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

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

data_david03
_database_code_depnum_ccdc_archive 'CCDC 1055362'
_audit_update_record             
;
2015-03-21 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C78 H76 B F24 P Ru S Si2'
_chemical_formula_moiety         'C78 H76 B F24 P Ru S Si2'
_chemical_formula_weight         1700.50
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   13.1832(15)
_cell_length_b                   16.891(2)
_cell_length_c                   20.072(3)
_cell_angle_alpha                67.256(7)
_cell_angle_beta                 76.552(8)
_cell_angle_gamma                73.916(8)
_cell_volume                     3920.8(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17887
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.070
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1736.00
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_T_max  0.974

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            48815
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             17887
_reflns_number_gt                14847
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1722
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         17887
_refine_ls_number_parameters     972
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0875P)²+6.1107P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         2.590
_refine_diff_density_min         -1.370
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.0817 0.0704
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.298570(18) 0.528875(15) 0.745975(13) 0.02233(8) Uani 1.0 2 d . . .
S1 S 0.37593(6) 0.65456(5) 0.70699(4) 0.02207(15) Uani 1.0 2 d . . .
P1 P 0.24139(7) 0.52819(5) 0.86376(4) 0.02749(17) Uani 1.0 2 d . . .
Si1 Si 0.26976(7) 0.76763(6) 0.63458(5) 0.02626(18) Uani 1.0 2 d . . .
Si2 Si 0.96654(11) 0.36453(7) 0.53037(7) 0.0516(3) Uani 1.0 2 d . . .
F1 F -0.06253(19) 1.1390(3) -0.00727(15) 0.0672(9) Uani 1.0 2 d . . .
F2 F 0.0597(3) 1.0845(2) -0.07510(15) 0.0651(8) Uani 1.0 2 d . . .
F3 F 0.0361(3) 1.21974(19) -0.09092(16) 0.0759(10) Uani 1.0 2 d . . .
F4 F 0.2952(4) 1.2078(2) 0.1381(3) 0.1184(19) Uani 1.0 2 d . . .
F5 F 0.3337(4) 1.2548(3) 0.0241(3) 0.1114(15) Uani 1.0 2 d . . .
F6 F 0.1842(3) 1.30481(18) 0.0711(3) 0.0857(11) Uani 1.0 2 d . . .
F7 F 0.0917(3) 1.0423(2) 0.38164(16) 0.0764(10) Uani 1.0 2 d . . .
F8 F 0.0939(3) 0.91287(18) 0.45260(15) 0.0788(11) Uani 1.0 2 d . . .
F9 F -0.0526(3) 1.0053(3) 0.4375(2) 0.0951(13) Uani 1.0 2 d . . .
F10 F -0.1567(3) 0.8227(2) 0.2559(2) 0.0733(9) Uani 1.0 2 d . . .
F11 F -0.2185(3) 0.9563(3) 0.2241(3) 0.1070(15) Uani 1.0 2 d . . .
F12 F -0.2377(3) 0.8791(4) 0.3354(2) 0.1098(16) Uani 1.0 2 d . . .
F13 F 0.2536(3) 0.53256(18) 0.2030(3) 0.1106(17) Uani 1.0 2 d . . .
F14 F 0.1101(4) 0.5897(3) 0.1621(3) 0.0994(14) Uani 1.0 2 d . . .
F15 F 0.1291(5) 0.5998(3) 0.2573(3) 0.131(2) Uani 1.0 2 d . . .
F16 F 0.3166 0.8017 -0.0833 0.0963(19) Uiso 0.6000 2 d . . .
F17 F 0.4308 0.8355 -0.0597 0.0573(11) Uiso 0.6000 2 d . . .
F18 F 0.4366 0.7102 -0.0394 0.0794(15) Uiso 0.6000 2 d . . .
F19 F 0.6503(4) 0.9683(4) 0.1182(3) 0.1329(19) Uani 1.0 2 d . . .
F20 F 0.7134(3) 0.8419(3) 0.13028(19) 0.1033(15) Uani 1.0 2 d . . .
F21 F 0.6102(3) 0.9233(4) 0.05069(16) 0.133(3) Uani 1.0 2 d . . .
F22 F 0.5707(3) 0.7195(3) 0.38454(16) 0.0896(13) Uani 1.0 2 d . . .
F23 F 0.4407(3) 0.66670(15) 0.39021(13) 0.0635(8) Uani 1.0 2 d . . .
F24 F 0.4134(3) 0.77889(17) 0.41847(12) 0.0662(9) Uani 1.0 2 d . . .
F25 F 0.3415 0.8550 -0.0792 0.114(4) Uiso 0.4000 2 d . . .
F26 F 0.4647 0.7704 -0.0366 0.155(6) Uiso 0.4000 2 d . . .
F27 F 0.3445 0.7298 -0.0607 0.081(3) Uiso 0.4000 2 d . . .
C1 C 0.5061(3) 0.6190(2) 0.66053(17) 0.0257(6) Uani 1.0 2 d . . .
C2 C 0.5871(3) 0.6675(3) 0.63868(19) 0.0292(7) Uani 1.0 2 d . . .
C3 C 0.6872(3) 0.6306(3) 0.6085(3) 0.0385(8) Uani 1.0 2 d . . .
C4 C 0.7079(3) 0.5496(3) 0.6010(3) 0.0480(10) Uani 1.0 2 d . . .
C5 C 0.6285(3) 0.5016(3) 0.6244(3) 0.0442(10) Uani 1.0 2 d . . .
C6 C 0.5281(3) 0.5356(2) 0.6546(2) 0.0310(7) Uani 1.0 2 d . . .
C7 C 0.5760(3) 0.7537(2) 0.64765(19) 0.0294(7) Uani 1.0 2 d . . .
C8 C 0.5630(3) 0.7585(3) 0.7172(2) 0.0340(7) Uani 1.0 2 d . . .
C9 C 0.5562(4) 0.8396(3) 0.7233(3) 0.0469(10) Uani 1.0 2 d . . .
C10 C 0.5667(4) 0.9139(3) 0.6627(3) 0.0529(11) Uani 1.0 2 d . . .
C11 C 0.5844(4) 0.9070(3) 0.5948(3) 0.0470(10) Uani 1.0 2 d . . .
C12 C 0.5908(3) 0.8280(3) 0.5852(2) 0.0364(8) Uani 1.0 2 d . . .
C13 C 0.5606(4) 0.6797(3) 0.7858(2) 0.0449(9) Uani 1.0 2 d . . .
C14 C 0.5599(6) 1.0011(4) 0.6716(4) 0.086(2) Uani 1.0 2 d . . .
C15 C 0.6139(4) 0.8264(3) 0.5085(3) 0.0481(10) Uani 1.0 2 d . . .
C16 C 0.4424(3) 0.4830(2) 0.68211(19) 0.0284(7) Uani 1.0 2 d . . .
C17 C 0.3603(3) 0.5070(2) 0.63706(18) 0.0287(7) Uani 1.0 2 d . . .
C18 C 0.2687(3) 0.4720(3) 0.6691(2) 0.0323(7) Uani 1.0 2 d . . .
C19 C 0.2567(3) 0.4119(3) 0.7415(2) 0.0334(8) Uani 1.0 2 d . . .
C20 C 0.3446(3) 0.3842(2) 0.7803(2) 0.0338(8) Uani 1.0 2 d . . .
C21 C 0.4408(3) 0.4148(2) 0.7509(2) 0.0315(7) Uani 1.0 2 d . . .
C22 C 0.3746(4) 0.5639(3) 0.5588(3) 0.0441(9) Uani 1.0 2 d . . .
C23 C 0.1588(4) 0.3729(3) 0.7725(3) 0.0486(10) Uani 1.0 2 d . . .
C24 C 0.5338(3) 0.3765(3) 0.7928(3) 0.0453(10) Uani 1.0 2 d . . .
C25 C 0.3407(4) 0.8543(3) 0.5708(3) 0.0451(10) Uani 1.0 2 d . . .
C26 C 0.1964(4) 0.7371(3) 0.5826(3) 0.0418(9) Uani 1.0 2 d . . .
C27 C 0.1782(3) 0.8036(2) 0.70744(18) 0.0312(7) Uani 1.0 2 d . . .
C28 C 0.0715(3) 0.7962(3) 0.7224(2) 0.0402(9) Uani 1.0 2 d . . .
C29 C 0.0026(4) 0.8241(3) 0.7760(3) 0.0523(11) Uani 1.0 2 d . . .
C30 C 0.0397(4) 0.8591(3) 0.8152(3) 0.0545(12) Uani 1.0 2 d . . .
C31 C 0.1429(4) 0.8660(3) 0.8023(3) 0.0506(11) Uani 1.0 2 d . . .
C32 C 0.2135(4) 0.8385(3) 0.7477(2) 0.0409(9) Uani 1.0 2 d . . .
C33 C 0.2042(3) 0.6344(3) 0.87622(18) 0.0342(8) Uani 1.0 2 d . . .
C34 C 0.1552(4) 0.6346(3) 0.9532(2) 0.0493(10) Uani 1.0 2 d . . .
C35 C 0.3353(4) 0.4621(3) 0.9290(2) 0.0425(9) Uani 1.0 2 d . . .
C36 C 0.4336(4) 0.4993(3) 0.9158(3) 0.0524(11) Uani 1.0 2 d . . .
C37 C 0.1238(4) 0.4798(3) 0.9084(2) 0.0431(9) Uani 1.0 2 d . . .
C38 C 0.0234(4) 0.5320(4) 0.8734(3) 0.0547(11) Uani 1.0 2 d . . .
C39 C 0.2053(3) 1.00593(19) 0.11181(15) 0.0222(6) Uani 1.0 2 d . . .
C40 C 0.1403(3) 1.0312(2) 0.05805(16) 0.0252(6) Uani 1.0 2 d . . .
C41 C 0.1119(3) 1.1182(3) 0.01340(17) 0.0281(7) Uani 1.0 2 d . . .
C42 C 0.1475(3) 1.1840(3) 0.02039(19) 0.0337(8) Uani 1.0 2 d . . .
C43 C 0.2130(3) 1.1605(2) 0.0729(2) 0.0328(7) Uani 1.0 2 d . . .
C44 C 0.2409(3) 1.0738(2) 0.11746(17) 0.0269(6) Uani 1.0 2 d . . .
C45 C 0.0369(3) 1.1410(3) -0.0399(2) 0.0387(8) Uani 1.0 2 d . . .
C46 C 0.2548(4) 1.2308(3) 0.0795(3) 0.0530(12) Uani 1.0 2 d . . .
C47 C 0.1215(3) 0.91041(18) 0.23546(16) 0.0221(6) Uani 1.0 2 d . . .
C48 C 0.1217(3) 0.9401(2) 0.29163(17) 0.0260(6) Uani 1.0 2 d . . .
C49 C 0.0317(3) 0.9513(2) 0.34227(17) 0.0288(7) Uani 1.0 2 d . . .
C50 C -0.0630(3) 0.9350(3) 0.33838(17) 0.0305(7) Uani 1.0 2 d . . .
C51 C -0.0663(3) 0.9065(3) 0.28296(18) 0.0295(7) Uani 1.0 2 d . . .
C52 C 0.0235(3) 0.8950(2) 0.23240(16) 0.0256(6) Uani 1.0 2 d . . .
C53 C 0.0403(4) 0.9778(3) 0.4033(2) 0.0382(8) Uani 1.0 2 d . . .
C54 C -0.1691(3) 0.8912(3) 0.2752(3) 0.0438(9) Uani 1.0 2 d . . .
C55 C 0.2336(3) 0.83185(19) 0.13612(16) 0.0232(6) Uani 1.0 2 d . . .
C56 C 0.1989(3) 0.7531(2) 0.17657(17) 0.0257(6) Uani 1.0 2 d . . .
C57 C 0.2180(3) 0.6856(2) 0.14877(19) 0.0301(7) Uani 1.0 2 d . . .
C58 C 0.2743(3) 0.6935(3) 0.0800(2) 0.0334(8) Uani 1.0 2 d . . .
C59 C 0.3097(3) 0.7702(3) 0.03944(19) 0.0325(7) Uani 1.0 2 d . . .
C60 C 0.2894(3) 0.8383(2) 0.06642(17) 0.0267(6) Uani 1.0 2 d . . .
C61 C 0.1784(4) 0.6029(3) 0.1929(3) 0.0422(9) Uani 1.0 2 d . . .
C62 C 0.3715(4) 0.7789(3) -0.0346(3) 0.0459(10) Uani 1.0 2 d . . .
C63 C 0.3395(3) 0.87938(18) 0.20151(15) 0.0218(6) Uani 1.0 2 d . . .
C64 C 0.4298(3) 0.9023(2) 0.15209(17) 0.0265(6) Uani 1.0 2 d . . .
C65 C 0.5311(3) 0.8733(3) 0.17205(17) 0.0287(7) Uani 1.0 2 d . . .
C66 C 0.5467(3) 0.8214(2) 0.24403(17) 0.0272(7) Uani 1.0 2 d . . .
C67 C 0.4587(3) 0.79815(19) 0.29350(16) 0.0249(6) Uani 1.0 2 d . . .
C68 C 0.3574(3) 0.82568(19) 0.27276(16) 0.0235(6) Uani 1.0 2 d . . .
C69 C 0.6246(3) 0.8981(3) 0.1165(3) 0.0471(10) Uani 1.0 2 d . . .
C70 C 0.4714(3) 0.7419(3) 0.37072(18) 0.0319(7) Uani 1.0 2 d . . .
C71 C 1.0688(6) 0.3516(5) 0.5851(4) 0.0817(18) Uani 1.0 2 d . . .
C72 C 0.8651(4) 0.2992(3) 0.5883(3) 0.0540(11) Uani 1.0 2 d . . .
C73 C 1.0309(3) 0.3324(3) 0.4486(3) 0.0413(9) Uani 1.0 2 d . . .
C74 C 1.0797(4) 0.2451(3) 0.4562(3) 0.0486(10) Uani 1.0 2 d . . .
C75 C 1.1312(4) 0.2204(4) 0.3968(4) 0.0668(15) Uani 1.0 2 d . . .
C76 C 1.1347(5) 0.2839(6) 0.3274(4) 0.0777(19) Uani 1.0 2 d . . .
C77 C 1.0864(5) 0.3710(5) 0.3182(3) 0.0704(16) Uani 1.0 2 d . . .
C78 C 1.0350(4) 0.3945(4) 0.3783(3) 0.0509(11) Uani 1.0 2 d . . .
B1 B 0.2240(3) 0.9061(2) 0.17210(17) 0.0215(6) Uani 1.0 2 d . . .
H1 H 0.187(3) 0.595(3) 0.739(2) 0.028(9) Uiso 1.0 2 d . . .
H3 H 0.7427 0.6625 0.5926 0.0462 Uiso 1.0 2 calc R . .
H4 H 0.7765 0.5268 0.5798 0.0576 Uiso 1.0 2 calc R . .
H5 H 0.6429 0.4454 0.6199 0.0530 Uiso 1.0 2 calc R . .
H9 H 0.5440 0.8437 0.7705 0.0563 Uiso 1.0 2 calc R . .
H11 H 0.5925 0.9576 0.5529 0.0564 Uiso 1.0 2 calc R . .
H13A H 0.6214 0.6699 0.8103 0.0539 Uiso 1.0 2 calc R . .
H13B H 0.5647 0.6280 0.7735 0.0539 Uiso 1.0 2 calc R . .
H13C H 0.4941 0.6898 0.8183 0.0539 Uiso 1.0 2 calc R . .
H14A H 0.6271 1.0208 0.6493 0.1037 Uiso 1.0 2 calc R . .
H14B H 0.5470 0.9933 0.7237 0.1037 Uiso 1.0 2 calc R . .
H14C H 0.5012 1.0451 0.6477 0.1037 Uiso 1.0 2 calc R . .
H15A H 0.6797 0.7833 0.5033 0.0577 Uiso 1.0 2 calc R . .
H15B H 0.6224 0.8847 0.4739 0.0577 Uiso 1.0 2 calc R . .
H15C H 0.5546 0.8103 0.4985 0.0577 Uiso 1.0 2 calc R . .
H18 H 0.2121 0.4893 0.6412 0.0388 Uiso 1.0 2 calc R . .
H20 H 0.3387 0.3429 0.8285 0.0406 Uiso 1.0 2 calc R . .
H22A H 0.4017 0.6172 0.5524 0.0540 Uiso 1.0 2 calc R . .
H22B H 0.3080 0.5791 0.5388 0.0678 Uiso 1.0 2 calc R . .
H22C H 0.4363 0.5304 0.5263 0.0628 Uiso 1.0 2 calc R . .
H23A H 0.0955 0.4183 0.7574 0.0583 Uiso 1.0 2 calc R . .
H23B H 0.1524 0.3494 0.8258 0.0583 Uiso 1.0 2 calc R . .
H23C H 0.1650 0.3254 0.7542 0.0583 Uiso 1.0 2 calc R . .
H24A H 0.5132 0.3858 0.8398 0.0544 Uiso 1.0 2 calc R . .
H24B H 0.5933 0.4052 0.7648 0.0544 Uiso 1.0 2 calc R . .
H24C H 0.5559 0.3134 0.8012 0.0544 Uiso 1.0 2 calc R . .
H25A H 0.3654 0.8802 0.5985 0.0542 Uiso 1.0 2 calc R . .
H25B H 0.2922 0.8998 0.5383 0.0542 Uiso 1.0 2 calc R . .
H25C H 0.4021 0.8287 0.5419 0.0542 Uiso 1.0 2 calc R . .
H26A H 0.1446 0.7887 0.5583 0.0501 Uiso 1.0 2 calc R . .
H26B H 0.1590 0.6908 0.6162 0.0501 Uiso 1.0 2 calc R . .
H26C H 0.2470 0.7157 0.5460 0.0501 Uiso 1.0 2 calc R . .
H28 H 0.0463 0.7719 0.6955 0.0483 Uiso 1.0 2 calc R . .
H29 H -0.0699 0.8193 0.7858 0.0627 Uiso 1.0 2 calc R . .
H30 H -0.0080 0.8786 0.8519 0.0654 Uiso 1.0 2 calc R . .
H31 H 0.1675 0.8895 0.8301 0.0607 Uiso 1.0 2 calc R . .
H32 H 0.2858 0.8438 0.7383 0.0491 Uiso 1.0 2 calc R . .
H33A H 0.2686 0.6598 0.8616 0.0411 Uiso 1.0 2 calc R . .
H33B H 0.1526 0.6739 0.8424 0.0411 Uiso 1.0 2 calc R . .
H34A H 0.0902 0.6110 0.9683 0.0592 Uiso 1.0 2 calc R . .
H34B H 0.1376 0.6948 0.9534 0.0592 Uiso 1.0 2 calc R . .
H34C H 0.2064 0.5981 0.9872 0.0592 Uiso 1.0 2 calc R . .
H35A H 0.2981 0.4571 0.9789 0.0510 Uiso 1.0 2 calc R . .
H35B H 0.3583 0.4022 0.9265 0.0510 Uiso 1.0 2 calc R . .
H36A H 0.4718 0.5035 0.8669 0.0629 Uiso 1.0 2 calc R . .
H36B H 0.4804 0.4607 0.9523 0.0629 Uiso 1.0 2 calc R . .
H36C H 0.4119 0.5579 0.9198 0.0629 Uiso 1.0 2 calc R . .
H37A H 0.1395 0.4196 0.9071 0.0517 Uiso 1.0 2 calc R . .
H37B H 0.1098 0.4753 0.9603 0.0517 Uiso 1.0 2 calc R . .
H38A H 0.0057 0.5911 0.8759 0.0657 Uiso 1.0 2 calc R . .
H38B H -0.0359 0.5023 0.8995 0.0657 Uiso 1.0 2 calc R . .
H38C H 0.0360 0.5359 0.8222 0.0657 Uiso 1.0 2 calc R . .
H40 H 0.1146 0.9876 0.0518 0.0302 Uiso 1.0 2 calc R . .
H42 H 0.1278 1.2435 -0.0099 0.0404 Uiso 1.0 2 calc R . .
H44 H 0.2857 1.0599 0.1530 0.0323 Uiso 1.0 2 calc R . .
H48 H 0.1855 0.9530 0.2953 0.0312 Uiso 1.0 2 calc R . .
H50 H -0.1244 0.9430 0.3728 0.0366 Uiso 1.0 2 calc R . .
H52 H 0.0184 0.8761 0.1946 0.0307 Uiso 1.0 2 calc R . .
H56 H 0.1611 0.7455 0.2243 0.0309 Uiso 1.0 2 calc R . .
H58 H 0.2883 0.6472 0.0612 0.0401 Uiso 1.0 2 calc R . .
H60 H 0.3139 0.8906 0.0367 0.0321 Uiso 1.0 2 calc R . .
H64 H 0.4213 0.9391 0.1032 0.0318 Uiso 1.0 2 calc R . .
H66 H 0.6157 0.8028 0.2584 0.0326 Uiso 1.0 2 calc R . .
H68 H 0.2987 0.8075 0.3080 0.0281 Uiso 1.0 2 calc R . .
H71A H 1.0349 0.3724 0.6260 0.0980 Uiso 1.0 2 calc R . .
H71B H 1.1220 0.3861 0.5544 0.0980 Uiso 1.0 2 calc R . .
H71C H 1.1036 0.2896 0.6040 0.0980 Uiso 1.0 2 calc R . .
H72A H 0.8999 0.2371 0.6071 0.0648 Uiso 1.0 2 calc R . .
H72B H 0.8111 0.3061 0.5590 0.0648 Uiso 1.0 2 calc R . .
H72C H 0.8310 0.3198 0.6291 0.0648 Uiso 1.0 2 calc R . .
H74 H 1.0773 0.2016 0.5035 0.0584 Uiso 1.0 2 calc R . .
H75 H 1.1638 0.1607 0.4032 0.0802 Uiso 1.0 2 calc R . .
H76 H 1.1703 0.2677 0.2862 0.0932 Uiso 1.0 2 calc R . .
H77 H 1.0887 0.4143 0.2707 0.0845 Uiso 1.0 2 calc R . .
H78 H 1.0017 0.4542 0.3716 0.0611 Uiso 1.0 2 calc R . .
H79 H 0.918(4) 0.455(4) 0.511(3) 0.065(15) Uiso 1.0 2 d . . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 S1 2.3882(10) yes . .
Ru1 P1 2.3049(10) yes . .
Ru1 C16 2.159(4) yes . .
Ru1 C17 2.282(4) yes . .
Ru1 C18 2.257(5) yes . .
Ru1 C19 2.231(5) yes . .
Ru1 C20 2.210(3) yes . .
Ru1 C21 2.275(3) yes . .
S1 Si1 2.2445(11) yes . .
S1 C1 1.815(3) yes . .
P1 C33 1.824(4) yes . .
P1 C35 1.831(5) yes . .
P1 C37 1.834(5) yes . .
Si1 C25 1.846(4) yes . .
Si1 C26 1.857(6) yes . .
Si1 C27 1.851(4) yes . .
Si2 C71 1.847(9) yes . .
Si2 C72 1.860(5) yes . .
Si2 C73 1.868(5) yes . .
F1 C45 1.325(5) yes . .
F2 C45 1.328(6) yes . .
F3 C45 1.327(5) yes . .
F4 C46 1.280(8) yes . .
F5 C46 1.353(7) yes . .
F6 C46 1.313(5) yes . .
F7 C53 1.319(6) yes . .
F8 C53 1.319(5) yes . .
F9 C53 1.314(5) yes . .
F10 C54 1.315(7) yes . .
F11 C54 1.314(6) yes . .
F12 C54 1.311(6) yes . .
F13 C61 1.300(5) yes . .
F14 C61 1.311(8) yes . .
F15 C61 1.293(7) yes . .
F16 F25 1.07710(11) yes . .
F16 F27 1.10417(15) yes . .
F16 C62 1.230(5) yes . .
F17 F25 1.24411(15) yes . .
F17 F26 1.02629(14) yes . .
F17 C62 1.280(5) yes . .
F18 F26 1.19876(13) yes . .
F18 F27 1.29456(15) yes . .
F18 C62 1.260(5) yes . .
F19 C69 1.334(9) yes . .
F20 C69 1.295(5) yes . .
F21 C69 1.264(6) yes . .
F22 C70 1.321(5) yes . .
F23 C70 1.327(5) yes . .
F24 C70 1.323(5) yes . .
F25 C62 1.267(4) yes . .
F26 C62 1.190(5) yes . .
F27 C62 1.294(6) yes . .
C1 C2 1.411(6) yes . .
C1 C6 1.405(6) yes . .
C2 C3 1.401(5) yes . .
C2 C7 1.497(6) yes . .
C3 C4 1.379(7) yes . .
C4 C5 1.386(7) yes . .
C5 C6 1.387(5) yes . .
C6 C16 1.503(5) yes . .
C7 C8 1.397(6) yes . .
C7 C12 1.411(5) yes . .
C8 C9 1.400(7) yes . .
C8 C13 1.502(5) yes . .
C9 C10 1.382(6) yes . .
C10 C11 1.375(8) yes . .
C10 C14 1.527(9) yes . .
C11 C12 1.397(7) yes . .
C12 C15 1.508(7) yes . .
C16 C17 1.443(6) yes . .
C16 C21 1.416(5) yes . .
C17 C18 1.401(5) yes . .
C17 C22 1.491(5) yes . .
C18 C19 1.416(5) yes . .
C19 C20 1.416(6) yes . .
C19 C23 1.506(6) yes . .
C20 C21 1.416(6) yes . .
C21 C24 1.499(6) yes . .
C27 C28 1.399(6) yes . .
C27 C32 1.382(7) yes . .
C28 C29 1.379(6) yes . .
C29 C30 1.381(9) yes . .
C30 C31 1.355(8) yes . .
C31 C32 1.401(6) yes . .
C33 C34 1.530(6) yes . .
C35 C36 1.519(8) yes . .
C37 C38 1.526(6) yes . .
C39 C40 1.398(5) yes . .
C39 C44 1.404(6) yes . .
C39 B1 1.642(4) yes . .
C40 C41 1.390(4) yes . .
C41 C42 1.386(7) yes . .
C41 C45 1.494(6) yes . .
C42 C43 1.386(6) yes . .
C43 C44 1.386(4) yes . .
C43 C46 1.500(8) yes . .
C47 C48 1.400(6) yes . .
C47 C52 1.407(5) yes . .
C47 B1 1.632(5) yes . .
C48 C49 1.393(5) yes . .
C49 C50 1.376(6) yes . .
C49 C53 1.493(7) yes . .
C50 C51 1.385(6) yes . .
C51 C52 1.391(5) yes . .
C51 C54 1.501(7) yes . .
C55 C56 1.403(5) yes . .
C55 C60 1.399(5) yes . .
C55 B1 1.638(6) yes . .
C56 C57 1.392(6) yes . .
C57 C58 1.382(5) yes . .
C57 C61 1.498(6) yes . .
C58 C59 1.379(5) yes . .
C59 C60 1.389(6) yes . .
