.8373 0.049 Uiso 1 1 calc R . .
C21 C 0.5188(4) 0.6092(4) 0.7924(5) 0.0455(17) Uani 1 1 d . . .
H21 H 0.4552 0.6107 0.7962 0.055 Uiso 1 1 calc R . .
C22 C 0.5645(4) 0.6820(3) 0.7630(3) 0.0307(12) Uani 1 1 d . . .
H22 H 0.5328 0.7336 0.7441 0.037 Uiso 1 1 calc R . .
C23 C 0.6564(4) 0.6805(3) 0.7605(3) 0.0307(12) Uani 1 1 d . . .
H23 H 0.6883 0.7319 0.7413 0.037 Uiso 1 1 calc R . .
C24 C 0.7038(4) 0.6038(4) 0.7861(3) 0.0295(12) Uani 1 1 d . . .
H24 H 0.7675 0.6036 0.7847 0.035 Uiso 1 1 calc RD . .
C25 C 1.0962(3) 0.3965(3) 0.9391(3) 0.0170(9) Uani 1 1 d . . .
C26 C 1.1767(3) 0.3554(3) 0.9185(3) 0.0228(10) Uani 1 1 d . . .
H26 H 1.1935 0.3488 0.8598 0.027 Uiso 1 1 calc R . .
C27 C 1.2327(4) 0.3241(4) 0.9828(4) 0.0323(12) Uani 1 1 d . . .
H27 H 1.2875 0.2955 0.9680 0.039 Uiso 1 1 calc R . .
C28 C 1.2098(4) 0.3341(4) 1.0668(3) 0.0334(13) Uani 1 1 d . . .
H28 H 1.2500 0.3146 1.1104 0.040 Uiso 1 1 calc R . .
C29 C 1.1287(4) 0.3722(3) 1.0900(3) 0.0290(12) Uani 1 1 d . . .
H29 H 1.1129 0.3773 1.1491 0.035 Uiso 1 1 calc R . .
C30 C 1.0706(3) 0.4028(3) 1.0268(3) 0.0228(10) Uani 1 1 d . . .
H30 H 1.0142 0.4277 1.0422 0.027 Uiso 1 1 calc R . .
C31 C 1.0637(3) 0.5617(3) 0.8535(3) 0.0174(9) Uani 1 1 d . . .
C32 C 1.0716(3) 0.6099(3) 0.9300(3) 0.0217(10) Uani 1 1 d . . .
H32 H 1.0618 0.5804 0.9834 0.026 Uiso 1 1 calc R . .
C33 C 1.0934(3) 0.6998(3) 0.9295(3) 0.0245(10) Uani 1 1 d . . .
H33 H 1.0970 0.7321 0.9821 0.029 Uiso 1 1 calc R . .
C34 C 1.1099(3) 0.7423(3) 0.8527(3) 0.0265(11) Uani 1 1 d . . .
H34 H 1.1261 0.8040 0.8521 0.032 Uiso 1 1 calc R . .
C35 C 1.1030(3) 0.6954(3) 0.7760(3) 0.0257(11) Uani 1 1 d . . .
H35 H 1.1151 0.7248 0.7230 0.031 Uiso 1 1 calc R . .
C36 C 1.0785(3) 0.6061(3) 0.7762(3) 0.0204(10) Uani 1 1 d . . .
H36 H 1.0718 0.5750 0.7232 0.024 Uiso 1 1 calc R . .
C37 C 0.9241(4) 0.1713(4) 1.0424(4) 0.0299(12) Uani 1 1 d . . .
H1 H 0.881(3) 0.505(4) 0.810(4) 0.11(3) Uiso 1 1 d D . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C1 1.827(4) . ?
Ru1 N1 2.236(4) . ?
Ru1 O2 2.254(3) . ?
Ru1 P2 2.2970(11) . ?
Ru1 P1 2.3234(12) . ?
Ru1 H1 1.44(2) . ?
P1 C13 1.824(5) . ?
P1 C19 1.841(4) . ?
P1 C5 1.843(5) . ?
P2 C25 1.806(4) . ?
P2 C31 1.827(4) . ?
P2 C2 1.840(4) . ?
S1 O3 1.428(4) . ?
S1 O4 1.432(4) . ?
S1 O2 1.459(3) . ?
S1 C37 1.832(5) . ?
F1 C37 1.341(6) . ?
F2 C37 1.328(6) . ?
F3 C37 1.316(6) . ?
O1 C1 1.149(6) . ?
N1 C4 1.499(5) . ?
N1 C3 1.504(6) . ?
N1 C6 1.511(6) . ?
C2 C3 1.531(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.520(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.507(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C12 1.398(7) . ?
C7 C8 1.399(7) . ?
C8 C9 1.394(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.402(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.365(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.372(7) . ?
C13 C14 1.380(6) . ?
C14 C15 1.397(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.363(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.373(7) . ?
C19 C24 1.386(7) . ?
C20 C21 1.398(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.360(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.372(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.402(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.385(7) . ?
C25 C30 1.416(7) . ?
C26 C27 1.383(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.356(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.388(6) . ?
C31 C32 1.393(6) . ?