C59 C62 1.492(6) yes . .
C63 C64 1.400(4) yes . .
C63 C68 1.400(4) yes . .
C63 B1 1.644(5) yes . .
C64 C65 1.385(5) yes . .
C65 C66 1.399(5) yes . .
C65 C69 1.492(5) yes . .
C66 C67 1.379(5) yes . .
C67 C68 1.392(5) yes . .
C67 C70 1.492(5) yes . .
C73 C74 1.399(6) yes . .
C73 C78 1.395(6) yes . .
C74 C75 1.382(9) yes . .
C75 C76 1.391(9) yes . .
C76 C77 1.389(11) yes . .
C77 C78 1.384(9) yes . .
Ru1 H1 1.58(4) no . .
Si2 H79 1.42(5) no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C9 H9 0.950 no . .
C11 H11 0.950 no . .
C13 H13A 0.980 no . .
C13 H13B 0.980 no . .
C13 H13C 0.980 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C18 H18 0.950 no . .
C20 H20 0.950 no . .
C22 H22A 1.010 no . .
C22 H22B 0.979 no . .
C22 H22C 1.091 no . .
C23 H23A 0.980 no . .
C23 H23B 0.980 no . .
C23 H23C 0.980 no . .
C24 H24A 0.980 no . .
C24 H24B 0.980 no . .
C24 H24C 0.980 no . .
C25 H25A 0.980 no . .
C25 H25B 0.980 no . .
C25 H25C 0.980 no . .
C26 H26A 0.980 no . .
C26 H26B 0.980 no . .
C26 H26C 0.980 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .
C33 H33A 0.990 no . .
C33 H33B 0.990 no . .
C34 H34A 0.980 no . .
C34 H34B 0.980 no . .
C34 H34C 0.980 no . .
C35 H35A 0.990 no . .
C35 H35B 0.990 no . .
C36 H36A 0.980 no . .
C36 H36B 0.980 no . .
C36 H36C 0.980 no . .
C37 H37A 0.990 no . .
C37 H37B 0.990 no . .
C38 H38A 0.980 no . .
C38 H38B 0.980 no . .
C38 H38C 0.980 no . .
C40 H40 0.950 no . .
C42 H42 0.950 no . .
C44 H44 0.950 no . .
C48 H48 0.950 no . .
C50 H50 0.950 no . .
C52 H52 0.950 no . .
C56 H56 0.950 no . .
C58 H58 0.950 no . .
C60 H60 0.950 no . .
C64 H64 0.950 no . .
C66 H66 0.950 no . .
C68 H68 0.950 no . .
C71 H71A 0.980 no . .
C71 H71B 0.980 no . .
C71 H71C 0.980 no . .
C72 H72A 0.980 no . .
C72 H72B 0.980 no . .
C72 H72C 0.980 no . .
C74 H74 0.950 no . .
C75 H75 0.950 no . .
C76 H76 0.950 no . .
C77 H77 0.950 no . .
C78 H78 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
S1 Ru1 P1 94.67(4) yes . . .
S1 Ru1 C16 81.96(10) yes . . .
S1 Ru1 C17 92.29(10) yes . . .
S1 Ru1 C18 123.91(9) yes . . .
S1 Ru1 C19 158.73(10) yes . . .
S1 Ru1 C20 140.69(11) yes . . .
S1 Ru1 C21 104.38(10) yes . . .
P1 Ru1 C16 138.56(11) yes . . .
P1 Ru1 C17 171.35(8) yes . . .
P1 Ru1 C18 139.46(9) yes . . .
P1 Ru1 C19 106.40(10) yes . . .
P1 Ru1 C20 93.57(11) yes . . .
P1 Ru1 C21 106.70(10) yes . . .
C16 Ru1 C17 37.78(14) yes . . .
C16 Ru1 C18 66.68(15) yes . . .
C16 Ru1 C19 80.31(14) yes . . .
C16 Ru1 C20 66.87(13) yes . . .
C16 Ru1 C21 37.14(11) yes . . .
C17 Ru1 C18 35.96(13) yes . . .
C17 Ru1 C19 66.46(14) yes . . .
C17 Ru1 C20 77.78(13) yes . . .
C17 Ru1 C21 66.47(13) yes . . .
C18 Ru1 C19 36.78(13) yes . . .
C18 Ru1 C20 65.45(15) yes . . .
C18 Ru1 C21 77.65(14) yes . . .
C19 Ru1 C20 37.17(15) yes . . .
C19 Ru1 C21 67.19(14) yes . . .
C20 Ru1 C21 36.77(13) yes . . .
Ru1 S1 Si1 107.59(5) yes . . .
Ru1 S1 C1 102.38(12) yes . . .
Si1 S1 C1 114.36(10) yes . . .
Ru1 P1 C33 116.76(11) yes . . .
Ru1 P1 C35 115.68(14) yes . . .
Ru1 P1 C37 113.89(17) yes . . .
C33 P1 C35 103.8(2) yes . . .
C33 P1 C37 103.67(19) yes . . .
C35 P1 C37 101.15(18) yes . . .
S1 Si1 C25 112.82(14) yes . . .
S1 Si1 C26 114.96(13) yes . . .
S1 Si1 C27 97.20(11) yes . . .
C25 Si1 C26 109.1(2) yes . . .
C25 Si1 C27 111.25(19) yes . . .
C26 Si1 C27 111.05(19) yes . . .
C71 Si2 C72 109.7(3) yes . . .
C71 Si2 C73 110.1(3) yes . . .
C72 Si2 C73 112.1(3) yes . . .
F25 F16 F27 131.805(8) yes . . .
F25 F16 C62 66.2(3) yes . . .
F27 F16 C62 67.1(3) yes . . .
F25 F17 F26 118.669(9) yes . . .
F25 F17 C62 60.23(18) yes . . .
F26 F17 C62 60.96(18) yes . . .
F26 F18 F27 115.120(8) yes . . .
F26 F18 C62 57.8(3) yes . . .
F27 F18 C62 60.9(3) yes . . .
F16 F25 F17 114.909(8) yes . . .
F16 F25 C62 62.7(3) yes . . .
F17 F25 C62 61.3(3) yes . . .
F17 F26 F18 125.225(9) yes . . .
F17 F26 C62 70.1(3) yes . . .
F18 F26 C62 63.7(3) yes . . .
F16 F27 F18 110.759(9) yes . . .
F16 F27 C62 61.11(17) yes . . .
F18 F27 C62 58.26(18) yes . . .
S1 C1 C2 122.1(3) yes . . .
S1 C1 C6 117.1(3) yes . . .
C2 C1 C6 120.4(3) yes . . .
C1 C2 C3 117.3(4) yes . . .
C1 C2 C7 125.4(3) yes . . .
C3 C2 C7 117.2(4) yes . . .
C2 C3 C4 122.2(4) yes . . .
C3 C4 C5 120.0(4) yes . . .
C4 C5 C6 119.8(5) yes . . .
C1 C6 C5 120.3(4) yes . . .
C1 C6 C16 119.4(3) yes . . .
C5 C6 C16 120.3(4) yes . . .
C2 C7 C8 120.4(3) yes . . .
C2 C7 C12 119.3(4) yes . . .
C8 C7 C12 119.9(4) yes . . .
C7 C8 C9 118.8(4) yes . . .
C7 C8 C13 123.0(4) yes . . .
C9 C8 C13 118.2(4) yes . . .
C8 C9 C10 122.0(5) yes . . .
C9 C10 C11 118.4(5) yes . . .
C9 C10 C14 120.4(6) yes . . .
C11 C10 C14 121.1(5) yes . . .
C10 C11 C12 122.2(4) yes . . .
C7 C12 C11 118.6(4) yes . . .
C7 C12 C15 123.2(5) yes . . .
C11 C12 C15 118.2(4) yes . . .
Ru1 C16 C6 118.2(3) yes . . .
Ru1 C16 C17 75.74(19) yes . . .
Ru1 C16 C21 75.88(19) yes . . .
C6 C16 C17 117.4(3) yes . . .
C6 C16 C21 120.8(4) yes . . .
C17 C16 C21 121.8(4) yes . . .
Ru1 C17 C16 66.5(2) yes . . .
Ru1 C17 C18 71.1(3) yes . . .
Ru1 C17 C22 136.1(3) yes . . .
C16 C17 C18 117.3(3) yes . . .
C16 C17 C22 121.1(4) yes . . .
C18 C17 C22 121.5(4) yes . . .
Ru1 C18 C17 73.0(3) yes . . .
Ru1 C18 C19 70.6(3) yes . . .
C17 C18 C19 122.8(4) yes . . .
Ru1 C19 C18 72.6(3) yes . . .
Ru1 C19 C20 70.6(3) yes . . .
Ru1 C19 C23 132.3(3) yes . . .
C18 C19 C20 117.1(4) yes . . .
C18 C19 C23 120.9(4) yes . . .
C20 C19 C23 121.8(4) yes . . .
Ru1 C20 C19 72.2(2) yes . . .
Ru1 C20 C21 74.08(19) yes . . .
C19 C20 C21 123.4(3) yes . . .
Ru1 C21 C16 66.99(17) yes . . .
Ru1 C21 C20 69.15(17) yes . . .
Ru1 C21 C24 134.4(4) yes . . .
C16 C21 C20 116.5(4) yes . . .
C16 C21 C24 123.3(4) yes . . .
C20 C21 C24 120.3(3) yes . . .
Si1 C27 C28 120.2(4) yes . . .
Si1 C27 C32 120.9(3) yes . . .
C28 C27 C32 118.9(4) yes . . .
C27 C28 C29 120.5(5) yes . . .
C28 C29 C30 119.6(5) yes . . .
C29 C30 C31 121.0(5) yes . . .
C30 C31 C32 119.9(6) yes . . .
C27 C32 C31 120.1(5) yes . . .
P1 C33 C34 116.5(3) yes . . .
P1 C35 C36 113.8(3) yes . . .
P1 C37 C38 113.8(3) yes . . .
C40 C39 C44 115.7(3) yes . . .
C40 C39 B1 121.7(4) yes . . .
C44 C39 B1 121.9(3) yes . . .
C39 C40 C41 122.1(4) yes . . .
C40 C41 C42 121.0(4) yes . . .
C40 C41 C45 119.1(4) yes . . .
C42 C41 C45 119.8(3) yes . . .
C41 C42 C43 118.0(3) yes . . .
C42 C43 C44 120.9(4) yes . . .
C42 C43 C46 118.5(3) yes . . .
C44 C43 C46 120.6(4) yes . . .
C39 C44 C43 122.3(4) yes . . .
F1 C45 F2 104.9(4) yes . . .
F1 C45 F3 107.4(3) yes . . .
F1 C45 C41 111.9(3) yes . . .
F2 C45 F3 106.2(4) yes . . .
F2 C45 C41 112.5(3) yes . . .
F3 C45 C41 113.4(4) yes . . .
F4 C46 F5 105.6(5) yes . . .
F4 C46 F6 110.1(5) yes . . .
F4 C46 C43 114.3(4) yes . . .
F5 C46 F6 102.4(4) yes . . .
F5 C46 C43 110.5(5) yes . . .
F6 C46 C43 113.0(5) yes . . .
C48 C47 C52 115.5(3) yes . . .
C48 C47 B1 121.8(3) yes . . .
C52 C47 B1 122.3(4) yes . . .
C47 C48 C49 122.3(4) yes . . .
C48 C49 C50 121.0(4) yes . . .
C48 C49 C53 119.0(4) yes . . .
C50 C49 C53 120.0(3) yes . . .
C49 C50 C51 118.2(3) yes . . .
C50 C51 C52 121.0(4) yes . . .
C50 C51 C54 119.8(4) yes . . .
C52 C51 C54 119.2(4) yes . . .
C47 C52 C51 122.0(4) yes . . .
F7 C53 F8 105.1(4) yes . . .
F7 C53 F9 105.4(4) yes . . .
F7 C53 C49 113.1(3) yes . . .
F8 C53 F9 107.2(4) yes . . .
F8 C53 C49 111.9(4) yes . . .
F9 C53 C49 113.4(4) yes . . .
F10 C54 F11 103.6(5) yes . . .
F10 C54 F12 106.2(5) yes . . .
F10 C54 C51 113.4(4) yes . . .
F11 C54 F12 106.5(4) yes . . .
F11 C54 C51 113.2(4) yes . . .
F12 C54 C51 113.2(5) yes . . .
C56 C55 C60 116.0(4) yes . . .
C56 C55 B1 122.0(3) yes . . .
C60 C55 B1 121.6(3) yes . . .
C55 C56 C57 122.0(3) yes . . .
C56 C57 C58 120.8(4) yes . . .
C56 C57 C61 120.7(4) yes . . .
C58 C57 C61 118.6(4) yes . . .
C57 C58 C59 118.2(4) yes . . .
C58 C59 C60 121.3(4) yes . . .
C58 C59 C62 118.6(4) yes . . .
C60 C59 C62 120.1(4) yes . . .
C55 C60 C59 121.8(3) yes . . .
F13 C61 F14 104.8(5) yes . . .
F13 C61 F15 105.5(4) yes . . .
F13 C61 C57 113.4(4) yes . . .
F14 C61 F15 104.5(5) yes . . .
F14 C61 C57 112.9(4) yes . . .
F15 C61 C57 114.7(5) yes . . .
F16 C62 F17 102.6(3) yes . . .
F16 C62 F18 105.1(5) yes . . .
F16 C62 F25 51.08(16) yes . . .
F16 C62 F26 131.4(4) yes . . .
F16 C62 F27 51.8(3) yes . . .
F16 C62 C59 114.7(4) yes . . .
F17 C62 F18 102.2(3) yes . . .
F17 C62 F25 58.5(2) yes . . .
F17 C62 F26 48.9(2) yes . . .
F17 C62 F27 134.8(4) yes . . .
F17 C62 C59 115.7(5) yes . . .
F18 C62 F25 134.9(4) yes . . .
F18 C62 F26 58.50(19) yes . . .
F18 C62 F27 60.9(3) yes . . .
F18 C62 C59 114.9(3) yes . . .
F25 C62 F26 105.5(4) yes . . .
F25 C62 F27 102.1(4) yes . . .
F25 C62 C59 110.1(4) yes . . .
F26 C62 F27 115.8(4) yes . . .
F26 C62 C59 113.4(4) yes . . .
F27 C62 C59 109.3(4) yes . . .
C64 C63 C68 116.0(3) yes . . .
C64 C63 B1 119.7(3) yes . . .
C68 C63 B1 123.9(3) yes . . .
C63 C64 C65 122.3(3) yes . . .
C64 C65 C66 120.7(3) yes . . .
C64 C65 C69 119.8(3) yes . . .
C66 C65 C69 119.6(3) yes . . .
C65 C66 C67 117.9(3) yes . . .
C66 C67 C68 121.2(3) yes . . .
C66 C67 C70 119.9(3) yes . . .
C68 C67 C70 118.9(3) yes . . .
C63 C68 C67 121.9(3) yes . . .
F19 C69 F20 99.2(5) yes . . .
F19 C69 F21 101.4(5) yes . . .
F19 C69 C65 111.7(5) yes . . .
F20 C69 F21 113.3(4) yes . . .
F20 C69 C65 113.7(4) yes . . .
F21 C69 C65 115.5(4) yes . . .
F22 C70 F23 105.2(4) yes . . .
F22 C70 F24 106.5(4) yes . . .
F22 C70 C67 114.0(3) yes . . .
F23 C70 F24 104.7(3) yes . . .
F23 C70 C67 112.5(4) yes . . .
F24 C70 C67 113.2(3) yes . . .
Si2 C73 C74 120.8(3) yes . . .
Si2 C73 C78 121.5(4) yes . . .
C74 C73 C78 117.6(5) yes . . .
C73 C74 C75 121.9(4) yes . . .
C74 C75 C76 119.2(6) yes . . .
C75 C76 C77 120.2(7) yes . . .
C76 C77 C78 119.8(5) yes . . .
C73 C78 C77 121.4(5) yes . . .
C39 B1 C47 103.3(3) yes . . .
C39 B1 C55 112.0(3) yes . . .
C39 B1 C63 111.2(3) yes . . .
C47 B1 C55 113.8(3) yes . . .
C47 B1 C63 113.7(3) yes . . .
C55 B1 C63 103.1(3) yes . . .
S1 Ru1 H1 86.7(16) no . . .
P1 Ru1 H1 77.5(15) no . . .
C16 Ru1 H1 142.7(14) no . . .
C17 Ru1 H1 108.0(16) no . . .
C18 Ru1 H1 91.5(18) no . . .
C19 Ru1 H1 100.4(17) no . . .
C20 Ru1 H1 132.6(16) no . . .
C21 Ru1 H1 167.5(18) no . . .
C71 Si2 H79 103(3) no . . .
C72 Si2 H79 109(2) no . . .
C73 Si2 H79 112(3) no . . .
C2 C3 H3 118.915 no . . .
C4 C3 H3 118.925 no . . .
C3 C4 H4 120.010 no . . .
C5 C4 H4 120.000 no . . .
C4 C5 H5 120.087 no . . .
C6 C5 H5 120.088 no . . .
C8 C9 H9 119.021 no . . .
C10 C9 H9 119.028 no . . .
C10 C11 H11 118.927 no . . .
C12 C11 H11 118.908 no . . .
C8 C13 H13A 109.481 no . . .
C8 C13 H13B 109.466 no . . .
C8 C13 H13C 109.472 no . . .
H13A C13 H13B 109.468 no . . .
H13A C13 H13C 109.478 no . . .
H13B C13 H13C 109.463 no . . .
C10 C14 H14A 109.477 no . . .
C10 C14 H14B 109.475 no . . .
C10 C14 H14C 109.476 no . . .
H14A C14 H14B 109.465 no . . .
H14A C14 H14C 109.468 no . . .
H14B C14 H14C 109.467 no . . .
C12 C15 H15A 109.465 no . . .
C12 C15 H15B 109.468 no . . .
C12 C15 H15C 109.470 no . . .
H15A C15 H15B 109.474 no . . .
H15A C15 H15C 109.475 no . . .
H15B C15 H15C 109.475 no . . .
Ru1 C18 H18 130.705 no . . .
C17 C18 H18 118.626 no . . .
C19 C18 H18 118.612 no . . .
Ru1 C20 H20 127.699 no . . .
C19 C20 H20 118.283 no . . .
C21 C20 H20 118.295 no . . .
C17 C22 H22A 111.260 no . . .
C17 C22 H22B 109.608 no . . .
C17 C22 H22C 111.524 no . . .
H22A C22 H22B 112.818 no . . .
H22A C22 H22C 103.954 no . . .
H22B C22 H22C 107.526 no . . .
C19 C23 H23A 109.471 no . . .
C19 C23 H23B 109.464 no . . .
C19 C23 H23C 109.469 no . . .
H23A C23 H23B 109.469 no . . .
H23A C23 H23C 109.476 no . . .
H23B C23 H23C 109.479 no . . .
C21 C24 H24A 109.466 no . . .
C21 C24 H24B 109.477 no . . .
C21 C24 H24C 109.483 no . . .
H24A C24 H24B 109.466 no . . .
H24A C24 H24C 109.462 no . . .
H24B C24 H24C 109.473 no . . .
Si1 C25 H25A 109.468 no . . .
Si1 C25 H25B 109.475 no . . .
Si1 C25 H25C 109.471 no . . .
H25A C25 H25B 109.455 no . . .
H25A C25 H25C 109.470 no . . .
H25B C25 H25C 109.488 no . . .
Si1 C26 H26A 109.465 no . . .
Si1 C26 H26B 109.479 no . . .
Si1 C26 H26C 109.473 no . . .
H26A C26 H26B 109.470 no . . .
H26A C26 H26C 109.469 no . . .
H26B C26 H26C 109.473 no . . .
C27 C28 H28 119.773 no . . .
C29 C28 H28 119.765 no . . .
C28 C29 H29 120.206 no . . .
C30 C29 H29 120.214 no . . .
C29 C30 H30 119.468 no . . .
C31 C30 H30 119.483 no . . .
C30 C31 H31 120.045 no . . .
C32 C31 H31 120.042 no . . .
C27 C32 H32 119.923 no . . .
C31 C32 H32 119.941 no . . .
P1 C33 H33A 108.165 no . . .
P1 C33 H33B 108.169 no . . .
C34 C33 H33A 108.161 no . . .
C34 C33 H33B 108.165 no . . .
H33A C33 H33B 107.335 no . . .
C33 C34 H34A 109.472 no . . .
C33 C34 H34B 109.471 no . . .
C33 C34 H34C 109.474 no . . .
H34A C34 H34B 109.472 no . . .
H34A C34 H34C 109.473 no . . .
H34B C34 H34C 109.466 no . . .
P1 C35 H35A 108.810 no . . .
P1 C35 H35B 108.814 no . . .
C36 C35 H35A 108.797 no . . .
C36 C35 H35B 108.808 no . . .
H35A C35 H35B 107.686 no . . .
C35 C36 H36A 109.461 no . . .
C35 C36 H36B 109.471 no . . .
C35 C36 H36C 109.466 no . . .
H36A C36 H36B 109.478 no . . .
H36A C36 H36C 109.474 no . . .
H36B C36 H36C 109.477 no . . .
P1 C37 H37A 108.803 no . . .
P1 C37 H37B 108.797 no . . .
C38 C37 H37A 108.804 no . . .
C38 C37 H37B 108.810 no . . .
H37A C37 H37B 107.678 no . . .
C37 C38 H38A 109.465 no . . .
C37 C38 H38B 109.471 no . . .
C37 C38 H38C 109.475 no . . .
H38A C38 H38B 109.472 no . . .
H38A C38 H38C 109.468 no . . .
H38B C38 H38C 109.476 no . . .
C39 C40 H40 118.935 no . . .
C41 C40 H40 118.919 no . . .
C41 C42 H42 121.014 no . . .
C43 C42 H42 121.017 no . . .
C39 C44 H44 118.879 no . . .
C43 C44 H44 118.862 no . . .
C47 C48 H48 118.846 no . . .
C49 C48 H48 118.838 no . . .
C49 C50 H50 120.899 no . . .
C51 C50 H50 120.907 no . . .
C47 C52 H52 118.997 no . . .
C51 C52 H52 118.999 no . . .
C55 C56 H56 119.007 no . . .
C57 C56 H56 119.021 no . . .
C57 C58 H58 120.898 no . . .
C59 C58 H58 120.892 no . . .
C55 C60 H60 119.113 no . . .
C59 C60 H60 119.103 no . . .
C63 C64 H64 118.871 no . . .
C65 C64 H64 118.873 no . . .
C65 C66 H66 121.045 no . . .
C67 C66 H66 121.046 no . . .
C63 C68 H68 119.039 no . . .
C67 C68 H68 119.039 no . . .
Si2 C71 H71A 109.471 no . . .
Si2 C71 H71B 109.473 no . . .
Si2 C71 H71C 109.469 no . . .
H71A C71 H71B 109.474 no . . .
H71A C71 H71C 109.467 no . . .
H71B C71 H71C 109.473 no . . .
Si2 C72 H72A 109.476 no . . .
Si2 C72 H72B 109.477 no . . .
Si2 C72 H72C 109.473 no . . .
H72A C72 H72B 109.461 no . . .
H72A C72 H72C 109.465 no . . .
H72B C72 H72C 109.476 no . . .
C73 C74 H74 119.083 no . . .
C75 C74 H74 119.064 no . . .
C74 C75 H75 120.395 no . . .
C76 C75 H75 120.390 no . . .
C75 C76 H76 119.905 no . . .
C77 C76 H76 119.891 no . . .
C76 C77 H77 120.123 no . . .
C78 C77 H77 120.118 no . . .
C73 C78 H78 119.322 no . . .
C77 C78 H78 119.326 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
S1 Ru1 P1 C33 31.56(6) no . . . .
S1 Ru1 P1 C35 -90.99(5) no . . . .
S1 Ru1 P1 C37 152.41(4) no . . . .
P1 Ru1 S1 Si1 -106.95(4) no . . . .
P1 Ru1 S1 C1 132.21(4) no . . . .
S1 Ru1 C16 C6 9.37(19) no . . . .
S1 Ru1 C16 C17 -104.37(12) no . . . .
S1 Ru1 C16 C21 127.02(17) no . . . .
C16 Ru1 S1 Si1 114.63(11) no . . . .
C16 Ru1 S1 C1 -6.22(11) no . . . .
S1 Ru1 C17 C16 73.73(12) no . . . .
S1 Ru1 C17 C18 -153.59(10) no . . . .
S1 Ru1 C17 C22 -37.4(3) no . . . .
C17 Ru1 S1 Si1 78.19(9) no . . . .
C17 Ru1 S1 C1 -42.65(9) no . . . .
S1 Ru1 C18 C17 32.38(16) no . . . .
S1 Ru1 C18 C19 167.44(7) no . . . .
C18 Ru1 S1 Si1 59.84(11) no . . . .
C18 Ru1 S1 C1 -61.00(11) no . . . .
S1 Ru1 C19 C18 -29.8(4) no . . . .
S1 Ru1 C19 C20 98.2(3) no . . . .
S1 Ru1 C19 C23 -146.04(16) no . . . .
C19 Ru1 S1 Si1 80.9(3) no . . . .
C19 Ru1 S1 C1 -40.0(3) no . . . .
S1 Ru1 C20 C19 -145.47(9) no . . . .
S1 Ru1 C20 C21 -11.6(3) no . . . .
C20 Ru1 S1 Si1 151.61(18) no . . . .
C20 Ru1 S1 C1 30.76(19) no . . . .
S1 Ru1 C21 C16 -54.70(18) no . . . .
S1 Ru1 C21 C20 172.44(13) no . . . .
S1 Ru1 C21 C24 60.0(3) no . . . .
C21 Ru1 S1 Si1 144.47(11) no . . . .
C21 Ru1 S1 C1 23.63(12) no . . . .
P1 Ru1 C16 C6 -78.6(2) no . . . .
P1 Ru1 C16 C17 167.68(5) no . . . .
P1 Ru1 C16 C21 39.1(3) no . . . .
C16 Ru1 P1 C33 114.69(15) no . . . .
C16 Ru1 P1 C35 -7.86(17) no . . . .
C16 Ru1 P1 C37 -124.46(15) no . . . .
P1 Ru1 C18 C17 -168.12(5) no . . . .
P1 Ru1 C18 C19 -33.1(2) no . . . .
C18 Ru1 P1 C33 -131.48(13) no . . . .
C18 Ru1 P1 C35 105.97(13) no . . . .
C18 Ru1 P1 C37 -10.63(13) no . . . .
P1 Ru1 C19 C18 158.30(10) no . . . .
P1 Ru1 C19 C20 -73.70(13) no . . . .
P1 Ru1 C19 C23 42.1(3) no . . . .
C19 Ru1 P1 C33 -151.39(10) no . . . .
C19 Ru1 P1 C35 86.06(10) no . . . .
C19 Ru1 P1 C37 -30.54(10) no . . . .
P1 Ru1 C20 C19 112.70(13) no . . . .
P1 Ru1 C20 C21 -113.43(16) no . . . .
C20 Ru1 P1 C33 173.08(12) no . . . .
C20 Ru1 P1 C35 50.54(12) no . . . .
C20 Ru1 P1 C37 -66.06(12) no . . . .
P1 Ru1 C21 C16 -154.18(13) no . . . .
P1 Ru1 C21 C20 72.97(17) no . . . .
P1 Ru1 C21 C24 -39.5(3) no . . . .
C21 Ru1 P1 C33 138.10(12) no . . . .
C21 Ru1 P1 C35 15.55(12) no . . . .
C21 Ru1 P1 C37 -101.05(11) no . . . .
C16 Ru1 C17 C16 0.00(15) no . . . .
C16 Ru1 C17 C18 132.7(3) no . . . .
C16 Ru1 C17 C22 -111.2(4) no . . . .
C17 Ru1 C16 C6 113.7(3) no . . . .
C17 Ru1 C16 C17 0.00(14) no . . . .
C17 Ru1 C16 C21 -128.6(3) no . . . .
C16 Ru1 C18 C17 -29.37(12) no . . . .
C16 Ru1 C18 C19 105.69(15) no . . . .
C18 Ru1 C16 C6 141.8(3) no . . . .
C18 Ru1 C16 C17 28.04(13) no . . . .
C18 Ru1 C16 C21 -100.57(19) no . . . .
C16 Ru1 C19 C18 -63.75(14) no . . . .
C16 Ru1 C19 C20 64.25(15) no . . . .
C16 Ru1 C19 C23 -180.0(3) no . . . .
C19 Ru1 C16 C6 177.6(3) no . . . .
C19 Ru1 C16 C17 63.83(15) no . . . .
C19 Ru1 C16 C21 -64.78(18) no . . . .
C16 Ru1 C20 C19 -105.1(2) no . . . .
C16 Ru1 C20 C21 28.77(17) no . . . .
C20 Ru1 C16 C6 -146.1(3) no . . . .
C20 Ru1 C16 C17 100.1(2) no . . . .
C20 Ru1 C16 C21 -28.50(18) no . . . .
C16 Ru1 C21 C16 0.0(2) no . . . .
C16 Ru1 C21 C20 -132.9(4) no . . . .
C16 Ru1 C21 C24 114.7(4) no . . . .
C21 Ru1 C16 C6 -117.6(4) no . . . .
C21 Ru1 C16 C17 128.6(3) no . . . .
C21 Ru1 C16 C21 0.00(19) no . . . .
C17 Ru1 C18 C17 0.00(12) no . . . .
C17 Ru1 C18 C19 135.1(3) no . . . .
C18 Ru1 C17 C16 -132.7(3) no . . . .
C18 Ru1 C17 C18 0.00(13) no . . . .
C18 Ru1 C17 C22 116.1(4) no . . . .
C17 Ru1 C19 C18 -26.90(12) no . . . .
C17 Ru1 C19 C20 101.10(16) no . . . .
C17 Ru1 C19 C23 -143.1(4) no . . . .
C19 Ru1 C17 C16 -105.21(15) no . . . .
C19 Ru1 C17 C18 27.48(12) no . . . .
C19 Ru1 C17 C22 143.6(4) no . . . .
C17 Ru1 C20 C19 -67.00(16) no . . . .
C17 Ru1 C20 C21 66.87(18) no . . . .
C20 Ru1 C17 C16 -67.86(15) no . . . .
C20 Ru1 C17 C18 64.82(15) no . . . .
C20 Ru1 C17 C22 -179.0(4) no . . . .
C17 Ru1 C21 C16 31.48(16) no . . . .
C17 Ru1 C21 C20 -101.4(2) no . . . .
C17 Ru1 C21 C24 146.2(3) no . . . .
C21 Ru1 C17 C16 -30.97(13) no . . . .
C21 Ru1 C17 C18 101.72(16) no . . . .
C21 Ru1 C17 C22 -142.1(4) no . . . .
C18 Ru1 C19 C18 0.00(14) no . . . .
C18 Ru1 C19 C20 128.0(3) no . . . .
C18 Ru1 C19 C23 -116.2(4) no . . . .
C19 Ru1 C18 C17 -135.1(3) no . . . .
C19 Ru1 C18 C19 0.00(14) no . . . .
C18 Ru1 C20 C19 -31.25(14) no . . . .
C18 Ru1 C20 C21 102.62(19) no . . . .
C20 Ru1 C18 C17 -103.50(16) no . . . .
C20 Ru1 C18 C19 31.56(13) no . . . .
C18 Ru1 C21 C16 67.53(17) no . . . .
C18 Ru1 C21 C20 -65.32(17) no . . . .
C18 Ru1 C21 C24 -177.8(3) no . . . .
C21 Ru1 C18 C17 -66.78(13) no . . . .
C21 Ru1 C18 C19 68.28(13) no . . . .
C19 Ru1 C20 C19 0.00(16) no . . . .
C19 Ru1 C20 C21 133.9(3) no . . . .
C20 Ru1 C19 C18 -128.0(3) no . . . .
C20 Ru1 C19 C20 0.00(16) no . . . .
C20 Ru1 C19 C23 115.8(4) no . . . .
C19 Ru1 C21 C16 104.7(2) no . . . .
C19 Ru1 C21 C20 -28.20(16) no . . . .
C19 Ru1 C21 C24 -140.6(3) no . . . .
C21 Ru1 C19 C18 -100.09(16) no . . . .
C21 Ru1 C19 C20 27.91(13) no . . . .
C21 Ru1 C19 C23 143.7(4) no . . . .
C20 Ru1 C21 C16 132.9(4) no . . . .
C20 Ru1 C21 C20 0.0(2) no . . . .
C20 Ru1 C21 C24 -112.4(4) no . . . .
C21 Ru1 C20 C19 -133.9(4) no . . . .
C21 Ru1 C20 C21 0.00(19) no . . . .
Ru1 S1 Si1 C25 -156.13(5) no . . . .
Ru1 S1 Si1 C26 -30.10(6) no . . . .
Ru1 S1 Si1 C27 87.16(6) no . . . .
Ru1 S1 C1 C2 -169.33(19) no . . . .
Ru1 S1 C1 C6 3.4(3) no . . . .
Si1 S1 C1 C2 74.6(3) no . . . .
Si1 S1 C1 C6 -112.68(18) no . . . .
C1 S1 Si1 C25 -43.14(17) no . . . .
C1 S1 Si1 C26 82.89(16) no . . . .
C1 S1 Si1 C27 -159.85(16) no . . . .
Ru1 P1 C33 C34 173.73(19) no . . . .
Ru1 P1 C35 C36 69.3(3) no . . . .
Ru1 P1 C37 C38 -65.4(3) no . . . .
C33 P1 C35 C36 -59.9(3) no . . . .
C35 P1 C33 C34 -57.7(3) no . . . .
C33 P1 C37 C38 62.5(4) no . . . .
C37 P1 C33 C34 47.6(3) no . . . .
C35 P1 C37 C38 169.8(3) no . . . .
C37 P1 C35 C36 -167.2(3) no . . . .
S1 Si1 C27 C28 -113.42(19) no . . . .
S1 Si1 C27 C32 66.9(2) no . . . .
C25 Si1 C27 C28 128.6(3) no . . . .
C25 Si1 C27 C32 -51.1(3) no . . . .
C26 Si1 C27 C28 6.9(3) no . . . .
C26 Si1 C27 C32 -172.8(2) no . . . .
C71 Si2 C73 C74 67.7(4) no . . . .
C71 Si2 C73 C78 -110.5(4) no . . . .
C72 Si2 C73 C74 -54.7(4) no . . . .
C72 Si2 C73 C78 127.1(4) no . . . .
F25 F16 F27 F18 -16.4 no . . . .
F25 F16 F27 C62 15.2 no . . . .
F27 F16 F25 F17 18.0 no . . . .
F27 F16 F25 C62 -15.3 no . . . .
F25 F16 C62 F17 -29.7(2) no . . . .
F25 F16 C62 F18 -136.3(4) no . . . .
F25 F16 C62 F25 0.0 no . . . .
F25 F16 C62 F26 -75.2(6) no . . . .
F25 F16 C62 F27 -167.69(16) no . . . .
F25 F16 C62 C59 96.6(4) no . . . .
C62 F16 F25 F17 33.3(2) no . . . .
C62 F16 F25 C62 0.0(2) no . . . .
F27 F16 C62 F17 138.0(4) no . . . .
F27 F16 C62 F18 31.4(2) no . . . .
F27 F16 C62 F25 167.69(16) no . . . .
F27 F16 C62 F26 92.5(6) no . . . .
F27 F16 C62 F27 0.0 no . . . .
F27 F16 C62 C59 -95.8(4) no . . . .
C62 F16 F27 F18 -31.6(2) no . . . .
C62 F16 F27 C62 0.0(2) no . . . .
F25 F17 F26 F18 15.6 no . . . .
F25 F17 F26 C62 -18.0 no . . . .
F26 F17 F25 F16 -15.6 no . . . .
F26 F17 F25 C62 18.2 no . . . .
F25 F17 C62 F16 26.91(16) no . . . .
F25 F17 C62 F18 135.7(4) no . . . .
F25 F17 C62 F25 0.0 no . . . .
F25 F17 C62 F26 161.8(3) no . . . .
F25 F17 C62 F27 74.7(5) no . . . .
F25 F17 C62 C59 -98.7(3) no . . . .
C62 F17 F25 F16 -33.8(3) no . . . .
C62 F17 F25 C62 0.0(3) no . . . .
F26 F17 C62 F16 -134.9(4) no . . . .
F26 F17 C62 F18 -26.11(17) no . . . .
F26 F17 C62 F25 -161.8(3) no . . . .
F26 F17 C62 F26 0.0 no . . . .
F26 F17 C62 F27 -87.0(5) no . . . .
F26 F17 C62 C59 99.5(3) no . . . .
C62 F17 F26 F18 33.6(3) no . . . .
C62 F17 F26 C62 0.0(3) no . . . .
F26 F18 F27 F16 11.8 no . . . .
F26 F18 F27 C62 -20.8 no . . . .
F27 F18 F26 F17 -14.0 no . . . .
F27 F18 F26 C62 21.5 no . . . .
F26 F18 C62 F16 129.7(4) no . . . .
F26 F18 C62 F17 22.90(17) no . . . .
F26 F18 C62 F25 80.2(6) no . . . .
F26 F18 C62 F26 0.0 no . . . .
F26 F18 C62 F27 157.7(2) no . . . .
F26 F18 C62 C59 -103.3(5) no . . . .
C62 F18 F26 F17 -35.5(3) no . . . .
C62 F18 F26 C62 0.0(3) no . . . .
F27 F18 C62 F16 -28.0(2) no . . . .
F27 F18 C62 F17 -134.8(4) no . . . .
F27 F18 C62 F25 -77.4(6) no . . . .
F27 F18 C62 F26 -157.7(2) no . . . .
F27 F18 C62 F27 0.0 no . . . .
F27 F18 C62 C59 99.1(4) no . . . .
C62 F18 F27 F16 32.6(2) no . . . .
C62 F18 F27 C62 0.0(2) no . . . .
F16 F25 C62 F16 0.0 no . . . .
F16 F25 C62 F17 145.4(2) no . . . .
F16 F25 C62 F18 70.6(7) no . . . .
F16 F25 C62 F26 131.2(4) no . . . .
F16 F25 C62 F27 9.87(13) no . . . .
F16 F25 C62 C59 -106.1(4) no . . . .
F17 F25 C62 F16 -145.4(2) no . . . .
F17 F25 C62 F17 0.0 no . . . .
F17 F25 C62 F18 -74.9(6) no . . . .
F17 F25 C62 F26 -14.2(3) no . . . .
F17 F25 C62 F27 -135.5(3) no . . . .
F17 F25 C62 C59 108.5(5) no . . . .
F17 F26 C62 F16 67.4(5) no . . . .
F17 F26 C62 F17 -0.000(12) no . . . .
F17 F26 C62 F18 149.70(18) no . . . .
F17 F26 C62 F25 16.1(3) no . . . .
F17 F26 C62 F27 128.1(4) no . . . .
F17 F26 C62 C59 -104.5(4) no . . . .
F18 F26 C62 F16 -82.3(6) no . . . .
F18 F26 C62 F17 -149.70(18) no . . . .
F18 F26 C62 F18 0.0 no . . . .
F18 F26 C62 F25 -133.6(4) no . . . .
F18 F26 C62 F27 -21.6(2) no . . . .
F18 F26 C62 C59 105.8(4) no . . . .
F16 F27 C62 F16 0.0 no . . . .
F16 F27 C62 F17 -67.0(4) no . . . .
F16 F27 C62 F18 -144.8(2) no . . . .
F16 F27 C62 F25 -9.77(13) no . . . .
F16 F27 C62 F26 -123.7(4) no . . . .
F16 F27 C62 C59 106.7(3) no . . . .
F18 F27 C62 F16 144.8(2) no . . . .
F18 F27 C62 F17 77.8(5) no . . . .
F18 F27 C62 F18 0.0 no . . . .
F18 F27 C62 F25 135.1(3) no . . . .
F18 F27 C62 F26 21.09(19) no . . . .
F18 F27 C62 C59 -108.4(3) no . . . .
S1 C1 C2 C3 175.1(2) no . . . .
S1 C1 C2 C7 -2.5(5) no . . . .
S1 C1 C6 C5 -175.4(3) no . . . .
S1 C1 C6 C16 3.7(5) no . . . .
C2 C1 C6 C5 -2.5(5) no . . . .
C2 C1 C6 C16 176.5(3) no . . . .
C6 C1 C2 C3 2.6(5) no . . . .
C6 C1 C2 C7 -175.0(3) no . . . .
C1 C2 C3 C4 -1.1(6) no . . . .
C1 C2 C7 C8 67.6(5) no . . . .
C1 C2 C7 C12 -119.5(4) no . . . .
C3 C2 C7 C8 -110.0(4) no . . . .
C3 C2 C7 C12 62.9(5) no . . . .
C7 C2 C3 C4 176.7(3) no . . . .
C2 C3 C4 C5 -0.6(7) no . . . .
C3 C4 C5 C6 0.7(7) no . . . .
C4 C5 C6 C1 0.8(7) no . . . .
C4 C5 C6 C16 -178.2(4) no . . . .
C1 C6 C16 Ru1 -10.3(5) no . . . .
C1 C6 C16 C17 77.6(5) no . . . .
C1 C6 C16 C21 -100.1(4) no . . . .
C5 C6 C16 Ru1 168.8(4) no . . . .
C5 C6 C16 C17 -103.3(4) no . . . .
C5 C6 C16 C21 79.0(5) no . . . .
C2 C7 C8 C9 178.1(3) no . . . .
C2 C7 C8 C13 0.8(5) no . . . .
C2 C7 C12 C11 -177.5(3) no . . . .
C2 C7 C12 C15 2.2(5) no . . . .
C8 C7 C12 C11 -4.5(5) no . . . .
C8 C7 C12 C15 175.1(3) no . . . .
C12 C7 C8 C9 5.2(5) no . . . .
C12 C7 C8 C13 -172.1(3) no . . . .
C7 C8 C9 C10 -2.9(6) no . . . .
C13 C8 C9 C10 174.5(4) no . . . .
C8 C9 C10 C11 -0.1(7) no . . . .
C8 C9 C10 C14 -179.4(4) no . . . .
C9 C10 C11 C12 0.7(7) no . . . .
C14 C10 C11 C12 -179.9(5) no . . . .
C10 C11 C12 C7 1.6(6) no . . . .
C10 C11 C12 C15 -178.1(4) no . . . .
Ru1 C16 C17 Ru1 0.0 no . . . .
Ru1 C16 C17 C18 -51.5(3) no . . . .
Ru1 C16 C17 C22 130.9(3) no . . . .
Ru1 C16 C21 Ru1 0.0 no . . . .
Ru1 C16 C21 C20 49.9(3) no . . . .
Ru1 C16 C21 C24 -129.0(4) no . . . .
C6 C16 C17 Ru1 -114.7(4) no . . . .
C6 C16 C17 C18 -166.1(3) no . . . .
C6 C16 C17 C22 16.2(5) no . . . .
C6 C16 C21 Ru1 114.6(4) no . . . .
C6 C16 C21 C20 164.6(3) no . . . .
C6 C16 C21 C24 -14.4(6) no . . . .
C17 C16 C21 Ru1 -63.0(3) no . . . .
C17 C16 C21 C20 -13.0(6) no . . . .
C17 C16 C21 C24 168.0(3) no . . . .
C21 C16 C17 Ru1 63.0(4) no . . . .
C21 C16 C17 C18 11.6(5) no . . . .
C21 C16 C17 C22 -166.1(3) no . . . .
Ru1 C17 C18 Ru1 0.0 no . . . .
Ru1 C17 C18 C19 -52.4(3) no . . . .
C16 C17 C18 Ru1 49.3(3) no . . . .
C16 C17 C18 C19 -3.1(6) no . . . .
C22 C17 C18 Ru1 -133.1(4) no . . . .
C22 C17 C18 C19 174.5(4) no . . . .
Ru1 C18 C19 Ru1 0.0 no . . . .
Ru1 C18 C19 C20 -56.6(3) no . . . .
Ru1 C18 C19 C23 129.4(3) no . . . .
C17 C18 C19 Ru1 53.4(4) no . . . .
C17 C18 C19 C20 -3.2(6) no . . . .
C17 C18 C19 C23 -177.2(4) no . . . .
Ru1 C19 C20 Ru1 0.0 no . . . .
Ru1 C19 C20 C21 -56.2(3) no . . . .
C18 C19 C20 Ru1 57.6(4) no . . . .
C18 C19 C20 C21 1.5(6) no . . . .
C23 C19 C20 Ru1 -128.4(5) no . . . .
C23 C19 C20 C21 175.4(4) no . . . .
Ru1 C20 C21 Ru1 0.0 no . . . .
Ru1 C20 C21 C16 -48.9(3) no . . . .
Ru1 C20 C21 C24 130.1(4) no . . . .
C19 C20 C21 Ru1 55.3(4) no . . . .
C19 C20 C21 C16 6.4(6) no . . . .
C19 C20 C21 C24 -174.6(4) no . . . .
Si1 C27 C28 C29 -179.08(19) no . . . .
Si1 C27 C32 C31 179.51(18) no . . . .
C28 C27 C32 C31 -0.2(5) no . . . .
C32 C27 C28 C29 0.6(5) no . . . .
C27 C28 C29 C30 -0.4(6) no . . . .
C28 C29 C30 C31 -0.4(6) no . . . .
C29 C30 C31 C32 0.8(6) no . . . .
C30 C31 C32 C27 -0.5(5) no . . . .
C40 C39 C44 C43 0.3(4) no . . . .
C44 C39 C40 C41 -0.5(4) no . . . .
C40 C39 B1 C47 -84.5(4) no . . . .
C40 C39 B1 C55 38.5(4) no . . . .
C40 C39 B1 C63 153.2(3) no . . . .
B1 C39 C40 C41 170.8(3) no . . . .
C44 C39 B1 C47 86.3(4) no . . . .
C44 C39 B1 C55 -150.8(3) no . . . .
C44 C39 B1 C63 -36.1(4) no . . . .
B1 C39 C44 C43 -170.9(3) no . . . .
C39 C40 C41 C42 0.1(5) no . . . .
C39 C40 C41 C45 -176.4(3) no . . . .
C40 C41 C42 C43 0.5(5) no . . . .
C40 C41 C45 F1 74.0(4) no . . . .
C40 C41 C45 F2 -43.8(4) no . . . .
C40 C41 C45 F3 -164.3(3) no . . . .
C42 C41 C45 F1 -102.6(4) no . . . .
C42 C41 C45 F2 139.6(3) no . . . .
C42 C41 C45 F3 19.1(5) no . . . .
C45 C41 C42 C43 177.0(3) no . . . .
C41 C42 C43 C44 -0.6(5) no . . . .
C41 C42 C43 C46 178.2(3) no . . . .
C42 C43 C44 C39 0.2(5) no . . . .
C42 C43 C46 F4 166.1(4) no . . . .
C42 C43 C46 F5 -75.0(4) no . . . .
C42 C43 C46 F6 39.1(6) no . . . .
C44 C43 C46 F4 -15.2(6) no . . . .
C44 C43 C46 F5 103.8(4) no . . . .
C44 C43 C46 F6 -142.1(4) no . . . .
C46 C43 C44 C39 -178.5(3) no . . . .
C48 C47 C52 C51 -1.5(4) no . . . .
C52 C47 C48 C49 1.6(4) no . . . .
C48 C47 B1 C39 -85.2(3) no . . . .
C48 C47 B1 C55 153.2(3) no . . . .
C48 C47 B1 C63 35.5(4) no . . . .
B1 C47 C48 C49 174.2(2) no . . . .
C52 C47 B1 C39 86.9(4) no . . . .
C52 C47 B1 C55 -34.7(4) no . . . .
C52 C47 B1 C63 -152.4(3) no . . . .
B1 C47 C52 C51 -174.0(2) no . . . .
C47 C48 C49 C50 -1.2(4) no . . . .
C47 C48 C49 C53 176.2(3) no . . . .
C48 C49 C50 C51 0.4(4) no . . . .
C48 C49 C53 F7 45.6(4) no . . . .
C48 C49 C53 F8 -72.9(4) no . . . .
C48 C49 C53 F9 165.7(3) no . . . .
C50 C49 C53 F7 -137.0(3) no . . . .
C50 C49 C53 F8 104.5(4) no . . . .
C50 C49 C53 F9 -16.9(4) no . . . .
C53 C49 C50 C51 -177.0(3) no . . . .
C49 C50 C51 C52 -0.2(5) no . . . .
C49 C50 C51 C54 -177.7(3) no . . . .
C50 C51 C52 C47 0.8(5) no . . . .
C50 C51 C54 F10 -142.1(3) no . . . .
C50 C51 C54 F11 100.2(4) no . . . .
C50 C51 C54 F12 -21.0(5) no . . . .
C52 C51 C54 F10 40.3(5) no . . . .
C52 C51 C54 F11 -77.4(5) no . . . .
C52 C51 C54 F12 161.4(3) no . . . .
C54 C51 C52 C47 178.4(3) no . . . .
C56 C55 C60 C59 -0.6(5) no . . . .
C60 C55 C56 C57 -0.4(5) no . . . .
C56 C55 B1 C39 -148.5(3) no . . . .
C56 C55 B1 C47 -31.7(4) no . . . .
C56 C55 B1 C63 92.0(3) no . . . .
B1 C55 C56 C57 -172.4(3) no . . . .
C60 C55 B1 C39 40.0(4) no . . . .
C60 C55 B1 C47 156.7(3) no . . . .
C60 C55 B1 C63 -79.6(3) no . . . .
B1 C55 C60 C59 171.4(3) no . . . .
C55 C56 C57 C58 1.2(5) no . . . .
C55 C56 C57 C61 -179.1(3) no . . . .
C56 C57 C58 C59 -0.8(5) no . . . .
C56 C57 C61 F13 -123.0(4) no . . . .
C56 C57 C61 F14 118.0(4) no . . . .
C56 C57 C61 F15 -1.6(6) no . . . .
C58 C57 C61 F13 56.8(6) no . . . .
C58 C57 C61 F14 -62.3(5) no . . . .
C58 C57 C61 F15 178.2(4) no . . . .
C61 C57 C58 C59 179.4(3) no . . . .
C57 C58 C59 C60 -0.2(6) no . . . .
C57 C58 C59 C62 179.4(3) no . . . .
C58 C59 C60 C55 0.9(5) no . . . .
C58 C59 C62 F16 82.8(5) no . . . .
C58 C59 C62 F17 -158.1(4) no . . . .
C58 C59 C62 F18 -39.2(6) no . . . .
C58 C59 C62 F25 138.2(4) no . . . .
C58 C59 C62 F26 -104.0(5) no . . . .
C58 C59 C62 F27 26.8(5) no . . . .
C60 C59 C62 F16 -97.6(5) no . . . .
C60 C59 C62 F17 21.5(5) no . . . .
C60 C59 C62 F18 140.4(4) no . . . .
C60 C59 C62 F25 -42.2(6) no . . . .
C60 C59 C62 F26 75.6(5) no . . . .
C60 C59 C62 F27 -153.6(4) no . . . .
C62 C59 C60 C55 -178.7(3) no . . . .
C64 C63 C68 C67 1.2(5) no . . . .
C68 C63 C64 C65 0.4(6) no . . . .
C64 C63 B1 C39 -41.5(4) no . . . .
C64 C63 B1 C47 -157.6(3) no . . . .
C64 C63 B1 C55 78.6(4) no . . . .
B1 C63 C64 C65 -172.7(3) no . . . .
C68 C63 B1 C39 146.0(3) no . . . .
C68 C63 B1 C47 29.8(5) no . . . .
C68 C63 B1 C55 -93.9(4) no . . . .
B1 C63 C68 C67 174.0(3) no . . . .
C63 C64 C65 C66 -2.0(6) no . . . .
C63 C64 C65 C69 178.4(4) no . . . .
C64 C65 C66 C67 1.9(6) no . . . .
C64 C65 C69 F19 96.1(5) no . . . .
C64 C65 C69 F20 -152.6(4) no . . . .
C64 C65 C69 F21 -19.1(7) no . . . .
C66 C65 C69 F19 -83.5(5) no . . . .
C66 C65 C69 F20 27.8(7) no . . . .
C66 C65 C69 F21 161.3(4) no . . . .
C69 C65 C66 C67 -178.5(4) no . . . .
C65 C66 C67 C68 -0.3(6) no . . . .
C65 C66 C67 C70 179.3(3) no . . . .
C66 C67 C68 C63 -1.2(6) no . . . .
C66 C67 C70 F22 0.4(6) no . . . .
C66 C67 C70 F23 -119.2(4) no . . . .
C66 C67 C70 F24 122.3(4) no . . . .
C68 C67 C70 F22 179.9(4) no . . . .
C68 C67 C70 F23 60.3(4) no . . . .
C68 C67 C70 F24 -58.1(5) no . . . .
C70 C67 C68 C63 179.2(3) no . . . .
Si2 C73 C74 C75 -177.6(4) no . . . .
Si2 C73 C78 C77 177.4(4) no . . . .
C74 C73 C78 C77 -0.8(7) no . . . .
C78 C73 C74 C75 0.6(7) no . . . .
C73 C74 C75 C76 -0.1(9) no . . . .
C74 C75 C76 C77 -0.4(10) no . . . .
C75 C76 C77 C78 0.2(11) no . . . .
C76 C77 C78 C73 0.4(10) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 C7 3.259(4) no . .
S1 C8 3.480(5) no . .
S1 C13 3.390(6) no . .
S1 C32 3.517(4) no . .
S1 C33 3.569(4) no . .
F1 C40 3.045(4) no . .
F1 C42 3.281(6) no . .
F2 C40 2.830(5) no . .
F2 C42 3.527(7) no . .
F3 C42 2.740(6) no . .