C32 C33 1.379(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.372(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 N1 170.69(19) . . ?
C1 Ru1 O2 100.01(18) . . ?
N1 Ru1 O2 88.60(13) . . ?
C1 Ru1 P2 93.13(14) . . ?
N1 Ru1 P2 83.60(10) . . ?
O2 Ru1 P2 87.81(9) . . ?
C1 Ru1 P1 97.33(14) . . ?
N1 Ru1 P1 84.20(9) . . ?
O2 Ru1 P1 102.03(9) . . ?
P2 Ru1 P1 164.11(4) . . ?
C1 Ru1 H1 91(3) . . ?
N1 Ru1 H1 79(3) . . ?
O2 Ru1 H1 161.7(15) . . ?
P2 Ru1 H1 77.2(16) . . ?
P1 Ru1 H1 91(2) . . ?
C13 P1 C19 101.3(2) . . ?
C13 P1 C5 105.3(2) . . ?
C19 P1 C5 103.2(2) . . ?
C13 P1 Ru1 123.87(15) . . ?
C19 P1 Ru1 118.95(16) . . ?
C5 P1 Ru1 101.76(15) . . ?
C25 P2 C31 102.8(2) . . ?
C25 P2 C2 106.4(2) . . ?
C31 P2 C2 108.5(2) . . ?
C25 P2 Ru1 120.33(15) . . ?
C31 P2 Ru1 114.56(14) . . ?
C2 P2 Ru1 103.66(15) . . ?
O3 S1 O4 117.2(2) . . ?
O3 S1 O2 114.4(2) . . ?
O4 S1 O2 113.4(2) . . ?
O3 S1 C37 104.7(2) . . ?
O4 S1 C37 104.2(2) . . ?
O2 S1 C37 100.4(2) . . ?
S1 O2 Ru1 132.8(2) . . ?
C4 N1 C3 107.1(3) . . ?
C4 N1 C6 110.1(3) . . ?
C3 N1 C6 110.5(3) . . ?
C4 N1 Ru1 107.7(3) . . ?
C3 N1 Ru1 108.4(3) . . ?
C6 N1 Ru1 112.8(3) . . ?
O1 C1 Ru1 175.9(4) . . ?
C3 C2 P2 108.7(3) . . ?
C3 C2 H2A 110.0 . . ?
P2 C2 H2A 110.0 . . ?
C3 C2 H2B 110.0 . . ?
P2 C2 H2B 110.0 . . ?
H2A C2 H2B 108.3 . . ?
N1 C3 C2 112.3(4) . . ?
N1 C3 H3A 109.1 . . ?
C2 C3 H3A 109.1 . . ?
N1 C3 H3B 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
N1 C4 C5 112.4(4) . . ?
N1 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 P1 108.5(3) . . ?
C4 C5 H5A 110.0 . . ?
P1 C5 H5A 110.0 . . ?
C4 C5 H5B 110.0 . . ?
P1 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
C7 C6 N1 117.3(4) . . ?
C7 C6 H6A 108.0 . . ?
N1 C6 H6A 108.0 . . ?
C7 C6 H6B 108.0 . . ?
N1 C6 H6B 108.0 . . ?
H6A C6 H6B 107.2 . . ?
C12 C7 C8 117.8(4) . . ?
C12 C7 C6 121.2(4) . . ?
C8 C7 C6 120.9(4) . . ?
C9 C8 C7 121.7(5) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C10 118.9(5) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 120.3(5) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.6(5) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 120.8(5) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C18 C13 C14 118.9(4) . . ?
C18 C13 P1 118.0(4) . . ?
C14 C13 P1 123.0(4) . . ?
C13 C14 C15 120.1(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.2(5) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C16 C17 C18 120.2(5) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 120.8(5) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C24 118.2(4) . . ?
C20 C19 P1 120.9(4) . . ?
C24 C19 P1 120.8(4) . . ?
C19 C20 C21 121.6(6) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C22 C21 C20 119.8(6) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 119.8(5) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C24 120.6(5) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C19 C24 C23 120.0(5) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C30 119.0(4) . . ?
C26 C25 P2 122.8(4) . . ?
C30 C25 P2 118.2(3) . . ?
C27 C26 C25 120.4(5) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 120.2(5) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 121.1(5) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C28 C29 C30 119.8(5) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C25 119.3(5) . . ?
C29 C30 H30 120.3 . . ?
C25 C30 H30 120.3 . . ?
C36 C31 C32 118.4(4) . . ?
C36 C31 P2 123.0(3) . . ?
C32 C31 P2 118.3(3) . . ?
C33 C32 C31 121.2(4) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 119.8(5) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 119.9(4) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.4(5) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C31 120.3(4) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
F3 C37 F2 108.2(4) . . ?
F3 C37 F1 108.1(4) . . ?
F2 C37 F1 107.2(4) . . ?
F3 C37 S1 112.8(4) . . ?
F2 C37 S1 111.2(4) . . ?
F1 C37 S1 109.2(4) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        30.64
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.123
_exptl_crystal_recrystallization_method 'crystallised from the reaction mixture'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_database_code_depnum_ccdc_archive 'CCDC 1011362'