F4 C42 3.582(8) no . .
F4 C44 2.749(7) no . .
F5 C42 3.039(7) no . .
F5 C44 3.306(6) no . .
F6 C42 2.795(7) no . .
F6 C44 3.542(5) no . .
F7 C48 2.847(6) no . .
F7 C50 3.505(7) no . .
F8 C48 3.030(5) no . .
F8 C50 3.284(6) no . .
F9 C50 2.725(7) no . .
F10 C50 3.542(7) no . .
F10 C52 2.828(5) no . .
F11 C50 3.277(7) no . .
F11 C52 3.092(5) no . .
F12 C50 2.741(7) no . .
F13 C56 3.440(5) no . .
F13 C58 2.910(5) no . .
F14 C56 3.411(7) no . .
F14 C58 2.947(6) no . .
F15 C56 2.749(6) no . .
F16 C58 3.079(4) no . .
F16 C60 3.218(4) no . .
F17 C58 3.566(4) no . .
F17 C60 2.780(3) no . .
F18 C58 2.797(4) no . .
F18 C60 3.502(4) no . .
F19 C64 3.231(7) no . .
F19 C66 3.135(6) no . .
F20 C64 3.561(5) no . .
F20 C66 2.764(4) no . .
F21 C64 2.753(5) no . .
F21 C66 3.584(5) no . .
F22 C66 2.716(5) no . .
F23 C66 3.403(4) no . .
F23 C68 2.941(4) no . .
F24 C66 3.429(4) no . .
F24 C68 2.936(5) no . .
F25 C58 3.423(4) no . .
F25 C60 2.762(4) no . .
F26 C58 3.192(4) no . .
F26 C60 3.012(4) no . .
F27 C58 2.640(4) no . .
F27 C60 3.523(4) no . .
C1 C4 2.784(5) no . .
C1 C8 3.293(7) no . .
C1 C13 3.335(7) no . .
C1 C17 3.260(6) no . .
C1 C21 3.466(5) no . .
C1 C22 3.472(8) no . .
C2 C5 2.818(7) no . .
C2 C13 2.972(7) no . .
C2 C15 2.971(5) no . .
C3 C6 2.765(6) no . .
C3 C8 3.483(7) no . .
C3 C12 3.110(6) no . .
C3 C15 3.145(6) no . .
C5 C17 3.464(6) no . .
C5 C21 3.306(5) no . .
C5 C24 3.379(6) no . .
C6 C22 2.929(7) no . .
C6 C24 3.024(5) no . .
C7 C10 2.805(7) no . .
C7 C25 3.488(6) no . .
C8 C11 2.777(5) no . .
C9 C12 2.777(7) no . .
C12 C25 3.269(6) no . .
C15 C25 3.490(6) no . .
C22 C26 3.326(6) no . .
C25 C32 3.497(6) no . .
C26 C28 3.269(6) no . .
C27 C30 2.770(6) no . .
C27 C33 3.503(5) no . .
C28 C31 2.761(8) no . .
C29 C32 2.766(7) no . .
C31 C33 3.532(5) no . .
C32 C33 3.430(5) no . .
C33 C36 3.298(6) no . .
C33 C38 3.332(8) no . .
C34 C35 3.331(6) no . .
C34 C37 3.226(8) no . .
C39 C42 2.848(4) no . .
C39 C48 3.347(4) no . .
C39 C52 3.377(4) no . .
C39 C60 3.141(5) no . .
C39 C64 3.102(5) no . .
C40 C43 2.752(6) no . .
C40 C47 3.340(4) no . .
C40 C55 3.136(4) no . .
C40 C60 3.270(5) no . .
C41 C44 2.748(6) no . .
C44 C47 3.365(5) no . .
C44 C63 3.113(4) no . .
C44 C64 3.213(4) no . .
C47 C50 2.850(5) no . .
C47 C56 3.141(5) no . .
C47 C68 3.173(5) no . .
C48 C51 2.748(6) no . .
C48 C63 3.155(4) no . .
C48 C68 3.197(4) no . .
C49 C52 2.752(6) no . .
C52 C55 3.165(4) no . .
C52 C56 3.186(5) no . .
C55 C58 2.842(6) no . .
C55 C64 3.255(6) no . .
C55 C68 3.459(6) no . .
C56 C59 2.746(5) no . .
C56 C63 3.419(6) no . .
C57 C60 2.754(5) no . .
C60 C63 3.289(6) no . .
C60 C64 3.404(6) no . .
C63 C66 2.846(5) no . .
C64 C67 2.751(4) no . .
C65 C68 2.755(5) no . .
C72 C74 3.579(7) no . .
C73 C76 2.800(9) no . .
C74 C77 2.764(7) no . .
C75 C78 2.776(8) no . .
F1 F2 3.481(5) no . 2_575
F1 F16 3.499(3) no . 2_575
F1 C58 3.501(4) no . 2_575
F1 C59 3.291(5) no . 2_575
F1 C60 3.341(5) no . 2_575
F2 F1 3.481(5) no . 2_575
F2 F10 3.438(5) no . 2_575
F2 F11 3.418(6) no . 2_575
F2 F20 3.342(5) no . 2_675
F2 C40 3.579(6) no . 2_575
F2 C52 3.442(5) no . 2_575
F3 F10 3.573(6) no . 2_575
F3 F14 3.225(5) no . 2_575
F3 F20 3.183(5) no . 2_675
F3 C23 3.405(5) no . 1_564
F3 C57 3.541(5) no . 2_575
F4 F17 3.584(5) no . 2_675
F4 F26 3.372(5) no . 2_675
F4 C9 3.488(8) no . 2_676
F5 F17 3.169(5) no . 2_675
F5 F18 3.344(5) no . 2_675
F5 F26 2.629(5) no . 2_675
F5 C35 3.279(6) no . 1_564
F6 C37 3.533(5) no . 1_564
F7 F9 3.346(5) no . 2_576
F7 C28 3.296(5) no . 2_576
F7 C29 3.376(6) no . 2_576
F7 C75 3.325(9) no . 1_465
F8 F9 2.908(7) no . 2_576
F8 C26 3.298(5) no . .
F9 F7 3.346(5) no . 2_576
F9 F8 2.908(7) no . 2_576
F9 F9 3.064(7) no . 2_576
F9 C53 3.361(7) no . 2_576
F10 F2 3.438(5) no . 2_575
F10 F3 3.573(6) no . 2_575
F10 F20 3.234(6) no . 1_455
F10 C23 3.570(7) no . 2_566
F10 C71 3.572(7) no . 2_666
F11 F2 3.418(6) no . 2_575
F11 F19 2.956(9) no . 1_455
F11 F20 3.555(8) no . 1_455
F11 C31 3.235(7) no . 2_576
F12 C15 3.480(6) no . 1_455
F13 C24 3.580(7) no . 2_666
F14 F3 3.225(5) no . 2_575
F14 C23 3.454(6) no . 2_566
F14 C38 3.398(9) no . 2_566
F16 F1 3.499(3) no . 2_575
F16 C31 3.291(6) no . 1_554
F17 F4 3.584(5) no . 2_675
F17 F5 3.169(5) no . 2_675
F17 F19 3.020(5) no . 2_675
F18 F5 3.344(5) no . 2_675
F19 F11 2.956(9) no . 1_655
F19 F17 3.020(5) no . 2_675
F19 F25 2.805(6) no . 2_675
F20 F2 3.342(5) no . 2_675
F20 F3 3.183(5) no . 2_675
F20 F10 3.234(6) no . 1_655
F20 F11 3.555(8) no . 1_655
F20 C23 3.533(6) no . 2_666
F20 C41 3.216(5) no . 2_675
F20 C42 3.271(6) no . 2_675
F20 C45 3.399(5) no . 2_675
F21 C39 3.590(4) no . 2_675
F21 C40 3.598(5) no . 2_675
F21 C41 3.557(5) no . 2_675
F21 C42 3.492(5) no . 2_675
F21 C43 3.434(6) no . 2_675
F21 C44 3.477(5) no . 2_675
F23 C5 3.347(7) no . 2_666
F23 C16 3.243(5) no . 2_666
F23 C17 3.478(5) no . 2_666
F23 C21 3.483(5) no . 2_666
F23 C22 3.186(5) no . .
F24 C14 3.527(7) no . 2_676
F24 C25 3.586(6) no . .
F25 F19 2.805(6) no . 2_675
F26 F4 3.372(5) no . 2_675
F26 F5 2.629(5) no . 2_675
F26 C46 3.592(5) no . 2_675
F27 C33 3.455(5) no . 1_554
F27 C34 3.232(6) no . 1_554
C5 F23 3.347(7) no . 2_666
C9 F4 3.488(8) no . 2_676
C12 C75 3.599(7) no . 2_766
C14 F24 3.527(7) no . 2_676
C15 F12 3.480(6) no . 1_655
C16 F23 3.243(5) no . 2_666
C17 F23 3.478(5) no . 2_666
C20 C66 3.547(5) no . 2_666
C21 F23 3.483(5) no . 2_666
C22 F23 3.186(5) no . .
C23 F3 3.405(5) no . 1_546
C23 F10 3.570(7) no . 2_566
C23 F14 3.454(6) no . 2_566
C23 F20 3.533(6) no . 2_666
C24 F13 3.580(7) no . 2_666
C24 C57 3.479(6) no . 2_666
C25 F24 3.586(6) no . .
C26 F8 3.298(5) no . .
C28 F7 3.296(5) no . 2_576
C29 F7 3.376(6) no . 2_576
C29 C49 3.579(6) no . 2_576
C30 C42 3.586(6) no . 2_576
C30 C43 3.578(6) no . 2_576
C31 F11 3.235(7) no . 2_576
C31 F16 3.291(6) no . 1_556
C31 C50 3.530(5) no . 2_576
C31 C51 3.504(5) no . 2_576
C33 F27 3.455(5) no . 1_556
C34 F27 3.232(6) no . 1_556
C35 F5 3.279(6) no . 1_546
C37 F6 3.533(5) no . 1_546
C38 F14 3.398(9) no . 2_566
C39 F21 3.590(4) no . 2_675
C40 F2 3.579(6) no . 2_575
C40 F21 3.598(5) no . 2_675
C41 F20 3.216(5) no . 2_675
C41 F21 3.557(5) no . 2_675
C42 F20 3.271(6) no . 2_675
C42 F21 3.492(5) no . 2_675
C42 C30 3.586(6) no . 2_576
C43 F21 3.434(6) no . 2_675
C43 C30 3.578(6) no . 2_576
C44 F21 3.477(5) no . 2_675
C45 F20 3.399(5) no . 2_675
C46 F26 3.592(5) no . 2_675
C49 C29 3.579(6) no . 2_576
C50 C31 3.530(5) no . 2_576
C51 C31 3.504(5) no . 2_576
C52 F2 3.442(5) no . 2_575
C53 F9 3.361(7) no . 2_576
C57 F3 3.541(5) no . 2_575
C57 C24 3.479(6) no . 2_666
C58 F1 3.501(4) no . 2_575
C59 F1 3.291(5) no . 2_575
C60 F1 3.341(5) no . 2_575
C66 C20 3.547(5) no . 2_666
C71 F10 3.572(7) no . 2_666
C75 F7 3.325(9) no . 1_645
C75 C12 3.599(7) no . 2_766
Ru1 H23A 3.5855 no . .
Ru1 H24A 3.5443 no . .
Ru1 H26B 3.4039 no . .
Ru1 H33B 3.5739 no . .
Ru1 H35B 3.5670 no . .
Ru1 H36A 3.5375 no . .
Ru1 H37A 3.5554 no . .
Ru1 H38C 3.4339 no . .
S1 H13B 2.9393 no . .
S1 H13C 3.3059 no . .
S1 H22A 3.3242 no . .
S1 H25A 3.5667 no . .
S1 H25C 3.4999 no . .
S1 H26B 3.5309 no . .
S1 H32 3.3355 no . .
S1 H33A 3.1209 no . .
S1 H33B 3.5487 no . .
S1 H36A 3.4888 no . .
P1 H20 3.3185 no . .
P1 H34A 3.0189 no . .
P1 H34C 3.0293 no . .
P1 H36A 2.9610 no . .
P1 H36C 2.9677 no . .
P1 H38A 2.9770 no . .
P1 H38C 2.9692 no . .
Si1 H1 3.17(4) no . .
Si1 H22A 3.4152 no . .
Si1 H28 2.9080 no . .
Si1 H32 2.9088 no . .
Si2 H74 2.9237 no . .
Si2 H78 2.9385 no . .
F1 H40 3.0054 no . .
F1 H42 3.4250 no . .
F2 H40 2.5824 no . .
F3 H42 2.4399 no . .
F4 H44 2.4331 no . .
F5 H42 3.0199 no . .
F5 H44 3.4269 no . .
F6 H42 2.5611 no . .
F7 H48 2.6076 no . .
F8 H48 2.9846 no . .
F8 H50 3.4361 no . .
F9 H50 2.4223 no . .
F10 H52 2.5754 no . .
F11 H50 3.3987 no . .
F11 H52 3.0578 no . .
F12 H50 2.4498 no . .
F13 H58 2.7727 no . .
F14 H56 3.5850 no . .
F14 H58 2.8458 no . .
F15 H56 2.4208 no . .
F16 H58 3.0888 no . .
F16 H60 3.2854 no . .
F17 H60 2.4886 no . .
F18 H58 2.5847 no . .
F19 H64 3.2875 no . .
F19 H66 3.1570 no . .
F20 H66 2.5148 no . .
F21 H64 2.4516 no . .
F22 H66 2.3986 no . .
F23 H68 2.7962 no . .
F24 H68 2.7864 no . .
F25 H60 2.5447 no . .
F26 H58 3.3145 no . .
F26 H60 2.9919 no . .
F27 H58 2.3598 no . .
C1 H3 3.2613 no . .
C1 H5 3.2791 no . .
C1 H13B 2.6279 no . .
C1 H22A 2.8418 no . .
C1 H24B 3.4230 no . .
C1 H25C 3.5221 no . .
C2 H4 3.2854 no . .
C2 H13A 3.5940 no . .
C2 H13B 2.4900 no . .
C2 H15A 2.8921 no . .
C2 H15C 2.9422 no . .
C2 H25C 3.4019 no . .
C3 H5 3.2520 no . .
C3 H13B 3.3206 no . .
C3 H15A 2.6184 no . .
C3 H15C 3.2881 no . .
C4 H24B 3.5454 no . .
C5 H3 3.2458 no . .
C5 H22A 3.3822 no . .
C5 H22C 3.3811 no . .
C5 H24B 2.6583 no . .
C6 H4 3.2576 no . .
C6 H13B 3.4932 no . .
C6 H22A 2.6483 no . .
C6 H22C 3.1274 no . .
C6 H24A 3.5958 no . .
C6 H24B 2.5596 no . .
C7 H3 2.5947 no . .
C7 H9 3.2617 no . .
C7 H11 3.2698 no . .
C7 H13A 3.1447 no . .
C7 H13B 2.6013 no . .
C7 H13C 3.1827 no . .
C7 H15A 2.8152 no . .
C7 H15B 3.3506 no . .
C7 H15C 2.8264 no . .
C7 H25A 3.0994 no . .
C7 H25C 3.1539 no . .
C8 H3 3.5704 no . .
C8 H25A 3.5797 no . .
C8 H32 3.5272 no . .
C9 H11 3.2251 no . .
C9 H13A 2.7330 no . .
C9 H13B 3.2945 no . .
C9 H13C 2.7207 no . .
C9 H14A 3.1422 no . .
C9 H14B 2.5678 no . .
C9 H14C 3.1494 no . .
C9 H32 3.4897 no . .
C10 H25A 3.4669 no . .
C11 H9 3.2247 no . .
C11 H14A 2.7798 no . .
C11 H14B 3.3150 no . .
C11 H14C 2.7795 no . .
C11 H15A 3.1230 no . .
C11 H15B 2.5136 no . .
C11 H15C 3.1161 no . .
C11 H25A 3.0231 no . .
C11 H25C 3.5619 no . .
C12 H3 2.9258 no . .
C12 H25A 2.8358 no . .
C12 H25C 2.8166 no . .
C13 H9 2.6190 no . .
C13 H36A 3.1899 no . .
C13 H36C 3.2885 no . .
C14 H9 2.6614 no . .
C14 H11 2.6663 no . .
C15 H3 2.9169 no . .
C15 H11 2.6168 no . .
C15 H25A 3.4189 no . .
C15 H25C 2.7090 no . .
C16 H5 2.6646 no . .
C16 H18 3.2884 no . .
C16 H20 3.2635 no . .
C16 H22A 2.7598 no . .
C16 H22B 3.3488 no . .
C16 H22C 2.9276 no . .
C16 H24A 3.1770 no . .
C16 H24B 2.6154 no . .
C16 H24C 3.1860 no . .
C17 H5 3.5515 no . .
C17 H26B 3.4360 no . .
C17 H26C 3.3723 no . .
C18 H20 3.2715 no . .
C18 H22A 3.2572 no . .
C18 H22B 2.5722 no . .
C18 H22C 3.1859 no . .
C18 H23A 2.6825 no . .
C18 H23B 3.3183 no . .
C18 H23C 2.9050 no . .
C18 H26B 3.4057 no . .
C19 H37A 3.3596 no . .
C19 H38C 3.5407 no . .
C20 H18 3.2730 no . .
C20 H23A 3.2819 no . .
C20 H23B 2.6334 no . .
C20 H23C 3.0245 no . .
C20 H24A 2.7677 no . .
C20 H24B 3.3253 no . .
C20 H24C 2.7704 no . .
C20 H35B 3.1151 no . .
C20 H37A 3.3511 no . .
C21 H5 3.2769 no . .
C21 H35B 3.3775 no . .
C21 H36A 3.3608 no . .
C22 H18 2.6737 no . .
C22 H26B 3.3194 no . .
C22 H26C 2.6033 no . .
C23 H18 2.6838 no . .
C23 H20 2.6974 no . .
C23 H37A 3.0346 no . .
C23 H38C 3.1801 no . .
C24 H5 3.3095 no . .
C24 H20 2.6632 no . .
C24 H35B 3.1938 no . .
C24 H36A 2.8994 no . .
C25 H15C 2.8948 no . .
C25 H26A 3.1744 no . .
C25 H26C 3.1687 no . .
C25 H32 3.2147 no . .
C26 H1 3.13(4) no . .
C26 H22A 2.9912 no . .
C26 H22B 3.0171 no . .
C26 H25B 3.0738 no . .
C26 H25C 3.2752 no . .
C26 H28 2.7741 no . .
C27 H1 3.30(4) no . .
C27 H25A 3.1010 no . .
C27 H25B 3.3381 no . .
C27 H26A 3.2375 no . .
C27 H26B 3.1983 no . .
C27 H29 3.2705 no . .
C27 H31 3.2680 no . .
C27 H33A 3.3457 no . .
C27 H33B 2.7656 no . .
C28 H1 3.24(4) no . .
C28 H26A 3.2518 no . .
C28 H26B 3.1145 no . .
C28 H30 3.2412 no . .
C28 H32 3.2566 no . .
C28 H33B 2.7091 no . .
C29 H31 3.2385 no . .
C29 H33B 2.8210 no . .
C30 H28 3.2432 no . .
C30 H32 3.2393 no . .
C30 H33B 2.9623 no . .
C30 H34B 3.2836 no . .
C31 H29 3.2356 no . .
C31 H33A 3.2878 no . .
C31 H33B 2.9988 no . .
C31 H34B 3.2859 no . .
C32 H25A 3.1353 no . .
C32 H28 3.2533 no . .
C32 H30 3.2435 no . .
C32 H33A 3.0145 no . .
C32 H33B 2.9032 no . .
C33 H1 3.14(5) no . .
C33 H35A 3.0187 no . .
C33 H36C 2.8661 no . .
C33 H37B 2.9978 no . .
C33 H38A 2.9073 no . .
C34 H35A 2.9889 no . .
C34 H36C 3.2815 no . .
C34 H37B 2.8592 no . .
C34 H38A 3.1515 no . .
C35 H20 3.3432 no . .
C35 H24A 2.9185 no . .
C35 H33A 3.0318 no . .
C35 H34C 2.9195 no . .
C35 H37A 3.0287 no . .
C35 H37B 2.8556 no . .
C36 H13B 3.2938 no . .
C36 H13C 3.2620 no . .
C36 H24A 2.7404 no . .
C36 H33A 2.9688 no . .
C36 H34C 3.3001 no . .
C37 H1 3.24(4) no . .
C37 H23B 3.1318 no . .
C37 H33B 3.1219 no . .
C37 H34A 2.7967 no . .
C37 H34C 3.4832 no . .
C37 H35A 2.8350 no . .
C37 H35B 3.0522 no . .
C38 H1 3.06(4) no . .
C38 H23A 3.3792 no . .
C38 H23B 3.4529 no . .
C38 H33B 3.1073 no . .
C38 H34A 3.0958 no . .
C39 H48 3.4018 no . .
C39 H52 3.4520 no . .
C39 H60 2.7997 no . .
C39 H64 2.7479 no . .
C40 H42 3.2768 no . .
C40 H44 3.2360 no . .
C40 H52 3.4195 no . .
C40 H60 2.8958 no . .
C42 H40 3.2632 no . .
C42 H44 3.2596 no . .
C44 H40 3.2374 no . .
C44 H42 3.2729 no . .
C44 H48 3.3804 no . .
C44 H64 2.8470 no . .
C45 H40 2.6213 no . .
C45 H42 2.6618 no . .
C46 H42 2.6408 no . .
C46 H44 2.6482 no . .
C47 H40 3.4163 no . .
C47 H44 3.4536 no . .
C47 H56 2.7748 no . .
C47 H68 2.8235 no . .
C48 H44 3.4324 no . .
C48 H50 3.2709 no . .
C48 H52 3.2383 no . .
C48 H68 2.7311 no . .
C50 H48 3.2554 no . .
C50 H52 3.2637 no . .
C52 H40 3.4148 no . .
C52 H48 3.2383 no . .
C52 H50 3.2764 no . .
C52 H56 2.7078 no . .
C53 H48 2.6191 no . .
C53 H50 2.6530 no . .
C54 H50 2.6637 no . .
C54 H52 2.6273 no . .
C55 H40 2.7845 no . .
C55 H52 2.8185 no . .
C55 H64 3.2609 no . .
C55 H68 3.5903 no . .
C56 H52 2.7483 no . .
C56 H58 3.2732 no . .
C56 H60 3.2411 no . .
C58 H56 3.2600 no . .
C58 H60 3.2597 no . .
C60 H40 2.8775 no . .
C60 H56 3.2398 no . .
C60 H58 3.2724 no . .
C60 H64 3.1112 no . .
C61 H56 2.6567 no . .
C61 H58 2.6343 no . .
C62 H58 2.6274 no . .
C62 H60 2.6408 no . .
C63 H44 2.7521 no . .
C63 H48 2.8014 no . .
C63 H56 3.5352 no . .
C63 H60 3.3298 no . .
C64 H44 2.8128 no . .
C64 H60 3.1467 no . .
C64 H66 3.2797 no . .
C64 H68 3.2384 no . .
C66 H64 3.2681 no . .
C66 H68 3.2601 no . .
C68 H48 2.7460 no . .
C68 H64 3.2374 no . .
C68 H66 3.2747 no . .
C69 H64 2.6263 no . .
C69 H66 2.6689 no . .
C70 H66 2.6557 no . .
C70 H68 2.6183 no . .
C71 H72A 3.1884 no . .
C71 H72C 3.1890 no . .
C71 H74 3.4754 no . .
C72 H71A 3.1862 no . .
C72 H71C 3.1857 no . .
C72 H74 3.2910 no . .
C73 H71B 3.1701 no . .
C73 H71C 3.2283 no . .
C73 H72A 3.2748 no . .
C73 H72B 3.2357 no . .
C73 H75 3.2861 no . .
C73 H77 3.2777 no . .
C74 H71C 3.4274 no . .
C74 H72A 3.3667 no . .
C74 H76 3.2507 no . .
C74 H78 3.2512 no . .
C75 H77 3.2677 no . .
C76 H74 3.2468 no . .
C76 H78 3.2534 no . .
C77 H75 3.2691 no . .
C78 H74 3.2491 no . .
C78 H76 3.2561 no . .
C78 H79 3.14(6) no . .
B1 H40 2.7848 no . .
B1 H44 2.7944 no . .
B1 H48 2.7764 no . .
B1 H52 2.7970 no . .
B1 H56 2.7910 no . .
B1 H60 2.7818 no . .
B1 H64 2.7423 no . .
B1 H68 2.8306 no . .
H1 H18 3.0433 no . .
H1 H23A 3.3825 no . .
H1 H26B 2.4207 no . .
H1 H28 2.9658 no . .
H1 H33A 3.5133 no . .
H1 H33B 2.7624 no . .
H1 H37A 3.5849 no . .
H1 H38A 3.1848 no . .
H1 H38C 2.4513 no . .
H3 H4 2.3137 no . .
H3 H15A 2.2328 no . .
H3 H15C 3.3238 no . .
H4 H5 2.3371 no . .
H5 H22C 3.3364 no . .
H5 H24B 2.6805 no . .
H5 H24C 3.5680 no . .
H9 H13A 2.6847 no . .
H9 H13B 3.5564 no . .
H9 H13C 2.6159 no . .
H9 H14A 3.3190 no . .
H9 H14B 2.3386 no . .
H9 H14C 3.3264 no . .
H11 H14A 2.7154 no . .
H11 H14B 3.5942 no . .
H11 H14C 2.7156 no . .
H11 H15A 3.2925 no . .
H11 H15B 2.2669 no . .
H11 H15C 3.2684 no . .
H11 H25A 3.3880 no . .
H13A H36A 3.5558 no . .
H13A H36C 3.5912 no . .
H13B H36A 2.5967 no . .
H13B H36C 3.1563 no . .
H13C H32 3.4273 no . .
H13C H33A 3.0228 no . .
H13C H36A 2.9907 no . .
H13C H36C 2.6626 no . .
H15A H25C 3.4883 no . .
H15B H25C 3.1425 no . .
H15C H25A 3.0856 no . .
H15C H25B 3.4112 no . .
H15C H25C 1.9865 no . .
H18 H22A 3.4686 no . .
H18 H22B 2.3593 no . .
H18 H22C 3.3558 no . .
H18 H23A 2.5369 no . .
H18 H23B 3.5839 no . .
H18 H23C 2.9397 no . .
H18 H26B 3.1391 no . .
H20 H23A 3.5201 no . .
H20 H23B 2.4399 no . .
H20 H23C 3.1391 no . .
H20 H24A 2.6761 no . .
H20 H24B 3.5960 no . .
H20 H24C 2.7275 no . .
H20 H35B 2.6160 no . .
H20 H37A 2.9723 no . .
H22A H25C 3.4984 no . .
H22A H26B 3.2479 no . .
H22A H26C 2.2415 no . .
H22B H26B 2.9379 no . .
H22B H26C 2.2737 no . .
H22C H26C 3.5153 no . .
H23A H37A 3.1980 no . .
H23A H38B 3.5522 no . .
H23A H38C 2.6293 no . .
H23B H37A 2.3121 no . .
H23B H38B 3.5652 no . .
H23B H38C 3.0791 no . .
H24A H35B 2.3830 no . .
H24A H36A 2.1543 no . .
H24A H36B 2.8868 no . .
H24B H36A 3.0241 no . .
H25A H32 2.6465 no . .
H25B H26A 2.9240 no . .
H25B H26C 3.2649 no . .
H25C H26A 3.5590 no . .
H25C H26C 3.1291 no . .
H26A H28 2.6988 no . .
H26B H28 2.4646 no . .
H28 H29 2.3288 no . .
H28 H33B 3.2030 no . .
H29 H30 2.3267 no . .
H29 H33B 3.3663 no . .
H29 H38A 3.5271 no . .
H30 H31 2.2978 no . .
H30 H33B 3.5684 no . .
H30 H34B 3.3302 no . .
H31 H32 2.3506 no . .
H31 H33A 3.5870 no . .
H31 H34B 3.3262 no . .
H32 H33A 3.1650 no . .
H32 H33B 3.4833 no . .
H33A H34A 2.8577 no . .
H33A H34B 2.3505 no . .
H33A H34C 2.3655 no . .
H33A H35A 3.2972 no . .
H33A H36A 3.1863 no . .
H33A H36C 2.3592 no . .
H33B H34A 2.3732 no . .
H33B H34B 2.3430 no . .
H33B H34C 2.8576 no . .
H33B H37B 3.3850 no . .
H33B H38A 2.5154 no . .
H33B H38C 3.3116 no . .
H34A H35A 3.1961 no . .
H34A H37B 2.2989 no . .
H34A H38A 2.5374 no . .
H34A H38B 3.5714 no . .
H34C H35A 2.4042 no . .
H34C H36C 2.7596 no . .
H34C H37B 2.9777 no . .
H35A H36A 2.8547 no . .
H35A H36B 2.3505 no . .
H35A H36C 2.3621 no . .
H35A H37A 3.1136 no . .
H35A H37B 2.5133 no . .
H35B H36A 2.3668 no . .
H35B H36B 2.3460 no . .
H35B H36C 2.8546 no . .
H35B H37A 2.9189 no . .
H35B H37B 3.1758 no . .
H37A H38A 2.8600 no . .
H37A H38B 2.3518 no . .
H37A H38C 2.3737 no . .
H37B H38A 2.3681 no . .
H37B H38B 2.3574 no . .
H37B H38C 2.8600 no . .
H40 H52 2.9719 no . .
H40 H60 2.7041 no . .
H44 H48 2.9571 no . .
H44 H64 2.6619 no . .
H48 H68 2.4479 no . .
H52 H56 2.4424 no . .
H56 H68 3.3216 no . .
H60 H64 2.6112 no . .
H71A H72A 3.4304 no . .
H71A H72C 3.0348 no . .
H71A H79 2.7583 no . .
H71B H79 2.8111 no . .
H71C H72A 3.0337 no . .
H71C H72C 3.4305 no . .
H71C H74 3.0526 no . .
H71C H79 3.4024 no . .
H72A H74 2.8423 no . .
H72A H79 3.4841 no . .
H72B H74 3.5974 no . .
H72B H79 2.9539 no . .
H72C H79 2.8584 no . .
H74 H75 2.3244 no . .
H75 H76 2.3451 no . .
H76 H77 2.3394 no . .
H77 H78 2.3263 no . .
H78 H79 2.7637 no . .
Si2 H4 3.4518 no . .
Si2 H79 3.51(6) no . 2_766
F1 H30 3.3400 no . 2_576
F1 H31 3.3975 no . 2_576
F1 H34B 3.2148 no . 2_576
F1 H40 2.9021 no . 2_575
F2 H40 2.7559 no . 2_575
F2 H52 2.6071 no . 2_575
F3 H23B 2.7888 no . 1_564
F3 H23C 3.2654 no . 1_564
F3 H52 3.3794 no . 2_575
F4 H9 2.8582 no . 2_676
F4 H13A 3.1620 no . 2_676
F4 H29 3.0763 no . 2_576
F4 H76 3.4210 no . 1_465
F5 H35A 3.1034 no . 1_564
F5 H35B 2.5534 no . 1_564
F6 H29 3.1611 no . 2_576
F6 H35A 3.0770 no . 1_564
F6 H35B 3.4209 no . 1_564
F6 H37A 3.2057 no . 1_564
F6 H37B 2.9499 no . 1_564
F6 H38A 2.8726 no . 2_576
F6 H38B 3.4929 no . 2_576
F7 H14A 3.5385 no . 2_676
F7 H28 3.1538 no . 2_576
F7 H29 3.2928 no . 2_576
F7 H75 2.6469 no . 1_465
F8 H25B 3.3648 no . .
F8 H26A 2.4065 no . .
F8 H26C 3.4472 no . .
F8 H72A 3.1691 no . 2_666
F8 H74 3.1281 no . 2_666
F9 H25B 3.1415 no . 2_576
F9 H26A 3.3805 no . 2_576
F9 H74 3.3129 no . 2_666
F10 H23C 2.6201 no . 2_566
F10 H66 3.0977 no . 1_455
F10 H71A 3.4430 no . 2_666
F10 H71C 2.8378 no . 2_666
F11 H31 2.6186 no . 2_576
F11 H32 3.5725 no . 2_576
F12 H14C 3.3388 no . 2_576
F12 H15A 3.1977 no . 1_455
F12 H15B 2.9768 no . 1_455
F12 H66 3.4786 no . 1_455
F12 H71C 2.8730 no . 2_666
F13 H13A 3.4437 no . 2_666
F13 H13B 3.0417 no . 2_666
F13 H24A 3.5076 no . 2_666
F13 H24B 2.8115 no . 2_666
F13 H36A 3.5389 no . 2_666
F13 H77 3.0809 no . 1_455
F14 H23A 2.8235 no . 2_566
F14 H23B 3.3045 no . 2_566
F14 H34C 3.4058 no . 1_554
F14 H38B 2.7925 no . 2_566
F14 H38C 3.1270 no . 2_566
F14 H77 2.9650 no . 1_455
F15 H4 3.4381 no . 2_666
F15 H23A 3.1517 no . 2_566
F15 H24B 3.5633 no . 2_666
F15 H71A 2.8839 no . 2_666
F15 H72C 3.2650 no . 2_666
F15 H77 3.2211 no . 1_455
F15 H78 3.2047 no . 1_455
F16 H13C 3.3514 no . 1_554
F16 H31 2.6577 no . 1_554
F16 H32 3.4692 no . 1_554
F16 H33A 3.2525 no . 1_554
F16 H34B 3.1450 no . 1_554
F17 H9 3.3538 no . 1_554
F18 H13A 3.5712 no . 1_554
F18 H13C 2.9097 no . 1_554
F18 H35B 3.5682 no . 2_666
F18 H36B 2.7969 no . 2_666
F18 H36C 3.1004 no . 1_554
F19 H60 3.1280 no . 2_675
F20 H20 3.1349 no . 2_666
F20 H23B 3.1163 no . 2_666
F20 H23C 3.1756 no . 2_666
F20 H42 3.3130 no . 2_675
F21 H60 3.2601 no . 2_675
F21 H64 3.1029 no . 2_675
F22 H15C 3.1515 no . .
F23 H5 2.5299 no . 2_666
F23 H22A 2.9857 no . .
F23 H22B 3.1206 no . .
F23 H22C 2.8117 no . .
F23 H22C 3.2367 no . 2_666
F23 H72B 3.1960 no . 2_666
F24 H14A 3.0590 no . 2_676
F24 H14C 3.1588 no . 2_676
F24 H15C 2.9861 no . .
F24 H22A 3.0121 no . .
F24 H25B 3.5648 no . .
F24 H25C 2.8698 no . .
F24 H26C 3.0127 no . .
F24 H72B 3.5015 no . 2_666
F25 H9 3.5607 no . 1_554
F25 H31 3.0487 no . 1_554
F26 H9 3.5695 no . 1_554
F26 H13C 3.5691 no . 1_554
F26 H35B 3.5323 no . 2_666
F26 H36B 3.5385 no . 2_666
F27 H13C 2.9238 no . 1_554
F27 H31 3.4418 no . 1_554
F27 H33A 2.7638 no . 1_554
F27 H34B 2.8764 no . 1_554
F27 H34C 2.9937 no . 1_554
F27 H36C 2.9429 no . 1_554
C4 H71B 3.3785 no . 2_766
C4 H79 3.31(5) no . .
C5 H22C 3.5914 no . 2_666
C5 H72C 3.4509 no . .
C8 H76 3.4088 no . 2_766
C9 H76 3.5570 no . 2_766
C10 H75 3.5475 no . 2_766
C11 H75 3.2018 no . 2_766
C12 H75 3.3582 no . 2_766
C15 H14C 3.4595 no . 2_676
C19 H66 3.5497 no . 2_666
C20 H66 3.4116 no . 2_666
C22 H22C 3.0965 no . 2_666
C22 H72B 3.4796 no . 2_666
C25 H11 3.3867 no . 2_676
C26 H72B 3.2256 no . 2_666
C32 H50 3.5866 no . 2_576
C34 H38B 3.3356 no . 2_567
C34 H58 3.1872 no . 1_556
C36 H36B 3.4578 no . 2_667
C37 H34A 3.5566 no . 2_567
C38 H34A 3.4682 no . 2_567
C38 H37B 3.3650 no . 2_567
C38 H77 3.2547 no . 2_666
C39 H30 2.9176 no . 2_576
C40 H30 2.7967 no . 2_576
C41 H30 2.7460 no . 2_576
C42 H30 2.8040 no . 2_576
C43 H29 3.1012 no . 2_576
C43 H30 2.8876 no . 2_576
C44 H29 3.2449 no . 2_576
C44 H30 2.9313 no . 2_576
C45 H30 3.5960 no . 2_576
C45 H40 3.4341 no . 2_575
C45 H52 3.4822 no . 2_575
C46 H29 3.2054 no . 2_576
C47 H30 3.3844 no . 2_576
C47 H72A 3.1871 no . 2_666
C48 H30 3.5462 no . 2_576
C48 H72A 2.9435 no . 2_666
C49 H72A 2.8823 no . 2_666
C49 H74 3.4822 no . 2_666
C50 H72A 3.0727 no . 2_666
C50 H74 3.1197 no . 2_666
C51 H31 3.4076 no . 2_576
C51 H71C 3.3073 no . 2_666
C51 H72A 3.2758 no . 2_666
C52 H30 3.5014 no . 2_576
C52 H72A 3.3290 no . 2_666
C53 H72A 3.5725 no . 2_666
C53 H74 3.4589 no . 2_666
C54 H31 3.4858 no . 2_576
C54 H71C 3.1212 no . 2_666
C55 H24C 3.2816 no . 2_666
C56 H24B 3.3243 no . 2_666
C56 H24C 3.1915 no . 2_666
C56 H72C 3.5666 no . 2_666
C57 H24A 3.4439 no . 2_666
C57 H24B 3.0635 no . 2_666
C57 H24C 3.3648 no . 2_666
C58 H24A 3.2532 no . 2_666
C58 H24B 3.5256 no . 2_666
C58 H24C 3.5825 no . 2_666
C58 H34B 3.4314 no . 1_554
C58 H34C 3.2805 no . 1_554
C59 H24A 3.5434 no . 2_666
C60 H24C 3.4859 no . 2_666
C61 H23A 3.5959 no . 2_566
C61 H24B 3.2662 no . 2_666
C61 H77 3.3712 no . 1_455
C63 H24C 3.1817 no . 2_666
C64 H24C 3.3549 no . 2_666
C65 H14B 3.4458 no . 2_676
C65 H20 3.5819 no . 2_666
C65 H24C 3.4588 no . 2_666
C66 H14B 3.2854 no . 2_676
C66 H14C 3.5459 no . 2_676
C66 H20 3.4465 no . 2_666
C66 H24C 3.4225 no . 2_666
C67 H14A 3.4839 no . 2_676
C67 H14B 3.3852 no . 2_676
C67 H14C 3.4886 no . 2_676
C67 H24C 3.2155 no . 2_666
C68 H14A 3.5758 no . 2_676
C68 H24C 3.0737 no . 2_666
C70 H14C 3.5832 no . 2_676
C70 H22A 3.4863 no . .
C71 H78 3.5383 no . 2_766
C71 H79 3.11(5) no . 2_766
C72 H5 3.3803 no . .
C72 H22B 3.4632 no . 2_666
C72 H26C 3.4769 no . 2_666
C72 H56 3.4903 no . 2_666
C72 H68 3.0679 no . 2_666
C73 H3 2.9222 no . 2_766
C73 H26A 3.5431 no . 2_666
C73 H26B 3.2515 no . 2_666
C74 H3 2.9422 no . 2_766
C74 H15A 3.3179 no . 2_766
C74 H26A 3.2584 no . 2_666
C74 H26B 3.4937 no . 2_666
C75 H3 3.0069 no . 2_766
C75 H15A 3.5194 no . 2_766
C75 H26A 3.5680 no . 2_666
C75 H28 3.2531 no . 2_666
C76 H3 3.0263 no . 2_766
C76 H28 2.9809 no . 2_666
C77 H3 2.9995 no . 2_766
C77 H26B 3.4814 no . 2_666
C77 H28 3.4697 no . 2_666
C77 H38C 3.2093 no . 2_666
C78 H3 2.9431 no . 2_766
C78 H4 3.5097 no . 2_766
C78 H18 3.3277 no . 2_666
C78 H23A 3.5894 no . 2_666
C78 H26B 3.2277 no . 2_666
H3 C73 2.9222 no . 2_766
H3 C74 2.9422 no . 2_766
H3 C75 3.0069 no . 2_766
H3 C76 3.0263 no . 2_766
H3 C77 2.9995 no . 2_766
H3 C78 2.9431 no . 2_766
H3 H71B 3.3424 no . 2_766
H3 H74 3.4768 no . 2_766
H3 H75 3.5679 no . 2_766
H3 H76 3.5919 no . 2_766
H3 H77 3.5558 no . 2_766
H3 H78 3.4799 no . 2_766
H4 Si2 3.4518 no . .
H4 F15 3.4381 no . 2_666
H4 C78 3.5097 no . 2_766
H4 H71B 2.7501 no . 2_766
H4 H72C 3.1586 no . .
H4 H78 3.4199 no . 2_766
H4 H79 2.3874 no . .
H5 F23 2.5299 no . 2_666
H5 C72 3.3803 no . .
H5 H22B 3.2626 no . 2_666
H5 H22C 3.1828 no . 2_666
H5 H72B 3.1648 no . .
H5 H72C 2.7712 no . .
H9 F4 2.8582 no . 2_676
H9 F17 3.3538 no . 1_556
H9 F25 3.5607 no . 1_556
H9 F26 3.5695 no . 1_556
H11 C25 3.3867 no . 2_676
H11 H11 3.2604 no . 2_676
H11 H15B 3.2916 no . 2_676
H11 H25A 3.2657 no . 2_676
H11 H25B 2.9634 no . 2_676
H11 H25C 3.3790 no . 2_676
H11 H75 3.3894 no . 2_766
H13A F4 3.1620 no . 2_676
H13A F13 3.4437 no . 2_666
H13A F18 3.5712 no . 1_556
H13A H76 3.1555 no . 2_766
H13B F13 3.0417 no . 2_666
H13C F16 3.3514 no . 1_556
H13C F18 2.9097 no . 1_556
H13C F26 3.5691 no . 1_556
H13C F27 2.9238 no . 1_556
H14A F7 3.5385 no . 2_676
H14A F24 3.0590 no . 2_676
H14A C67 3.4839 no . 2_676
H14A C68 3.5758 no . 2_676
H14A H25B 3.4827 no . 2_676
H14A H48 3.1304 no . 2_676
H14B C65 3.4458 no . 2_676
H14B C66 3.2854 no . 2_676
H14B C67 3.3852 no . 2_676
H14B H44 3.3938 no . 2_676
H14C F12 3.3388 no . 2_576
H14C F24 3.1588 no . 2_676
H14C C15 3.4595 no . 2_676
H14C C66 3.5459 no . 2_676
H14C C67 3.4886 no . 2_676
H14C C70 3.5832 no . 2_676
H14C H15B 2.9251 no . 2_676
H14C H15C 3.0956 no . 2_676
H14C H66 3.5688 no . 2_676
H15A F12 3.1977 no . 1_655
H15A C74 3.3179 no . 2_766
H15A C75 3.5194 no . 2_766
H15A H71C 3.3991 no . 2_766
H15A H74 3.2512 no . 2_766
H15A H75 3.5953 no . 2_766
H15B F12 2.9768 no . 1_655
H15B H11 3.2916 no . 2_676
H15B H14C 2.9251 no . 2_676
H15C F22 3.1515 no . .
H15C F24 2.9861 no . .
H15C H14C 3.0956 no . 2_676
H18 C78 3.3277 no . 2_666
H18 H71A 3.5793 no . 1_455
H18 H71B 3.4549 no . 1_455
H18 H78 2.7534 no . 2_666
H18 H79 3.5354 no . 2_666
H20 F20 3.1349 no . 2_666
H20 C65 3.5819 no . 2_666
H20 C66 3.4465 no . 2_666
H20 H66 3.3855 no . 2_666
H22A F23 2.9857 no . .
H22A F24 3.0121 no . .
H22A C70 3.4863 no . .
H22A H22C 3.4340 no . 2_666
H22B F23 3.1206 no . .
H22B C72 3.4632 no . 2_666
H22B H5 3.2626 no . 2_666
H22B H22C 3.5849 no . 2_666
H22B H72B 2.6232 no . 2_666
H22C F23 2.8117 no . .
H22C F23 3.2367 no . 2_666
H22C C5 3.5914 no . 2_666
H22C C22 3.0965 no . 2_666
H22C H5 3.1828 no . 2_666
H22C H22A 3.4340 no . 2_666
H22C H22B 3.5849 no . 2_666
H22C H22C 2.0115 no . 2_666
H23A F14 2.8235 no . 2_566
H23A F15 3.1517 no . 2_566
H23A C61 3.5959 no . 2_566
H23A C78 3.5894 no . 2_666
H23A H71A 3.3339 no . 1_455
H23A H77 3.1314 no . 2_666
H23A H78 2.9480 no . 2_666
H23B F3 2.7888 no . 1_546
H23B F14 3.3045 no . 2_566
H23B F20 3.1163 no . 2_666
H23B H42 3.0726 no . 1_546
H23C F3 3.2654 no . 1_546
H23C F10 2.6201 no . 2_566
H23C F20 3.1756 no . 2_666
H23C H66 3.1193 no . 2_666
H23C H71A 3.1496 no . 1_455
H23C H71C 3.5968 no . 1_455
H24A F13 3.5076 no . 2_666
H24A C57 3.4439 no . 2_666
H24A C58 3.2532 no . 2_666
H24A C59 3.5434 no . 2_666
H24A H58 3.4444 no . 2_666
H24B F13 2.8115 no . 2_666
H24B F15 3.5633 no . 2_666
H24B C56 3.3243 no . 2_666
H24B C57 3.0635 no . 2_666
H24B C58 3.5256 no . 2_666
H24B C61 3.2662 no . 2_666
H24B H56 3.5141 no . 2_666
H24C C55 3.2816 no . 2_666
H24C C56 3.1915 no . 2_666
H24C C57 3.3648 no . 2_666
H24C C58 3.5825 no . 2_666
H24C C60 3.4859 no . 2_666
H24C C63 3.1817 no . 2_666
H24C C64 3.3549 no . 2_666
H24C C65 3.4588 no . 2_666
H24C C66 3.4225 no . 2_666
H24C C67 3.2155 no . 2_666
H24C C68 3.0737 no . 2_666
H24C H56 3.5526 no . 2_666
H24C H68 3.4616 no . 2_666
H25A H11 3.2657 no . 2_676
H25B F8 3.3648 no . .
H25B F9 3.1415 no . 2_576
H25B F24 3.5648 no . .
H25B H11 2.9634 no . 2_676
H25B H14A 3.4827 no . 2_676
H25C F24 2.8698 no . .
H25C H11 3.3790 no . 2_676
H26A F8 2.4065 no . .
H26A F9 3.3805 no . 2_576
H26A C73 3.5431 no . 2_666
H26A C74 3.2584 no . 2_666
H26A C75 3.5680 no . 2_666
H26A H72B 3.1957 no . 2_666
H26A H74 3.3750 no . 2_666
H26B C73 3.2515 no . 2_666
H26B C74 3.4937 no . 2_666
H26B C77 3.4814 no . 2_666
H26B C78 3.2277 no . 2_666
H26B H72B 3.4282 no . 2_666
H26B H78 3.5659 no . 2_666
H26C F8 3.4472 no . .
H26C F24 3.0127 no . .
H26C C72 3.4769 no . 2_666
H26C H72B 2.5830 no . 2_666
H28 F7 3.1538 no . 2_576
H28 C75 3.2531 no . 2_666
H28 C76 2.9809 no . 2_666
H28 C77 3.4697 no . 2_666
H28 H75 3.4579 no . 2_666
H28 H76 3.0184 no . 2_666
H29 F4 3.0763 no . 2_576
H29 F6 3.1611 no . 2_576
H29 F7 3.2928 no . 2_576
H29 C43 3.1012 no . 2_576
H29 C44 3.2449 no . 2_576
H29 C46 3.2054 no . 2_576
H29 H44 3.2953 no . 2_576
H29 H48 3.5822 no . 2_576
H29 H76 3.0992 no . 2_666
H30 F1 3.3400 no . 2_576
H30 C39 2.9176 no . 2_576
H30 C40 2.7967 no . 2_576
H30 C41 2.7460 no . 2_576
H30 C42 2.8040 no . 2_576
H30 C43 2.8876 no . 2_576
H30 C44 2.9313 no . 2_576
H30 C45 3.5960 no . 2_576
H30 C47 3.3844 no . 2_576
H30 C48 3.5462 no . 2_576
H30 C52 3.5014 no . 2_576
H30 H40 3.3429 no . 2_576
H30 H42 3.3494 no . 2_576
H30 H44 3.5322 no . 2_576
H31 F1 3.3975 no . 2_576
H31 F11 2.6186 no . 2_576
H31 F16 2.6577 no . 1_556
H31 F25 3.0487 no . 1_556
H31 F27 3.4418 no . 1_556
H31 C51 3.4076 no . 2_576
H31 C54 3.4858 no . 2_576
H32 F11 3.5725 no . 2_576
H32 F16 3.4692 no . 1_556
H33A F16 3.2525 no . 1_556
H33A F27 2.7638 no . 1_556
H34A C37 3.5566 no . 2_567
H34A C38 3.4682 no . 2_567
H34A H37A 3.4690 no . 2_567
H34A H37B 3.1448 no . 2_567
H34A H38B 2.6764 no . 2_567
H34A H42 3.3983 no . 2_576
H34B F1 3.2148 no . 2_576
H34B F16 3.1450 no . 1_556
H34B F27 2.8764 no . 1_556
H34B C58 3.4314 no . 1_556
H34B H42 3.4144 no . 2_576
H34B H58 3.0077 no . 1_556
H34C F14 3.4058 no . 1_556
H34C F27 2.9937 no . 1_556
H34C C58 3.2805 no . 1_556
H34C H38B 3.1388 no . 2_567
H34C H58 2.5009 no . 1_556
H35A F5 3.1034 no . 1_546
H35A F6 3.0770 no . 1_546
H35B F5 2.5534 no . 1_546
H35B F6 3.4209 no . 1_546
H35B F18 3.5682 no . 2_666
H35B F26 3.5323 no . 2_666
H36A F13 3.5389 no . 2_666
H36B F18 2.7969 no . 2_666
H36B F26 3.5385 no . 2_666
H36B C36 3.4578 no . 2_667
H36B H36B 2.9173 no . 2_667
H36B H36C 3.0874 no . 2_667
H36B H58 3.0996 no . 2_666
H36C F18 3.1004 no . 1_556
H36C F27 2.9429 no . 1_556
H36C H36B 3.0874 no . 2_667
H36C H58 3.5750 no . 1_556
H37A F6 3.2057 no . 1_546
H37A H34A 3.4690 no . 2_567
H37A H42 2.8194 no . 1_546
H37B F6 2.9499 no . 1_546
H37B C38 3.3650 no . 2_567
H37B H34A 3.1448 no . 2_567
H37B H37B 3.0280 no . 2_567
H37B H38A 3.1866 no . 2_567
H37B H38B 2.8904 no . 2_567
H38A F6 2.8726 no . 2_576
H38A H37B 3.1866 no . 2_567
H38A H77 3.4931 no . 2_666
H38B F6 3.4929 no . 2_576
H38B F14 2.7925 no . 2_566
H38B C34 3.3356 no . 2_567
H38B H34A 2.6764 no . 2_567
H38B H34C 3.1388 no . 2_567
H38B H37B 2.8904 no . 2_567
H38B H77 3.3153 no . 2_666
H38C F14 3.1270 no . 2_566
H38C C77 3.2093 no . 2_666
H38C H77 2.5175 no . 2_666
H40 F1 2.9021 no . 2_575
H40 F2 2.7559 no . 2_575
H40 C45 3.4341 no . 2_575
H40 H30 3.3429 no . 2_576
H42 F20 3.3130 no . 2_675
H42 H23B 3.0726 no . 1_564
H42 H30 3.3494 no . 2_576
H42 H34A 3.3983 no . 2_576
H42 H34B 3.4144 no . 2_576
H42 H37A 2.8194 no . 1_564
H44 H14B 3.3938 no . 2_676
H44 H29 3.2953 no . 2_576
H44 H30 3.5322 no . 2_576
H48 H14A 3.1304 no . 2_676
H48 H29 3.5822 no . 2_576
H48 H72A 3.3940 no . 2_666
H50 C32 3.5866 no . 2_576
H50 H72A 3.5773 no . 2_666
H50 H74 2.7761 no . 2_666
H52 F2 2.6071 no . 2_575
H52 F3 3.3794 no . 2_575
H52 C45 3.4822 no . 2_575
H56 C72 3.4903 no . 2_666
H56 H24B 3.5141 no . 2_666
H56 H24C 3.5526 no . 2_666
H56 H72A 3.3983 no . 2_666
H56 H72C 2.7287 no . 2_666
H58 C34 3.1872 no . 1_554
H58 H24A 3.4444 no . 2_666
H58 H34B 3.0077 no . 1_554
H58 H34C 2.5009 no . 1_554
H58 H36B 3.0996 no . 2_666
H58 H36C 3.5750 no . 1_554
H60 F19 3.1280 no . 2_675
H60 F21 3.2601 no . 2_675
H64 F21 3.1029 no . 2_675
H66 F10 3.0977 no . 1_655
H66 F12 3.4786 no . 1_655
H66 C19 3.5497 no . 2_666
H66 C20 3.4116 no . 2_666
H66 H14C 3.5688 no . 2_676
H66 H20 3.3855 no . 2_666
H66 H23C 3.1193 no . 2_666
H68 C72 3.0679 no . 2_666
H68 H24C 3.4616 no . 2_666
H68 H72A 2.8894 no . 2_666
H68 H72B 2.9476 no . 2_666
H68 H72C 2.8423 no . 2_666
H71A F10 3.4430 no . 2_666
H71A F15 2.8839 no . 2_666
H71A H18 3.5793 no . 1_655
H71A H23A 3.3339 no . 1_655
H71A H23C 3.1496 no . 1_655
H71A H78 2.8528 no . 2_766
H71A H79 3.2312 no . 2_766
H71B C4 3.3785 no . 2_766
H71B H3 3.3424 no . 2_766
H71B H4 2.7501 no . 2_766
H71B H18 3.4549 no . 1_655
H71B H78 3.4172 no . 2_766
H71B H79 2.4498 no . 2_766
H71C F10 2.8378 no . 2_666
H71C F12 2.8730 no . 2_666
H71C C51 3.3073 no . 2_666
H71C C54 3.1212 no . 2_666
H71C H15A 3.3991 no . 2_766
H71C H23C 3.5968 no . 1_655
H72A F8 3.1691 no . 2_666
H72A C47 3.1871 no . 2_666
H72A C48 2.9435 no . 2_666
H72A C49 2.8823 no . 2_666
H72A C50 3.0727 no . 2_666
H72A C51 3.2758 no . 2_666
H72A C52 3.3290 no . 2_666
H72A C53 3.5725 no . 2_666
H72A H48 3.3940 no . 2_666
H72A H50 3.5773 no . 2_666
H72A H56 3.3983 no . 2_666
H72A H68 2.8894 no . 2_666
H72B F23 3.1960 no . 2_666
H72B F24 3.5015 no . 2_666
H72B C22 3.4796 no . 2_666
H72B C26 3.2256 no . 2_666
H72B H5 3.1648 no . .
H72B H22B 2.6232 no . 2_666
H72B H26A 3.1957 no . 2_666
H72B H26B 3.4282 no . 2_666
H72B H26C 2.5830 no . 2_666
H72B H68 2.9476 no . 2_666
H72C F15 3.2650 no . 2_666
H72C C5 3.4509 no . .
H72C C56 3.5666 no . 2_666
H72C H4 3.1586 no . .
H72C H5 2.7712 no . .
H72C H56 2.7287 no . 2_666
H72C H68 2.8423 no . 2_666
H74 F8 3.1281 no . 2_666
H74 F9 3.3129 no . 2_666
H74 C49 3.4822 no . 2_666
H74 C50 3.1197 no . 2_666
H74 C53 3.4589 no . 2_666
H74 H3 3.4768 no . 2_766
H74 H15A 3.2512 no . 2_766
H74 H26A 3.3750 no . 2_666
H74 H50 2.7761 no . 2_666
H75 F7 2.6469 no . 1_645
H75 C10 3.5475 no . 2_766
H75 C11 3.2018 no . 2_766
H75 C12 3.3582 no . 2_766
H75 H3 3.5679 no . 2_766
H75 H11 3.3894 no . 2_766
H75 H15A 3.5953 no . 2_766
H75 H28 3.4579 no . 2_666
H76 F4 3.4210 no . 1_645
H76 C8 3.4088 no . 2_766
H76 C9 3.5570 no . 2_766
H76 H3 3.5919 no . 2_766
H76 H13A 3.1555 no . 2_766
H76 H28 3.0184 no . 2_666
H76 H29 3.0992 no . 2_666
H77 F13 3.0809 no . 1_655
H77 F14 2.9650 no . 1_655
H77 F15 3.2211 no . 1_655
H77 C38 3.2547 no . 2_666
H77 C61 3.3712 no . 1_655
H77 H3 3.5558 no . 2_766
H77 H23A 3.1314 no . 2_666
H77 H38A 3.4931 no . 2_666
H77 H38B 3.3153 no . 2_666
H77 H38C 2.5175 no . 2_666
H78 F15 3.2047 no . 1_655
H78 C71 3.5383 no . 2_766
H78 H3 3.4799 no . 2_766
H78 H4 3.4199 no . 2_766
H78 H18 2.7534 no . 2_666
H78 H23A 2.9480 no . 2_666
H78 H26B 3.5659 no . 2_666
H78 H71A 2.8528 no . 2_766
H78 H71B 3.4172 no . 2_766
H79 Si2 3.51(6) no . 2_766
H79 C4 3.31(5) no . .
H79 C71 3.11(5) no . 2_766
H79 H4 2.3874 no . .
H79 H18 3.5354 no . 2_666
H79 H71A 3.2312 no . 2_766
H79 H71B 2.4498 no . 2_766
H79 H79 2.82(9) no . 2_766
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_david02
_database_code_depnum_ccdc_archive 'CCDC 1055363'
_audit_update_record             
;
2015-03-21 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C66 H64 B F24 P Ru S Si'
_chemical_formula_moiety         'C66 H64 B F24 P Ru S Si'
_chemical_formula_weight         1516.19
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   13.560(3)
_cell_length_b                   27.705(4)
_cell_length_c                   18.609(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.006(3)
_cell_angle_gamma                90.0000
_cell_volume                     6838(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15660
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3080.00
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_T_max  0.992

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            56447
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             15660
_reflns_number_gt                8486
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0835
_refine_ls_wR_factor_ref         0.2803
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         15660
_refine_ls_number_parameters     860
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1272P)²+13.2981P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.360
_refine_diff_density_min         -0.960
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Si Si 0.0817 0.0704
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.91894(4) 0.397116(18) 0.85174(3) 0.04383(17) Uani 1.0 4 d . . .
S1 S 0.80048(11) 0.34521(5) 0.89082(9) 0.0432(4) Uani 1.0 4 d . . .
P1 P 0.80360(13) 0.45857(6) 0.81936(10) 0.0519(5) Uani 1.0 4 d . . .
Si1 Si 0.80948(17) 0.34618(7) 1.01272(11) 0.0574(5) Uani 1.0 4 d . . .
F1 F 0.8765(5) 0.1221(4) 0.5737(5) 0.183(5) Uani 1.0 4 d . . .
F2 F 0.8226(5) 0.1376(4) 0.6597(4) 0.165(4) Uani 1.0 4 d . . .
F3 F 0.8434(6) 0.1913(3) 0.5924(7) 0.223(6) Uani 1.0 4 d . . .
F4 F 1.2028(5) 0.27878(16) 0.7727(3) 0.0876(15) Uani 1.0 4 d . . .
F5 F 1.1364(4) 0.29066(16) 0.6612(3) 0.0915(16) Uani 1.0 4 d . . .
F6 F 1.2767(4) 0.25380(16) 0.6908(4) 0.0922(16) Uani 1.0 4 d . . .
F7 F 1.5332(7) 0.1662(2) 0.7605(5) 0.148(4) Uani 1.0 4 d . . .
F8 F 1.6301(4) 0.1083(4) 0.7965(4) 0.168(4) Uani 1.0 4 d . . .
F9 F 1.5095(4) 0.10083(18) 0.7077(3) 0.0863(15) Uani 1.0 4 d . . .
F10 F 1.5813(6) 0.0560(4) 1.0367(4) 0.159(4) Uani 1.0 4 d . . .
F11 F 1.4377(6) 0.0418(3) 1.0528(4) 0.127(3) Uani 1.0 4 d . . .
F12 F 1.4904(6) 0.1129(3) 1.0624(3) 0.126(3) Uani 1.0 4 d . . .
F13 F 1.1028(5) 0.01800(19) 0.5415(3) 0.0962(17) Uani 1.0 4 d . . .
F14 F 1.2383(5) -0.0182(3) 0.5628(3) 0.113(2) Uani 1.0 4 d . . .
F15 F 1.1021(7) -0.0573(2) 0.5477(3) 0.145(4) Uani 1.0 4 d . . .
F16 F 1.0798(7) -0.1041(2) 0.8469(5) 0.149(4) Uani 1.0 4 d . . .
F17 F 1.2278(7) -0.1018(3) 0.8760(5) 0.185(5) Uani 1.0 4 d . . .
F18 F 1.1589(8) -0.13947(19) 0.7813(4) 0.164(4) Uani 1.0 4 d . . .
F19 F 0.8975(4) -0.00042(16) 0.9278(3) 0.0772(13) Uani 1.0 4 d . . .
F20 F 0.8063(4) 0.0602(2) 0.8970(4) 0.1042(19) Uani 1.0 4 d . . .
F21 F 0.8663(6) 0.0457(3) 1.0098(4) 0.128(3) Uani 1.0 4 d . . .
F22 F 1.0582(7) 0.2173(3) 1.0187(5) 0.176(5) Uani 1.0 4 d . . .
F23 F 1.1213(8) 0.1732(3) 1.0988(3) 0.170(4) Uani 1.0 4 d . . .
F24 F 1.1991(7) 0.2003(4) 1.0306(7) 0.234(7) Uani 1.0 4 d . . .
C1 C 0.8453(5) 0.2858(3) 0.8722(4) 0.0444(14) Uani 1.0 4 d . . .
C2 C 0.9374(5) 0.2838(3) 0.8505(3) 0.0432(13) Uani 1.0 4 d . . .
C3 C 0.9775(5) 0.2393(3) 0.8372(4) 0.0522(16) Uani 1.0 4 d . . .
C4 C 0.9223(5) 0.1971(3) 0.8396(4) 0.0532(16) Uani 1.0 4 d . . .
C5 C 0.8280(6) 0.2000(3) 0.8560(4) 0.0519(15) Uani 1.0 4 d . . .
C6 C 0.7866(5) 0.2440(2) 0.8726(4) 0.0441(13) Uani 1.0 4 d . . .
C7 C 0.6835(5) 0.2426(2) 0.8896(4) 0.0438(13) Uani 1.0 4 d . . .
C8 C 0.6677(6) 0.2158(3) 0.9513(4) 0.0526(16) Uani 1.0 4 d . . .
C9 C 0.5707(6) 0.2139(3) 0.9652(5) 0.0633(19) Uani 1.0 4 d . . .
C10 C 0.4890(6) 0.2354(3) 0.9197(5) 0.066(2) Uani 1.0 4 d . . .
C11 C 0.5055(5) 0.2601(3) 0.8577(4) 0.0592(17) Uani 1.0 4 d . . .
C12 C 0.6011(5) 0.2636(3) 0.8418(4) 0.0497(15) Uani 1.0 4 d . . .
C13 C 0.7510(6) 0.1895(3) 1.0027(5) 0.069(2) Uani 1.0 4 d . . .
C14 C 0.3844(7) 0.2319(4) 0.9353(6) 0.092(3) Uani 1.0 4 d . . .
C15 C 0.6120(6) 0.2869(3) 0.7716(4) 0.0637(19) Uani 1.0 4 d . . .
C16 C 0.9863(5) 0.3287(3) 0.8327(4) 0.0480(14) Uani 1.0 4 d . . .
C17 C 0.9491(5) 0.3478(3) 0.7598(4) 0.0521(16) Uani 1.0 4 d . . .
C18 C 0.9768(6) 0.3950(3) 0.7461(4) 0.0591(18) Uani 1.0 4 d . . .
C19 C 1.0425(5) 0.4240(3) 0.7986(5) 0.0608(18) Uani 1.0 4 d . . .
C20 C 1.0839(5) 0.4018(3) 0.8664(5) 0.0570(17) Uani 1.0 4 d . . .
C21 C 1.0611(5) 0.3542(3) 0.8845(4) 0.0514(16) Uani 1.0 4 d . . .
C22 C 0.8835(6) 0.3183(3) 0.7011(4) 0.0653(19) Uani 1.0 4 d . . .
C23 C 1.0725(6) 0.4741(3) 0.7801(6) 0.077(3) Uani 1.0 4 d . . .
C24 C 1.1108(6) 0.3320(3) 0.9556(5) 0.066(2) Uani 1.0 4 d . . .
C25 C 0.9051(8) 0.3017(4) 1.0577(5) 0.092(3) Uani 1.0 4 d . . .
C26 C 0.8450(7) 0.4079(3) 1.0466(5) 0.070(2) Uani 1.0 4 d . . .
C27 C 0.6817(7) 0.3335(3) 1.0273(5) 0.075(3) Uani 1.0 4 d . . .
C28 C 0.5980(7) 0.3631(4) 0.9835(6) 0.095(3) Uani 1.0 4 d . . .
C29 C 0.6904(5) 0.4551(3) 0.8569(6) 0.081(3) Uani 1.0 4 d . . .
C30 C 0.6135(6) 0.4944(3) 0.8337(8) 0.117(5) Uani 1.0 4 d . . .
C31 C 0.7582(9) 0.4656(4) 0.7211(6) 0.101(4) Uani 1.0 4 d . . .
C32 C 0.6967(12) 0.4220(4) 0.6862(7) 0.167(8) Uani 1.0 4 d . . .
C33 C 0.8506(6) 0.5195(3) 0.8443(5) 0.0618(18) Uani 1.0 4 d . . .
C34 C 0.8734(7) 0.5301(3) 0.9257(5) 0.082(3) Uani 1.0 4 d . . .
C35 C 1.1330(5) 0.12853(19) 0.7539(3) 0.0404(13) Uani 1.0 4 d . . .
C36 C 1.0360(5) 0.1244(2) 0.7095(4) 0.0432(13) Uani 1.0 4 d . . .
C37 C 0.9886(5) 0.1611(2) 0.6647(4) 0.0439(13) Uani 1.0 4 d . . .
C38 C 1.0379(5) 0.2052(3) 0.6615(4) 0.0479(14) Uani 1.0 4 d . . .
C39 C 1.1336(5) 0.2105(2) 0.7056(4) 0.0441(14) Uani 1.0 4 d . . .
C40 C 1.1792(5) 0.1740(2) 0.7512(4) 0.0413(13) Uani 1.0 4 d . . .
C41 C 0.8847(6) 0.1543(3) 0.6214(5) 0.0591(17) Uani 1.0 4 d . . .
C42 C 1.1856(5) 0.2581(3) 0.7065(4) 0.0531(16) Uani 1.0 4 d . . .
C43 C 1.2997(5) 0.0899(2) 0.8433(4) 0.0450(14) Uani 1.0 4 d . . .
C44 C 1.3665(5) 0.1020(2) 0.7985(4) 0.0472(14) Uani 1.0 4 d . . .
C45 C 1.4702(5) 0.1040(3) 0.8245(5) 0.0580(18) Uani 1.0 4 d . . .
C46 C 1.5106(6) 0.0947(3) 0.8975(5) 0.0626(19) Uani 1.0 4 d . . .
C47 C 1.4472(6) 0.0817(3) 0.9430(4) 0.0614(19) Uani 1.0 4 d . . .
C48 C 1.3431(5) 0.0796(3) 0.9169(4) 0.0536(16) Uani 1.0 4 d . . .
C49 C 1.5350(6) 0.1195(4) 0.7733(5) 0.075(3) Uani 1.0 4 d . . .
C50 C 1.4883(7) 0.0727(4) 1.0233(5) 0.078(3) Uani 1.0 4 d . . .
C51 C 1.1631(4) 0.0328(2) 0.7692(4) 0.0416(13) Uani 1.0 4 d . . .
C52 C 1.1574(5) 0.0279(3) 0.6942(4) 0.0441(13) Uani 1.0 4 d . . .
C53 C 1.1532(5) -0.0167(2) 0.6599(4) 0.0435(13) Uani 1.0 4 d . . .
C54 C 1.1537(5) -0.0588(3) 0.6998(4) 0.0491(15) Uani 1.0 4 d . . .
C55 C 1.1591(5) -0.0560(3) 0.7738(4) 0.0493(15) Uani 1.0 4 d . . .
C56 C 1.1647(5) -0.0109(2) 0.8090(4) 0.0463(14) Uani 1.0 4 d . . .
C57 C 1.1473(6) -0.0194(3) 0.5793(4) 0.0584(17) Uani 1.0 4 d . . .
C58 C 1.1587(8) -0.1008(3) 0.8176(5) 0.070(3) Uani 1.0 4 d . . .
C59 C 1.1156(5) 0.0921(2) 0.8768(4) 0.0426(13) Uani 1.0 4 d . . .
C60 C 1.0317(5) 0.0653(3) 0.8851(4) 0.0459(14) Uani 1.0 4 d . . .
C61 C 0.9775(5) 0.0753(3) 0.9392(4) 0.0490(15) Uani 1.0 4 d . . .
C62 C 1.0069(5) 0.1124(3) 0.9874(4) 0.0480(15) Uani 1.0 4 d . . .
C63 C 1.0872(5) 0.1405(3) 0.9807(4) 0.0480(14) Uani 1.0 4 d . . .
C64 C 1.1413(5) 0.1305(2) 0.9268(4) 0.0441(13) Uani 1.0 4 d . . .
C65 C 0.8880(6) 0.0461(3) 0.9438(5) 0.0651(19) Uani 1.0 4 d . . .
C66 C 1.1168(6) 0.1818(3) 1.0306(4) 0.0569(17) Uani 1.0 4 d . . .
B1 B 1.1795(6) 0.0852(3) 0.8117(4) 0.0442(15) Uani 1.0 4 d . . .
H1 H 0.923(6) 0.425(3) 0.928(4) 0.07(3) Uiso 1.0 4 d . . .
H3 H 1.0428 0.2377 0.8264 0.0627 Uiso 1.0 4 calc R . .
H4 H 0.9494 0.1667 0.8301 0.0638 Uiso 1.0 4 calc R . .
H5 H 0.7897 0.1713 0.8560 0.0622 Uiso 1.0 4 calc R . .
H9 H 0.5604 0.1973 1.0077 0.0760 Uiso 1.0 4 calc R . .
H11 H 0.4500 0.2749 0.8257 0.0710 Uiso 1.0 4 calc R . .
H13A H 0.7347 0.1550 1.0029 0.0828 Uiso 1.0 4 calc R . .
H13B H 0.7578 0.2026 1.0524 0.0828 Uiso 1.0 4 calc R . .
H13C H 0.8145 0.1938 0.9862 0.0828 Uiso 1.0 4 calc R . .
H14A H 0.3396 0.2158 0.8941 0.1109 Uiso 1.0 4 calc R . .
H14B H 0.3588 0.2643 0.9416 0.1109 Uiso 1.0 4 calc R . .
H14C H 0.3868 0.2132 0.9803 0.1109 Uiso 1.0 4 calc R . .
H15A H 0.5881 0.3203 0.7706 0.0765 Uiso 1.0 4 calc R . .
H15B H 0.5720 0.2691 0.7301 0.0765 Uiso 1.0 4 calc R . .
H15C H 0.6831 0.2866 0.7681 0.0765 Uiso 1.0 4 calc R . .
H18 H 0.9503 0.4085 0.6991 0.0709 Uiso 1.0 4 calc R . .
H20 H 1.1296 0.4199 0.9019 0.0684 Uiso 1.0 4 calc R . .
H22A H 0.9164 0.3148 0.6592 0.0784 Uiso 1.0 4 calc R . .
H22B H 0.8183 0.3344 0.6851 0.0784 Uiso 1.0 4 calc R . .
H22C H 0.8729 0.2863 0.7207 0.0784 Uiso 1.0 4 calc R . .
H23A H 1.0202 0.4876 0.7409 0.0923 Uiso 1.0 4 calc R . .
H23B H 1.1365 0.4727 0.7636 0.0923 Uiso 1.0 4 calc R . .
H23C H 1.0803 0.4946 0.8238 0.0923 Uiso 1.0 4 calc R . .
H24A H 1.0610 0.3135 0.9756 0.0796 Uiso 1.0 4 calc R . .
H24B H 1.1394 0.3574 0.9904 0.0796 Uiso 1.0 4 calc R . .
H24C H 1.1648 0.3104 0.9476 0.0796 Uiso 1.0 4 calc R . .
H25A H 0.8862 0.2694 1.0381 0.1102 Uiso 1.0 4 calc R . .
H25B H 0.9083 0.3019 1.1108 0.1102 Uiso 1.0 4 calc R . .
H25C H 0.9712 0.3104 1.0481 0.1102 Uiso 1.0 4 calc R . .
H26A H 0.9159 0.4138 1.0455 0.0844 Uiso 1.0 4 calc R . .
H26B H 0.8353 0.4111 1.0971 0.0844 Uiso 1.0 4 calc R . .
H26C H 0.8026 0.4315 1.0152 0.0844 Uiso 1.0 4 calc R . .
H27A H 0.6666 0.2990 1.0158 0.0901 Uiso 1.0 4 calc R . .
H27B H 0.6819 0.3382 1.0800 0.0901 Uiso 1.0 4 calc R . .
H28A H 0.5946 0.3578 0.9310 0.1138 Uiso 1.0 4 calc R . .
H28B H 0.6107 0.3974 0.9950 0.1138 Uiso 1.0 4 calc R . .
H28C H 0.5339 0.3536 0.9959 0.1138 Uiso 1.0 4 calc R . .
H29A H 0.6575 0.4236 0.8426 0.0971 Uiso 1.0 4 calc R . .
H29B H 0.7107 0.4555 0.9112 0.0971 Uiso 1.0 4 calc R . .
H30A H 0.5895 0.4933 0.7803 0.1410 Uiso 1.0 4 calc R . .
H30B H 0.6445 0.5258 0.8479 0.1410 Uiso 1.0 4 calc R . .
H30C H 0.5566 0.4895 0.8579 0.1410 Uiso 1.0 4 calc R . .
H31A H 0.7158 0.4950 0.7119 0.1217 Uiso 1.0 4 calc R . .
H31B H 0.8166 0.4702 0.6975 0.1217 Uiso 1.0 4 calc R . .
H32A H 0.6381 0.4176 0.7087 0.2000 Uiso 1.0 4 calc R . .
H32B H 0.7389 0.3929 0.6942 0.2000 Uiso 1.0 4 calc R . .
H32C H 0.6739 0.4275 0.6333 0.2000 Uiso 1.0 4 calc R . .
H33A H 0.9128 0.5245 0.8253 0.0741 Uiso 1.0 4 calc R . .
H33B H 0.7999 0.5430 0.8194 0.0741 Uiso 1.0 4 calc R . .
H34A H 0.9240 0.5072 0.9511 0.0986 Uiso 1.0 4 calc R . .
H34B H 0.8115 0.5269 0.9448 0.0986 Uiso 1.0 4 calc R . .
H34C H 0.8994 0.5631 0.9341 0.0986 Uiso 1.0 4 calc R . .
H36 H 1.0010 0.0948 0.7103 0.0518 Uiso 1.0 4 calc R . .
H38 H 1.0072 0.2305 0.6304 0.0575 Uiso 1.0 4 calc R . .
H40 H 1.2435 0.1797 0.7818 0.0496 Uiso 1.0 4 calc R . .
H44 H 1.3402 0.1092 0.7482 0.0566 Uiso 1.0 4 calc R . .
H46 H 1.5812 0.0973 0.9161 0.0752 Uiso 1.0 4 calc R . .
H48 H 1.3007 0.0710 0.9496 0.0643 Uiso 1.0 4 calc R . .
H52 H 1.1562 0.0562 0.6652 0.0529 Uiso 1.0 4 calc R . .
H54 H 1.1504 -0.0893 0.6761 0.0589 Uiso 1.0 4 calc R . .
H56 H 1.1696 -0.0097 0.8606 0.0555 Uiso 1.0 4 calc R . .
H60 H 1.0106 0.0392 0.8525 0.0550 Uiso 1.0 4 calc R . .
H62 H 0.9715 0.1186 1.0255 0.0576 Uiso 1.0 4 calc R . .
H64 H 1.1976 0.1502 0.9235 0.0530 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 S1 2.3797(17) yes . .
Ru1 P1 2.3056(18) yes . .
Ru1 C16 2.164(7) yes . .
Ru1 C17 2.293(7) yes . .
Ru1 C18 2.264(8) yes . .
Ru1 C19 2.242(8) yes . .
Ru1 C20 2.200(7) yes . .
Ru1 C21 2.239(6) yes . .
S1 Si1 2.246(3) yes . .
S1 C1 1.814(7) yes . .
P1 C29 1.816(9) yes . .
P1 C31 1.814(10) yes . .
P1 C33 1.829(7) yes . .
Si1 C25 1.857(10) yes . .
Si1 C26 1.852(8) yes . .
Si1 C27 1.842(10) yes . .
F1 C41 1.249(13) yes . .
F2 C41 1.297(12) yes . .
F3 C41 1.237(11) yes . .
F4 C42 1.334(9) yes . .
F5 C42 1.318(8) yes . .
F6 C42 1.333(10) yes . .
F7 C49 1.315(12) yes . .
F8 C49 1.309(10) yes . .
F9 C49 1.305(11) yes . .
F10 C50 1.319(12) yes . .
F11 C50 1.290(13) yes . .
F12 C50 1.326(12) yes . .
F13 C57 1.326(9) yes . .
F14 C57 1.333(10) yes . .
F15 C57 1.292(10) yes . .
F16 C58 1.302(15) yes . .
F17 C58 1.279(12) yes . .
F18 C58 1.268(10) yes . .
F19 C65 1.334(9) yes . .
F20 C65 1.319(9) yes . .
F21 C65 1.320(11) yes . .
F22 C66 1.255(11) yes . .
F23 C66 1.280(10) yes . .
F24 C66 1.229(13) yes . .
C1 C2 1.391(9) yes . .
C1 C6 1.406(9) yes . .
C2 C3 1.390(10) yes . .
C2 C16 1.480(9) yes . .
C3 C4 1.394(10) yes . .
C4 C5 1.377(11) yes . .
C5 C6 1.403(9) yes . .
C6 C7 1.495(9) yes . .
C7 C8 1.421(10) yes . .
C7 C12 1.402(8) yes . .
C8 C9 1.393(11) yes . .
C8 C13 1.507(10) yes . .
C9 C10 1.382(11) yes . .
C10 C11 1.398(12) yes . .
C10 C14 1.509(13) yes . .
C11 C12 1.392(10) yes . .
C12 C15 1.491(11) yes . .
C16 C17 1.446(9) yes . .
C16 C21 1.432(9) yes . .
C17 C18 1.398(10) yes . .
C17 C22 1.499(10) yes . .
C18 C19 1.425(10) yes . .
C19 C20 1.411(11) yes . .
C19 C23 1.507(12) yes . .
C20 C21 1.409(10) yes . .
C21 C24 1.488(10) yes . .
C27 C28 1.498(13) yes . .
C29 C30 1.507(11) yes . .
C31 C32 1.536(15) yes . .
C33 C34 1.511(12) yes . .
C35 C36 1.404(8) yes . .
C35 C40 1.413(8) yes . .
C35 B1 1.647(9) yes . .
C36 C37 1.386(8) yes . .
C37 C38 1.399(9) yes . .
C37 C41 1.481(9) yes . .
C38 C39 1.390(9) yes . .
C39 C40 1.381(8) yes . .
C39 C42 1.494(9) yes . .
C43 C44 1.394(10) yes . .
C43 C48 1.401(9) yes . .
C43 B1 1.620(9) yes . .
C44 C45 1.390(9) yes . .
C45 C46 1.379(11) yes . .
C45 C49 1.488(13) yes . .
C46 C47 1.374(12) yes . .
C47 C48 1.396(10) yes . .
C47 C50 1.503(12) yes . .
C51 C52 1.388(9) yes . .
C51 C56 1.417(9) yes . .
C51 B1 1.647(9) yes . .
C52 C53 1.384(9) yes . .
C53 C54 1.383(9) yes . .
C53 C57 1.488(10) yes . .
C54 C55 1.365(10) yes . .
C55 C56 1.406(9) yes . .
C55 C58 1.484(10) yes . .
C59 C60 1.394(9) yes . .
C59 C64 1.408(8) yes . .
C59 B1 1.640(11) yes . .
C60 C61 1.392(10) yes . .
C61 C62 1.369(9) yes . .
C61 C65 1.475(11) yes . .
C62 C63 1.366(10) yes . .
C63 C64 1.390(10) yes . .
C63 C66 1.473(10) yes . .
Ru1 H1 1.60(8) no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C9 H9 0.950 no . .
C11 H11 0.950 no . .
C13 H13A 0.980 no . .
C13 H13B 0.980 no . .
C13 H13C 0.980 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C18 H18 0.950 no . .
C20 H20 0.950 no . .
C22 H22A 0.980 no . .
C22 H22B 0.980 no . .
C22 H22C 0.980 no . .
C23 H23A 0.980 no . .
C23 H23B 0.980 no . .
C23 H23C 0.980 no . .
C24 H24A 0.980 no . .
C24 H24B 0.980 no . .
C24 H24C 0.980 no . .
C25 H25A 0.980 no . .
C25 H25B 0.980 no . .
C25 H25C 0.980 no . .
C26 H26A 0.980 no . .
C26 H26B 0.980 no . .
C26 H26C 0.980 no . .
C27 H27A 0.990 no . .
C27 H27B 0.990 no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C28 H28C 0.980 no . .
C29 H29A 0.990 no . .
C29 H29B 0.990 no . .
C30 H30A 0.980 no . .
C30 H30B 0.980 no . .
C30 H30C 0.980 no . .
C31 H31A 0.990 no . .
C31 H31B 0.990 no . .
C32 H32A 0.980 no . .
C32 H32B 0.980 no . .
C32 H32C 0.980 no . .
C33 H33A 0.990 no . .
C33 H33B 0.990 no . .
C34 H34A 0.980 no . .
C34 H34B 0.980 no . .
C34 H34C 0.980 no . .
C36 H36 0.950 no . .
C38 H38 0.950 no . .
C40 H40 0.950 no . .
C44 H44 0.950 no . .
C46 H46 0.950 no . .
C48 H48 0.950 no . .
C52 H52 0.950 no . .
C54 H54 0.950 no . .
C56 H56 0.950 no . .
C60 H60 0.950 no . .
C62 H62 0.950 no . .
C64 H64 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
S1 Ru1 P1 93.54(7) yes . . .
S1 Ru1 C16 81.71(19) yes . . .
S1 Ru1 C17 96.00(19) yes . . .
S1 Ru1 C18 128.85(19) yes . . .
S1 Ru1 C19 161.6(2) yes . . .
S1 Ru1 C20 137.0(2) yes . . .
S1 Ru1 C21 101.19(18) yes . . .
P1 Ru1 C16 152.89(16) yes . . .
P1 Ru1 C17 117.50(17) yes . . .
P1 Ru1 C18 97.55(19) yes . . .
P1 Ru1 C19 99.67(19) yes . . .
P1 Ru1 C20 127.30(19) yes . . .
P1 Ru1 C21 164.16(18) yes . . .
C16 Ru1 C17 37.7(3) yes . . .
C16 Ru1 C18 66.4(3) yes . . .
C16 Ru1 C19 80.7(3) yes . . .
C16 Ru1 C20 67.6(3) yes . . .
C16 Ru1 C21 37.9(3) yes . . .
C17 Ru1 C18 35.7(3) yes . . .
C17 Ru1 C19 66.6(3) yes . . .
C17 Ru1 C20 78.1(3) yes . . .
C17 Ru1 C21 67.0(3) yes . . .
C18 Ru1 C19 36.9(3) yes . . .
C18 Ru1 C20 65.3(3) yes . . .
C18 Ru1 C21 77.7(3) yes . . .
C19 Ru1 C20 37.0(3) yes . . .
C19 Ru1 C21 67.4(3) yes . . .
C20 Ru1 C21 37.0(3) yes . . .
Ru1 S1 Si1 113.77(8) yes . . .
Ru1 S1 C1 102.5(3) yes . . .
Si1 S1 C1 104.7(2) yes . . .
Ru1 P1 C29 116.2(3) yes . . .
Ru1 P1 C31 114.4(4) yes . . .
Ru1 P1 C33 115.7(3) yes . . .
C29 P1 C31 104.9(5) yes . . .
C29 P1 C33 103.3(4) yes . . .
C31 P1 C33 100.6(4) yes . . .
S1 Si1 C25 109.5(4) yes . . .
S1 Si1 C26 108.1(3) yes . . .
S1 Si1 C27 106.9(3) yes . . .
C25 Si1 C26 110.6(4) yes . . .
C25 Si1 C27 113.4(5) yes . . .
C26 Si1 C27 108.2(4) yes . . .
S1 C1 C2 116.6(5) yes . . .
S1 C1 C6 122.2(5) yes . . .
C2 C1 C6 120.9(6) yes . . .
C1 C2 C3 119.6(6) yes . . .
C1 C2 C16 120.2(6) yes . . .
C3 C2 C16 119.7(6) yes . . .
C2 C3 C4 120.4(7) yes . . .
C3 C4 C5 119.1(7) yes . . .
C4 C5 C6 122.2(6) yes . . .
C1 C6 C5 117.4(6) yes . . .
C1 C6 C7 125.2(6) yes . . .
C5 C6 C7 117.4(6) yes . . .
C6 C7 C8 119.2(6) yes . . .
C6 C7 C12 120.9(6) yes . . .
C8 C7 C12 119.6(6) yes . . .
C7 C8 C9 118.5(6) yes . . .
C7 C8 C13 123.1(7) yes . . .
C9 C8 C13 118.4(7) yes . . .
C8 C9 C10 122.5(8) yes . . .
C9 C10 C11 118.1(8) yes . . .
C9 C10 C14 121.3(8) yes . . .
C11 C10 C14 120.5(7) yes . . .
C10 C11 C12 121.7(7) yes . . .
C7 C12 C11 119.5(7) yes . . .
C7 C12 C15 121.6(6) yes . . .
C11 C12 C15 118.9(6) yes . . .
Ru1 C16 C2 118.4(5) yes . . .
Ru1 C16 C17 76.0(4) yes . . .
Ru1 C16 C21 73.9(4) yes . . .
C2 C16 C17 115.6(5) yes . . .
C2 C16 C21 123.5(6) yes . . .
C17 C16 C21 120.8(6) yes . . .
Ru1 C17 C16 66.3(4) yes . . .
Ru1 C17 C18 71.0(5) yes . . .
Ru1 C17 C22 134.2(6) yes . . .
C16 C17 C18 117.2(6) yes . . .
C16 C17 C22 121.5(6) yes . . .
C18 C17 C22 121.3(6) yes . . .
Ru1 C18 C17 73.3(5) yes . . .
Ru1 C18 C19 70.7(5) yes . . .
C17 C18 C19 123.8(7) yes . . .
Ru1 C19 C18 72.4(5) yes . . .
Ru1 C19 C20 69.8(5) yes . . .
Ru1 C19 C23 132.0(6) yes . . .
C18 C19 C20 116.2(7) yes . . .
C18 C19 C23 121.6(7) yes . . .
C20 C19 C23 122.0(7) yes . . .
Ru1 C20 C19 73.1(4) yes . . .
Ru1 C20 C21 73.0(4) yes . . .
C19 C20 C21 123.7(6) yes . . .
Ru1 C21 C16 68.2(4) yes . . .
Ru1 C21 C20 70.0(4) yes . . .
Ru1 C21 C24 131.8(6) yes . . .
C16 C21 C20 117.4(6) yes . . .
C16 C21 C24 121.3(6) yes . . .
C20 C21 C24 121.2(6) yes . . .
Si1 C27 C28 116.4(7) yes . . .
P1 C29 C30 116.1(8) yes . . .
P1 C31 C32 112.5(8) yes . . .
P1 C33 C34 114.9(6) yes . . .
C36 C35 C40 114.9(5) yes . . .
C36 C35 B1 120.6(5) yes . . .
C40 C35 B1 124.0(5) yes . . .
C35 C36 C37 123.7(6) yes . . .
C36 C37 C38 119.9(6) yes . . .
C36 C37 C41 120.3(6) yes . . .
C38 C37 C41 119.8(6) yes . . .
C37 C38 C39 117.6(6) yes . . .
C38 C39 C40 121.9(6) yes . . .
C38 C39 C42 118.7(6) yes . . .
C40 C39 C42 119.2(5) yes . . .
C35 C40 C39 121.9(5) yes . . .
F1 C41 F2 99.3(8) yes . . .
F1 C41 F3 108.4(9) yes . . .
F1 C41 C37 114.3(7) yes . . .
F2 C41 F3 104.4(8) yes . . .
F2 C41 C37 113.6(7) yes . . .
F3 C41 C37 115.2(7) yes . . .
F4 C42 F5 105.4(6) yes . . .
F4 C42 F6 104.4(6) yes . . .
F4 C42 C39 112.5(6) yes . . .
F5 C42 F6 106.8(7) yes . . .
F5 C42 C39 115.0(6) yes . . .
F6 C42 C39 112.0(6) yes . . .
C44 C43 C48 116.1(6) yes . . .
C44 C43 B1 122.1(6) yes . . .
C48 C43 B1 121.7(6) yes . . .
C43 C44 C45 122.5(6) yes . . .
C44 C45 C46 120.1(8) yes . . .
C44 C45 C49 118.5(7) yes . . .
C46 C45 C49 121.2(7) yes . . .
C45 C46 C47 119.0(7) yes . . .
C46 C47 C48 120.9(7) yes . . .
C46 C47 C50 120.4(7) yes . . .
C48 C47 C50 118.5(8) yes . . .
C43 C48 C47 121.3(7) yes . . .
F7 C49 F8 105.9(8) yes . . .
F7 C49 F9 103.3(8) yes . . .
F7 C49 C45 114.1(8) yes . . .
F8 C49 F9 105.4(8) yes . . .
F8 C49 C45 113.1(8) yes . . .
F9 C49 C45 114.0(7) yes . . .
F10 C50 F11 104.9(8) yes . . .
F10 C50 F12 106.3(8) yes . . .
F10 C50 C47 112.8(8) yes . . .
F11 C50 F12 106.0(9) yes . . .
F11 C50 C47 114.5(8) yes . . .
F12 C50 C47 111.7(8) yes . . .
C52 C51 C56 115.6(6) yes . . .
C52 C51 B1 123.0(6) yes . . .
C56 C51 B1 121.1(6) yes . . .
C51 C52 C53 122.6(6) yes . . .
C52 C53 C54 120.7(6) yes . . .
C52 C53 C57 119.9(6) yes . . .
C54 C53 C57 119.4(6) yes . . .
C53 C54 C55 119.2(6) yes . . .
C54 C55 C56 120.4(6) yes . . .
C54 C55 C58 120.1(6) yes . . .
C56 C55 C58 119.5(6) yes . . .
C51 C56 C55 121.5(6) yes . . .
F13 C57 F14 101.4(7) yes . . .
F13 C57 F15 105.8(6) yes . . .
F13 C57 C53 114.7(7) yes . . .
F14 C57 F15 106.8(8) yes . . .
F14 C57 C53 111.9(6) yes . . .
F15 C57 C53 115.0(7) yes . . .
F16 C58 F17 99.4(9) yes . . .
F16 C58 F18 104.9(9) yes . . .
F16 C58 C55 112.8(7) yes . . .
F17 C58 F18 110.6(8) yes . . .
F17 C58 C55 113.5(7) yes . . .
F18 C58 C55 114.4(8) yes . . .
C60 C59 C64 115.1(6) yes . . .
C60 C59 B1 126.1(6) yes . . .
C64 C59 B1 118.7(6) yes . . .
C59 C60 C61 122.8(6) yes . . .
C60 C61 C62 119.8(6) yes . . .
C60 C61 C65 119.9(6) yes . . .
C62 C61 C65 120.3(7) yes . . .
C61 C62 C63 119.9(7) yes . . .
C62 C63 C64 120.2(6) yes . . .
C62 C63 C66 120.2(7) yes . . .
C64 C63 C66 119.6(6) yes . . .
C59 C64 C63 122.2(6) yes . . .
F19 C65 F20 104.2(6) yes . . .
F19 C65 F21 104.5(7) yes . . .
F19 C65 C61 113.5(7) yes . . .
F20 C65 F21 107.3(8) yes . . .
F20 C65 C61 112.7(7) yes . . .
F21 C65 C61 113.8(7) yes . . .
F22 C66 F23 102.7(8) yes . . .
F22 C66 F24 102.3(8) yes . . .
F22 C66 C63 114.7(7) yes . . .
F23 C66 F24 102.8(9) yes . . .
F23 C66 C63 115.5(7) yes . . .
F24 C66 C63 116.9(9) yes . . .
C35 B1 C43 113.5(6) yes . . .
C35 B1 C51 109.5(5) yes . . .
C35 B1 C59 102.1(5) yes . . .
C43 B1 C51 105.7(5) yes . . .
C43 B1 C59 111.6(5) yes . . .
C51 B1 C59 114.8(6) yes . . .
S1 Ru1 H1 86(3) no . . .
P1 Ru1 H1 77(3) no . . .
C16 Ru1 H1 129(3) no . . .
C17 Ru1 H1 165(3) no . . .
C18 Ru1 H1 145(3) no . . .
C19 Ru1 H1 110(3) no . . .
C20 Ru1 H1 91(3) no . . .
C21 Ru1 H1 98(3) no . . .
C2 C3 H3 119.783 no . . .
C4 C3 H3 119.789 no . . .
C3 C4 H4 120.422 no . . .
C5 C4 H4 120.436 no . . .
C4 C5 H5 118.915 no . . .
C6 C5 H5 118.919 no . . .
C8 C9 H9 118.741 no . . .
C10 C9 H9 118.733 no . . .
C10 C11 H11 119.174 no . . .
C12 C11 H11 119.171 no . . .
C8 C13 H13A 109.473 no . . .
C8 C13 H13B 109.469 no . . .
C8 C13 H13C 109.468 no . . .
H13A C13 H13B 109.473 no . . .
H13A C13 H13C 109.468 no . . .
H13B C13 H13C 109.477 no . . .
C10 C14 H14A 109.474 no . . .
C10 C14 H14B 109.458 no . . .
C10 C14 H14C 109.474 no . . .
H14A C14 H14B 109.475 no . . .
H14A C14 H14C 109.476 no . . .
H14B C14 H14C 109.471 no . . .
C12 C15 H15A 109.472 no . . .
C12 C15 H15B 109.463 no . . .
C12 C15 H15C 109.467 no . . .
H15A C15 H15B 109.468 no . . .
H15A C15 H15C 109.481 no . . .
H15B C15 H15C 109.476 no . . .
Ru1 C18 H18 130.981 no . . .
C17 C18 H18 118.087 no . . .
C19 C18 H18 118.097 no . . .
Ru1 C20 H20 128.128 no . . .
C19 C20 H20 118.157 no . . .
C21 C20 H20 118.163 no . . .
C17 C22 H22A 109.473 no . . .
C17 C22 H22B 109.463 no . . .
C17 C22 H22C 109.476 no . . .
H22A C22 H22B 109.464 no . . .
H22A C22 H22C 109.475 no . . .
H22B C22 H22C 109.476 no . . .
C19 C23 H23A 109.477 no . . .
C19 C23 H23B 109.482 no . . .
C19 C23 H23C 109.466 no . . .
H23A C23 H23B 109.477 no . . .
H23A C23 H23C 109.460 no . . .
H23B C23 H23C 109.466 no . . .
C21 C24 H24A 109.475 no . . .
C21 C24 H24B 109.466 no . . .
C21 C24 H24C 109.470 no . . .
H24A C24 H24B 109.467 no . . .
H24A C24 H24C 109.474 no . . .
H24B C24 H24C 109.476 no . . .
Si1 C25 H25A 109.479 no . . .
Si1 C25 H25B 109.477 no . . .
Si1 C25 H25C 109.473 no . . .
H25A C25 H25B 109.464 no . . .
H25A C25 H25C 109.468 no . . .
H25B C25 H25C 109.468 no . . .
Si1 C26 H26A 109.476 no . . .
Si1 C26 H26B 109.486 no . . .
Si1 C26 H26C 109.478 no . . .
H26A C26 H26B 109.468 no . . .
H26A C26 H26C 109.460 no . . .
H26B C26 H26C 109.459 no . . .
Si1 C27 H27A 108.194 no . . .
Si1 C27 H27B 108.186 no . . .
C28 C27 H27A 108.189 no . . .
C28 C27 H27B 108.200 no . . .
H27A C27 H27B 107.345 no . . .
C27 C28 H28A 109.474 no . . .
C27 C28 H28B 109.476 no . . .
C27 C28 H28C 109.480 no . . .
H28A C28 H28B 109.467 no . . .
H28A C28 H28C 109.476 no . . .
H28B C28 H28C 109.456 no . . .
P1 C29 H29A 108.260 no . . .
P1 C29 H29B 108.247 no . . .
C30 C29 H29A 108.249 no . . .
C30 C29 H29B 108.248 no . . .
H29A C29 H29B 107.376 no . . .
C29 C30 H30A 109.467 no . . .
C29 C30 H30B 109.477 no . . .
C29 C30 H30C 109.460 no . . .
H30A C30 H30B 109.488 no . . .
H30A C30 H30C 109.465 no . . .
H30B C30 H30C 109.470 no . . .
P1 C31 H31A 109.099 no . . .
P1 C31 H31B 109.098 no . . .
C32 C31 H31A 109.109 no . . .
C32 C31 H31B 109.096 no . . .
H31A C31 H31B 107.851 no . . .
C31 C32 H32A 109.477 no . . .
C31 C32 H32B 109.473 no . . .
C31 C32 H32C 109.461 no . . .
H32A C32 H32B 109.473 no . . .
H32A C32 H32C 109.472 no . . .
H32B C32 H32C 109.472 no . . .
P1 C33 H33A 108.535 no . . .
P1 C33 H33B 108.539 no . . .
C34 C33 H33A 108.540 no . . .
C34 C33 H33B 108.535 no . . .
H33A C33 H33B 107.521 no . . .
C33 C34 H34A 109.478 no . . .
C33 C34 H34B 109.476 no . . .
C33 C34 H34C 109.472 no . . .
H34A C34 H34B 109.477 no . . .
H34A C34 H34C 109.470 no . . .
H34B C34 H34C 109.455 no . . .
C35 C36 H36 118.161 no . . .
C37 C36 H36 118.162 no . . .
C37 C38 H38 121.204 no . . .
C39 C38 H38 121.192 no . . .
C35 C40 H40 119.061 no . . .
C39 C40 H40 119.055 no . . .
C43 C44 H44 118.742 no . . .
C45 C44 H44 118.758 no . . .
C45 C46 H46 120.521 no . . .
C47 C46 H46 120.511 no . . .
C43 C48 H48 119.328 no . . .
C47 C48 H48 119.325 no . . .
C51 C52 H52 118.690 no . . .
C53 C52 H52 118.702 no . . .
C53 C54 H54 120.428 no . . .
C55 C54 H54 120.410 no . . .
C51 C56 H56 119.247 no . . .
C55 C56 H56 119.228 no . . .
C59 C60 H60 118.590 no . . .
C61 C60 H60 118.589 no . . .
C61 C62 H62 120.069 no . . .
C63 C62 H62 120.053 no . . .
C59 C64 H64 118.895 no . . .
C63 C64 H64 118.896 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
S1 Ru1 P1 C29 17.24(10) no . . . .
S1 Ru1 P1 C31 -105.23(9) no . . . .
S1 Ru1 P1 C33 138.62(10) no . . . .
P1 Ru1 S1 Si1 -97.65(8) no . . . .
P1 Ru1 S1 C1 149.92(7) no . . . .
S1 Ru1 C16 C2 -0.6(4) no . . . .
S1 Ru1 C16 C17 111.2(3) no . . . .
S1 Ru1 C16 C21 -120.4(3) no . . . .
C16 Ru1 S1 Si1 109.19(17) no . . . .
C16 Ru1 S1 C1 -3.24(17) no . . . .
S1 Ru1 C17 C16 -68.1(3) no . . . .
S1 Ru1 C17 C18 159.1(2) no . . . .
S1 Ru1 C17 C22 43.5(6) no . . . .
C17 Ru1 S1 Si1 144.21(17) no . . . .
C17 Ru1 S1 C1 31.78(17) no . . . .
S1 Ru1 C18 C17 -27.1(4) no . . . .
S1 Ru1 C18 C19 -163.17(13) no . . . .
C18 Ru1 S1 Si1 159.7(3) no . . . .
C18 Ru1 S1 C1 47.3(3) no . . . .
S1 Ru1 C20 C19 152.82(14) no . . . .
S1 Ru1 C20 C21 18.5(5) no . . . .
C20 Ru1 S1 Si1 65.3(3) no . . . .
C20 Ru1 S1 C1 -47.1(3) no . . . .
S1 Ru1 C21 C16 60.4(3) no . . . .
S1 Ru1 C21 C20 -167.3(2) no . . . .
S1 Ru1 C21 C24 -52.8(5) no . . . .
C21 Ru1 S1 Si1 76.51(19) no . . . .
C21 Ru1 S1 C1 -35.92(19) no . . . .
P1 Ru1 C16 C2 -82.1(6) no . . . .
P1 Ru1 C16 C17 29.7(6) no . . . .
P1 Ru1 C16 C21 158.1(2) no . . . .
C16 Ru1 P1 C29 95.9(5) no . . . .
C16 Ru1 P1 C31 -26.5(5) no . . . .
C16 Ru1 P1 C33 -142.7(4) no . . . .
P1 Ru1 C17 C16 -165.28(15) no . . . .
P1 Ru1 C17 C18 62.0(3) no . . . .
P1 Ru1 C17 C22 -53.6(6) no . . . .
C17 Ru1 P1 C29 115.9(3) no . . . .
C17 Ru1 P1 C31 -6.6(3) no . . . .
C17 Ru1 P1 C33 -122.7(3) no . . . .
P1 Ru1 C18 C17 -127.8(3) no . . . .
P1 Ru1 C18 C19 96.1(3) no . . . .
C18 Ru1 P1 C29 147.2(2) no . . . .
C18 Ru1 P1 C31 24.7(2) no . . . .
C18 Ru1 P1 C33 -91.4(2) no . . . .
P1 Ru1 C19 C18 -89.7(3) no . . . .
P1 Ru1 C19 C20 142.6(3) no . . . .
P1 Ru1 C19 C23 27.2(6) no . . . .
C19 Ru1 P1 C29 -175.5(2) no . . . .
C19 Ru1 P1 C31 62.0(2) no . . . .
C19 Ru1 P1 C33 -54.2(3) no . . . .
P1 Ru1 C20 C19 -48.8(4) no . . . .
P1 Ru1 C20 C21 176.89(14) no . . . .
C20 Ru1 P1 C29 -148.2(3) no . . . .
C20 Ru1 P1 C31 89.3(3) no . . . .
C20 Ru1 P1 C33 -26.8(3) no . . . .
C16 Ru1 C17 C16 0.0(3) no . . . .
C16 Ru1 C17 C18 -132.8(5) no . . . .
C16 Ru1 C17 C22 111.6(7) no . . . .
C17 Ru1 C16 C2 -111.8(6) no . . . .
C17 Ru1 C16 C17 0.0(3) no . . . .
C17 Ru1 C16 C21 128.4(5) no . . . .
C16 Ru1 C18 C17 29.3(3) no . . . .
C16 Ru1 C18 C19 -106.8(4) no . . . .
C18 Ru1 C16 C2 -139.6(5) no . . . .
C18 Ru1 C16 C17 -27.9(3) no . . . .
C18 Ru1 C16 C21 100.5(4) no . . . .
C16 Ru1 C19 C18 62.8(3) no . . . .
C16 Ru1 C19 C20 -64.9(3) no . . . .
C16 Ru1 C19 C23 179.7(6) no . . . .
C19 Ru1 C16 C2 -175.2(4) no . . . .
C19 Ru1 C16 C17 -63.5(3) no . . . .
C19 Ru1 C16 C21 64.9(3) no . . . .
C16 Ru1 C20 C19 104.9(4) no . . . .
C16 Ru1 C20 C21 -29.4(3) no . . . .
C20 Ru1 C16 C2 148.6(5) no . . . .
C20 Ru1 C16 C17 -99.6(4) no . . . .
C20 Ru1 C16 C21 28.8(3) no . . . .
C16 Ru1 C21 C16 0.0(3) no . . . .
C16 Ru1 C21 C20 132.3(6) no . . . .
C16 Ru1 C21 C24 -113.2(7) no . . . .
C21 Ru1 C16 C2 119.8(6) no . . . .
C21 Ru1 C16 C17 -128.4(5) no . . . .
C21 Ru1 C16 C21 0.0(3) no . . . .
C17 Ru1 C18 C17 0.0(3) no . . . .
C17 Ru1 C18 C19 -136.1(6) no . . . .
C18 Ru1 C17 C16 132.8(5) no . . . .
C18 Ru1 C17 C18 0.0(3) no . . . .
C18 Ru1 C17 C22 -115.6(7) no . . . .
C17 Ru1 C19 C18 26.2(3) no . . . .
C17 Ru1 C19 C20 -101.5(4) no . . . .
C17 Ru1 C19 C23 143.1(6) no . . . .
C19 Ru1 C17 C16 105.8(4) no . . . .
C19 Ru1 C17 C18 -27.0(3) no . . . .
C19 Ru1 C17 C22 -142.5(6) no . . . .
C17 Ru1 C20 C19 66.8(3) no . . . .
C17 Ru1 C20 C21 -67.5(3) no . . . .
C20 Ru1 C17 C16 68.7(3) no . . . .
C20 Ru1 C17 C18 -64.1(3) no . . . .
C20 Ru1 C17 C22 -179.7(6) no . . . .
C17 Ru1 C21 C16 -31.4(3) no . . . .
C17 Ru1 C21 C20 100.9(4) no . . . .
C17 Ru1 C21 C24 -144.6(6) no . . . .
C21 Ru1 C17 C16 31.5(3) no . . . .
C21 Ru1 C17 C18 -101.2(4) no . . . .
C21 Ru1 C17 C22 143.2(6) no . . . .
C18 Ru1 C19 C18 0.0(3) no . . . .
C18 Ru1 C19 C20 -127.7(6) no . . . .
C18 Ru1 C19 C23 116.9(7) no . . . .
C19 Ru1 C18 C17 136.1(6) no . . . .
C19 Ru1 C18 C19 0.0(3) no . . . .
C18 Ru1 C20 C19 31.5(3) no . . . .
C18 Ru1 C20 C21 -102.8(4) no . . . .
C20 Ru1 C18 C17 104.4(4) no . . . .
C20 Ru1 C18 C19 -31.7(3) no . . . .
C18 Ru1 C21 C16 -67.3(3) no . . . .
C18 Ru1 C21 C20 65.1(3) no . . . .
C18 Ru1 C21 C24 179.5(6) no . . . .
C21 Ru1 C18 C17 67.5(3) no . . . .
C21 Ru1 C18 C19 -68.6(3) no . . . .
C19 Ru1 C20 C19 0.0(4) no . . . .
C19 Ru1 C20 C21 -134.3(6) no . . . .
C20 Ru1 C19 C18 127.7(6) no . . . .
C20 Ru1 C19 C20 0.0(4) no . . . .
C20 Ru1 C19 C23 -115.4(8) no . . . .
C19 Ru1 C21 C16 -104.5(4) no . . . .
C19 Ru1 C21 C20 27.8(3) no . . . .
C19 Ru1 C21 C24 142.3(6) no . . . .
C21 Ru1 C19 C18 99.9(4) no . . . .
C21 Ru1 C19 C20 -27.8(3) no . . . .
C21 Ru1 C19 C23 -143.2(6) no . . . .
C20 Ru1 C21 C16 -132.3(6) no . . . .
C20 Ru1 C21 C20 0.0(4) no . . . .
C20 Ru1 C21 C24 114.5(7) no . . . .
C21 Ru1 C20 C19 134.3(6) no . . . .
C21 Ru1 C20 C21 0.0(3) no . . . .
Ru1 S1 Si1 C25 -86.79(11) no . . . .
Ru1 S1 Si1 C26 33.73(13) no . . . .
Ru1 S1 Si1 C27 150.03(8) no . . . .
Ru1 S1 C1 C2 7.5(4) no . . . .
Ru1 S1 C1 C6 -166.6(4) no . . . .
Si1 S1 C1 C2 -111.5(4) no . . . .
Si1 S1 C1 C6 74.4(4) no . . . .
C1 S1 Si1 C25 24.3(3) no . . . .
C1 S1 Si1 C26 144.8(3) no . . . .
C1 S1 Si1 C27 -98.9(3) no . . . .
Ru1 P1 C29 C30 -178.1(4) no . . . .
Ru1 P1 C31 C32 65.5(8) no . . . .
Ru1 P1 C33 C34 -69.4(6) no . . . .
C29 P1 C31 C32 -63.0(7) no . . . .
C31 P1 C29 C30 -50.7(7) no . . . .
C29 P1 C33 C34 58.7(6) no . . . .
C33 P1 C29 C30 54.2(7) no . . . .
C31 P1 C33 C34 166.9(6) no . . . .
C33 P1 C31 C32 -169.9(6) no . . . .
S1 Si1 C27 C28 -50.3(6) no . . . .
C25 Si1 C27 C28 -171.0(5) no . . . .
C26 Si1 C27 C28 66.0(6) no . . . .
S1 C1 C2 C3 178.3(4) no . . . .
S1 C1 C2 C16 -9.3(7) no . . . .
S1 C1 C6 C5 178.7(4) no . . . .
S1 C1 C6 C7 -1.5(8) no . . . .
C2 C1 C6 C5 4.9(8) no . . . .
C2 C1 C6 C7 -175.3(5) no . . . .
C6 C1 C2 C3 -7.5(8) no . . . .
C6 C1 C2 C16 164.9(5) no . . . .
C1 C2 C3 C4 5.3(8) no . . . .
C1 C2 C16 Ru1 6.0(7) no . . . .
C1 C2 C16 C17 -81.3(7) no . . . .
C1 C2 C16 C21 94.8(7) no . . . .
C3 C2 C16 Ru1 178.4(5) no . . . .
C3 C2 C16 C17 91.1(7) no . . . .
C3 C2 C16 C21 -92.8(7) no . . . .
C16 C2 C3 C4 -167.2(5) no . . . .
C2 C3 C4 C5 -0.6(9) no . . . .
C3 C4 C5 C6 -2.0(9) no . . . .
C4 C5 C6 C1 -0.1(9) no . . . .
C4 C5 C6 C7 -179.9(5) no . . . .
C1 C6 C7 C8 -118.1(6) no . . . .
C1 C6 C7 C12 68.0(8) no . . . .
C5 C6 C7 C8 61.7(7) no . . . .
C5 C6 C7 C12 -112.2(6) no . . . .
C6 C7 C8 C9 -178.4(5) no . . . .
C6 C7 C8 C13 2.2(9) no . . . .
C6 C7 C12 C11 177.5(5) no . . . .
C6 C7 C12 C15 1.5(9) no . . . .
C8 C7 C12 C11 3.6(9) no . . . .
C8 C7 C12 C15 -172.4(5) no . . . .
C12 C7 C8 C9 -4.5(9) no . . . .
C12 C7 C8 C13 176.1(5) no . . . .
C7 C8 C9 C10 2.9(10) no . . . .
C13 C8 C9 C10 -177.7(6) no . . . .
C8 C9 C10 C11 -0.5(11) no . . . .
C8 C9 C10 C14 178.5(6) no . . . .
C9 C10 C11 C12 -0.5(11) no . . . .
C14 C10 C11 C12 -179.5(7) no . . . .
C10 C11 C12 C7 -1.1(10) no . . . .
C10 C11 C12 C15 175.0(6) no . . . .
Ru1 C16 C17 Ru1 0.000(15) no . . . .
Ru1 C16 C17 C18 51.3(5) no . . . .
Ru1 C16 C17 C22 -128.7(6) no . . . .
Ru1 C16 C21 Ru1 0.000(17) no . . . .
Ru1 C16 C21 C20 -51.5(5) no . . . .
Ru1 C16 C21 C24 126.7(6) no . . . .
C2 C16 C17 Ru1 115.1(6) no . . . .
C2 C16 C17 C18 166.4(6) no . . . .
C2 C16 C17 C22 -13.6(9) no . . . .
C2 C16 C21 Ru1 -113.7(7) no . . . .
C2 C16 C21 C20 -165.2(6) no . . . .
C2 C16 C21 C24 13.0(10) no . . . .
C17 C16 C21 Ru1 62.2(6) no . . . .
C17 C16 C21 C20 10.7(10) no . . . .
C17 C16 C21 C24 -171.1(6) no . . . .
C21 C16 C17 Ru1 -61.2(6) no . . . .
C21 C16 C17 C18 -9.9(10) no . . . .
C21 C16 C17 C22 170.2(6) no . . . .
Ru1 C17 C18 Ru1 0.000(14) no . . . .
Ru1 C17 C18 C19 52.0(6) no . . . .
C16 C17 C18 Ru1 -49.1(6) no . . . .
C16 C17 C18 C19 2.9(11) no . . . .
C22 C17 C18 Ru1 130.9(7) no . . . .
C22 C17 C18 C19 -177.2(7) no . . . .
Ru1 C18 C19 Ru1 0.000(14) no . . . .
Ru1 C18 C19 C20 56.0(5) no . . . .
Ru1 C18 C19 C23 -129.0(6) no . . . .
C17 C18 C19 Ru1 -53.1(8) no . . . .
C17 C18 C19 C20 2.9(11) no . . . .
C17 C18 C19 C23 178.0(7) no . . . .
Ru1 C19 C20 Ru1 0.000(14) no . . . .
Ru1 C19 C20 C21 55.3(6) no . . . .
C18 C19 C20 Ru1 -57.3(7) no . . . .
C18 C19 C20 C21 -2.0(11) no . . . .
C23 C19 C20 Ru1 127.7(8) no . . . .
C23 C19 C20 C21 -177.1(7) no . . . .
Ru1 C20 C21 Ru1 0.000(16) no . . . .
Ru1 C20 C21 C16 50.7(5) no . . . .
Ru1 C20 C21 C24 -127.5(6) no . . . .
C19 C20 C21 Ru1 -55.3(7) no . . . .
C19 C20 C21 C16 -4.7(11) no . . . .
C19 C20 C21 C24 177.1(6) no . . . .
C36 C35 C40 C39 -3.1(9) no . . . .
C40 C35 C36 C37 1.6(9) no . . . .
C36 C35 B1 C43 166.1(6) no . . . .
C36 C35 B1 C51 48.3(8) no . . . .
C36 C35 B1 C59 -73.7(7) no . . . .
B1 C35 C36 C37 173.9(6) no . . . .
C40 C35 B1 C43 -22.4(9) no . . . .
C40 C35 B1 C51 -140.2(6) no . . . .
C40 C35 B1 C59 97.9(7) no . . . .
B1 C35 C40 C39 -175.0(6) no . . . .
C35 C36 C37 C38 0.6(10) no . . . .
C35 C36 C37 C41 -178.0(6) no . . . .
C36 C37 C38 C39 -1.3(10) no . . . .
C36 C37 C41 F1 -64.2(9) no . . . .
C36 C37 C41 F2 48.8(9) no . . . .
C36 C37 C41 F3 169.3(6) no . . . .
C38 C37 C41 F1 117.3(7) no . . . .
C38 C37 C41 F2 -129.7(7) no . . . .
C38 C37 C41 F3 -9.3(10) no . . . .
C41 C37 C38 C39 177.3(6) no . . . .
C37 C38 C39 C40 -0.2(10) no . . . .
C37 C38 C39 C42 -176.5(6) no . . . .
C38 C39 C40 C35 2.5(10) no . . . .
C38 C39 C42 F4 117.1(7) no . . . .
C38 C39 C42 F5 -3.5(10) no . . . .
C38 C39 C42 F6 -125.7(7) no . . . .
C40 C39 C42 F4 -59.3(8) no . . . .
C40 C39 C42 F5 -179.9(6) no . . . .
C40 C39 C42 F6 57.9(8) no . . . .
C42 C39 C40 C35 178.8(6) no . . . .
C44 C43 C48 C47 0.3(9) no . . . .
C48 C43 C44 C45 -0.2(9) no . . . .
C44 C43 B1 C35 -42.7(8) no . . . .
C44 C43 B1 C51 77.2(7) no . . . .
C44 C43 B1 C59 -157.4(5) no . . . .
B1 C43 C44 C45 -177.1(5) no . . . .
C48 C43 B1 C35 140.6(6) no . . . .
C48 C43 B1 C51 -99.5(7) no . . . .
C48 C43 B1 C59 25.9(8) no . . . .
B1 C43 C48 C47 177.2(5) no . . . .
C43 C44 C45 C46 -1.3(10) no . . . .
C43 C44 C45 C49 -177.1(5) no . . . .
C44 C45 C46 C47 2.6(10) no . . . .
C44 C45 C49 F7 75.6(9) no . . . .
C44 C45 C49 F8 -163.2(7) no . . . .
C44 C45 C49 F9 -42.8(10) no . . . .
C46 C45 C49 F7 -100.2(8) no . . . .
C46 C45 C49 F8 21.0(11) no . . . .
C46 C45 C49 F9 141.4(7) no . . . .
C49 C45 C46 C47 178.3(7) no . . . .
C45 C46 C47 C48 -2.5(11) no . . . .
C45 C46 C47 C50 -178.2(6) no . . . .
C46 C47 C48 C43 1.1(11) no . . . .
C46 C47 C50 F10 -30.7(11) no . . . .
C46 C47 C50 F11 -150.5(8) no . . . .
C46 C47 C50 F12 89.0(9) no . . . .
C48 C47 C50 F10 153.5(7) no . . . .
C48 C47 C50 F11 33.7(11) no . . . .
C48 C47 C50 F12 -86.8(9) no . . . .
C50 C47 C48 C43 176.9(6) no . . . .
C52 C51 C56 C55 -1.0(8) no . . . .
C56 C51 C52 C53 0.1(8) no . . . .
C52 C51 B1 C35 27.7(8) no . . . .
C52 C51 B1 C43 -94.9(6) no . . . .
C52 C51 B1 C59 141.7(6) no . . . .
B1 C51 C52 C53 173.7(5) no . . . .
C56 C51 B1 C35 -159.0(5) no . . . .
C56 C51 B1 C43 78.4(7) no . . . .
C56 C51 B1 C59 -45.0(7) no . . . .
B1 C51 C56 C55 -174.7(5) no . . . .
C51 C52 C53 C54 0.6(9) no . . . .
C51 C52 C53 C57 -179.9(5) no . . . .
C52 C53 C54 C55 -0.5(9) no . . . .
C52 C53 C57 F13 -28.6(9) no . . . .
C52 C53 C57 F14 86.2(7) no . . . .
C52 C53 C57 F15 -151.7(6) no . . . .
C54 C53 C57 F13 150.9(6) no . . . .
C54 C53 C57 F14 -94.3(7) no . . . .
C54 C53 C57 F15 27.8(9) no . . . .
C57 C53 C54 C55 -180.0(6) no . . . .
C53 C54 C55 C56 -0.4(9) no . . . .
C53 C54 C55 C58 179.4(5) no . . . .
C54 C55 C56 C51 1.1(10) no . . . .
C54 C55 C58 F16 -115.9(7) no . . . .
C54 C55 C58 F17 132.0(7) no . . . .
C54 C55 C58 F18 3.9(12) no . . . .
C56 C55 C58 F16 63.9(9) no . . . .
C56 C55 C58 F17 -48.2(11) no . . . .
C56 C55 C58 F18 -176.4(7) no . . . .
C58 C55 C56 C51 -178.6(6) no . . . .
C60 C59 C64 C63 0.5(8) no . . . .
C64 C59 C60 C61 -0.6(8) no . . . .
C60 C59 B1 C35 99.3(6) no . . . .
C60 C59 B1 C43 -139.2(6) no . . . .
C60 C59 B1 C51 -19.0(8) no . . . .
B1 C59 C60 C61 -175.8(5) no . . . .
C64 C59 B1 C35 -75.8(6) no . . . .
C64 C59 B1 C43 45.7(7) no . . . .
C64 C59 B1 C51 165.9(5) no . . . .
B1 C59 C64 C63 176.1(5) no . . . .
C59 C60 C61 C62 -0.7(9) no . . . .
C59 C60 C61 C65 178.7(5) no . . . .
C60 C61 C62 C63 2.2(9) no . . . .
C60 C61 C65 F19 36.4(9) no . . . .
C60 C61 C65 F20 -81.8(8) no . . . .
C60 C61 C65 F21 155.7(6) no . . . .
C62 C61 C65 F19 -144.3(6) no . . . .
C62 C61 C65 F20 97.6(8) no . . . .
C62 C61 C65 F21 -24.9(9) no . . . .
C65 C61 C62 C63 -177.2(6) no . . . .
C61 C62 C63 C64 -2.3(9) no . . . .
C61 C62 C63 C66 177.6(5) no . . . .
C62 C63 C64 C59 1.0(9) no . . . .
C62 C63 C66 F22 -72.7(8) no . . . .
C62 C63 C66 F23 46.3(9) no . . . .
C62 C63 C66 F24 167.5(6) no . . . .
C64 C63 C66 F22 107.2(8) no . . . .
C64 C63 C66 F23 -133.8(7) no . . . .
C64 C63 C66 F24 -12.6(9) no . . . .
C66 C63 C64 C59 -178.9(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 C7 3.252(6) no . .
S1 C12 3.497(7) no . .
S1 C15 3.421(7) no . .
S1 C28 3.568(12) no . .
S1 C29 3.390(8) no . .
F1 C36 2.966(9) no . .
F1 C38 3.357(11) no . .
F2 C36 2.873(9) no . .
F2 C38 3.463(10) no . .
F3 C36 3.556(10) no . .
F3 C38 2.711(10) no . .
F4 C38 3.393(8) no . .
F4 C40 2.938(7) no . .
F5 C38 2.720(8) no . .
F6 C38 3.444(8) no . .
F6 C40 2.918(8) no . .
F7 C44 3.072(11) no . .
F7 C46 3.292(12) no . .
F8 C44 3.587(9) no . .
F8 C46 2.751(11) no . .
F9 C44 2.824(9) no . .
F9 C46 3.533(10) no . .
F10 C46 2.784(11) no . .
F10 C48 3.584(9) no . .
F11 C46 3.560(11) no . .
F11 C48 2.793(9) no . .
F12 C46 3.178(11) no . .
F12 C48 3.151(9) no . .
F13 C52 2.795(8) no . .
F13 C54 3.583(8) no . .
F14 C52 3.151(9) no . .
F14 C54 3.210(10) no . .
F15 C52 3.564(8) no . .
F15 C54 2.772(9) no . .
F16 C54 3.349(12) no . .
F16 C56 2.972(10) no . .
F17 C54 3.435(11) no . .
F17 C56 2.860(10) no . .
F18 C54 2.693(9) no . .
F18 C56 3.598(8) no . .
F19 C60 2.804(9) no . .
F19 C62 3.537(8) no . .
F20 C60 3.112(9) no . .
F20 C62 3.227(8) no . .
F21 C60 3.587(10) no . .
F21 C62 2.747(10) no . .
F22 C62 3.017(9) no . .
F22 C64 3.283(10) no . .
F23 C62 2.863(9) no . .
F23 C64 3.475(9) no . .
F24 C62 3.536(12) no . .
F24 C64 2.731(13) no . .
C1 C4 2.785(10) no . .
C1 C12 3.300(9) no . .
C1 C15 3.324(9) no . .
C1 C17 3.246(10) no . .
C1 C21 3.455(9) no . .
C1 C22 3.449(10) no . .
C1 C25 3.408(11) no . .
C2 C5 2.769(9) no . .
C2 C22 2.885(9) no . .
C2 C24 3.037(9) no . .
C3 C6 2.804(10) no . .
C3 C17 3.321(10) no . .
C3 C21 3.433(10) no . .
C3 C22 3.388(10) no . .
C5 C8 3.108(11) no . .
C5 C12 3.508(10) no . .
C5 C13 3.133(12) no . .
C6 C13 2.976(11) no . .
C6 C15 2.949(9) no . .
C7 C10 2.816(11) no . .
C7 C27 3.595(11) no . .
C8 C11 2.790(9) no . .
C8 C27 3.544(11) no . .
C9 C12 2.780(11) no . .
C18 C31 3.502(13) no . .
C26 C28 3.535(13) no . .
C29 C32 3.325(17) no . .
C29 C34 3.286(12) no . .
C30 C31 3.253(17) no . .
C30 C33 3.254(12) no . .
C35 C38 2.863(8) no . .
C35 C44 3.188(9) no . .
C35 C52 3.045(9) no . .
C35 C60 3.510(9) no . .
C35 C64 3.197(9) no . .
C36 C39 2.735(9) no . .
C36 C51 3.138(8) no . .
C36 C52 3.184(9) no . .
C36 C59 3.202(8) no . .
C37 C40 2.770(8) no . .
C40 C43 3.142(8) no . .
C40 C44 3.206(9) no . .
C40 C59 3.491(9) no . .
C43 C46 2.831(10) no . .
C43 C52 3.487(8) no . .
C43 C56 3.328(9) no . .
C43 C64 3.110(10) no . .
C44 C47 2.742(10) no . .
C44 C51 3.309(9) no . .
C45 C48 2.759(11) no . .
C48 C51 3.521(9) no . .
C48 C59 3.038(9) no . .
C48 C64 3.117(10) no . .
C51 C54 2.838(9) no . .
C51 C60 3.201(10) no . .
C52 C55 2.754(9) no . .
C53 C56 2.750(9) no . .
C56 C59 3.245(9) no . .
C56 C60 3.284(10) no . .
C59 C62 2.827(10) no . .
C60 C63 2.741(9) no . .
C61 C64 2.747(9) no . .
F1 F15 2.948(12) no . 3_756
F4 F18 3.231(10) no . 2_756
F5 F12 3.596(8) no . 4_454
F5 F18 3.370(10) no . 2_756
F5 C9 3.572(10) no . 4_554
F6 F18 3.096(8) no . 2_756
F7 C7 3.517(9) no . 1_655
F7 C11 3.235(11) no . 1_655
F7 C12 3.136(9) no . 1_655
F7 C15 3.504(10) no . 1_655
F8 F20 3.020(9) no . 1_655
F9 C26 3.353(9) no . 4_554
F9 C33 3.222(10) no . 2_746
F10 F11 3.161(11) no . 3_857
F10 F17 3.033(11) no . 3_857
F11 F10 3.161(11) no . 3_857
F12 F5 3.596(8) no . 4_555
F12 C18 3.468(10) no . 4_555
F13 F13 3.061(8) no . 3_756
F13 F15 3.121(10) no . 3_756
F13 C28 3.463(12) no . 4_554
F14 C20 3.338(9) no . 2_746
F14 C23 3.472(10) no . 2_746
F14 C26 3.422(11) no . 4_554
F14 C34 3.451(12) no . 4_554
F15 F1 2.948(12) no . 3_756
F15 F13 3.121(10) no . 3_756
F15 C28 3.451(13) no . 2_646
F16 F21 3.074(10) no . 3_757
F16 C62 3.527(12) no . 3_757
F17 F10 3.033(11) no . 3_857
F17 F21 3.112(12) no . 3_757
F17 C13 3.289(12) no . 3_757
F18 F4 3.231(10) no . 2_746
F18 F5 3.370(10) no . 2_746
F18 F6 3.096(8) no . 2_746
F18 C42 3.515(10) no . 2_746
F19 F19 3.442(6) no . 3_757
F19 F21 3.411(8) no . 3_757
F19 C31 3.254(11) no . 2_646
F19 C32 3.102(12) no . 2_646
F19 C61 3.399(8) no . 3_757
F19 C62 3.597(8) no . 3_757
F19 C65 3.588(9) no . 3_757
F20 F8 3.020(9) no . 1_455
F20 C31 3.415(11) no . 2_646
F21 F16 3.074(10) no . 3_757
F21 F17 3.112(12) no . 3_757
F21 F19 3.411(8) no . 3_757
F22 C3 3.382(10) no . .
F22 C4 3.501(10) no . .
F22 C24 3.511(11) no . .
F22 C25 3.308(14) no . .
F23 C15 3.429(10) no . 4_555
F23 C32 3.153(13) no . 4_555
F24 C14 3.474(16) no . 1_655
C3 F22 3.382(10) no . .
C4 F22 3.501(10) no . .
C4 C63 3.451(9) no . .
C4 C64 3.585(9) no . .
C7 F7 3.517(9) no . 1_455
C9 F5 3.572(10) no . 4_455
C9 C46 3.568(11) no . 1_455
C11 F7 3.235(11) no . 1_455
C12 F7 3.136(9) no . 1_455
C13 F17 3.289(12) no . 3_757
C14 F24 3.474(16) no . 1_455
C15 F7 3.504(10) no . 1_455
C15 F23 3.429(10) no . 4_454
C18 F12 3.468(10) no . 4_454
C20 F14 3.338(9) no . 2_756
C23 F14 3.472(10) no . 2_756
C24 F22 3.511(11) no . .
C25 F22 3.308(14) no . .
C26 F9 3.353(9) no . 4_455
C26 F14 3.422(11) no . 4_455
C28 F13 3.463(12) no . 4_455
C28 F15 3.451(13) no . 2_656
C31 F19 3.254(11) no . 2_656
C31 F20 3.415(11) no . 2_656
C32 F19 3.102(12) no . 2_656
C32 F23 3.153(13) no . 4_454
C33 F9 3.222(10) no . 2_756
C34 F14 3.451(12) no . 4_455
C42 F18 3.515(10) no . 2_756
C46 C9 3.568(11) no . 1_655
C61 F19 3.399(8) no . 3_757
C62 F16 3.527(12) no . 3_757
C62 F19 3.597(8) no . 3_757
C63 C4 3.451(9) no . .
C64 C4 3.585(9) no . .
C65 F19 3.588(9) no . 3_757
Ru1 H22B 3.5686 no . .
Ru1 H23C 3.5824 no . .
Ru1 H24A 3.5412 no . .
Ru1 H29A 3.5891 no . .
Ru1 H31B 3.5516 no . .
Ru1 H32B 3.4047 no . .
Ru1 H33A 3.5621 no . .
Ru1 H34A 3.5592 no . .
S1 H15A 3.3310 no . .
S1 H15C 2.9792 no . .
S1 H25A 3.4557 no . .
S1 H25C 3.4686 no . .
S1 H26A 3.5319 no . .
S1 H26C 3.3227 no . .
S1 H27A 3.4793 no . .
S1 H28A 3.0567 no . .
S1 H29A 2.9249 no . .
S1 H29B 3.3385 no . .
P1 H18 3.5698 no . .
P1 H30A 3.0013 no . .
P1 H30B 2.9802 no . .
P1 H32A 2.9404 no . .
P1 H32B 2.9413 no . .
P1 H34A 2.9700 no . .
P1 H34B 2.9891 no . .
Si1 H1 3.27(8) no . .
Si1 H28A 3.0108 no . .
Si1 H28B 3.0027 no . .
F1 H36 2.8458 no . .
F1 H38 3.5356 no . .
F2 H36 2.6833 no . .
F3 H38 2.4416 no . .
F4 H38 3.5934 no . .
F4 H40 2.7981 no . .
F5 H38 2.3989 no . .
F6 H40 2.7569 no . .
F7 H44 3.0255 no . .
F7 H46 3.4149 no . .
F8 H46 2.4701 no . .
F9 H44 2.5721 no . .
F10 H46 2.5205 no . .
F11 H48 2.5132 no . .
F12 H46 3.2428 no . .
F12 H48 3.1810 no . .
F13 H52 2.4986 no . .
F14 H52 3.1631 no . .
F14 H54 3.2851 no . .
F15 H54 2.5053 no . .
F16 H54 3.5292 no . .
F16 H56 2.8745 no . .
F17 H56 2.6679 no . .
F18 H54 2.3842 no . .
F19 H60 2.5325 no . .
F20 H60 3.1062 no . .
F20 H62 3.3349 no . .
F21 H62 2.4537 no . .
F22 H62 2.9908 no . .
F22 H64 3.3994 no . .
F23 H62 2.6688 no . .
F24 H64 2.4250 no . .
C1 H3 3.2593 no . .
C1 H5 3.2598 no . .
C1 H13C 3.3955 no . .
C1 H15C 2.6116 no . .
C1 H22C 2.9190 no . .
C1 H24A 3.2411 no . .
C1 H25A 3.0544 no . .
C1 H25C 3.4307 no . .
C2 H4 3.2752 no . .
C2 H15C 3.4713 no . .
C2 H22B 3.4609 no . .
C2 H22C 2.3921 no . .
C2 H24A 2.6982 no . .
C2 H24C 3.3161 no . .
C3 H5 3.2446 no . .
C3 H22C 2.6689 no . .
C3 H24A 3.3055 no . .
C3 H24C 3.5184 no . .
C4 H13C 3.3533 no . .
C4 H22C 3.2916 no . .
C5 H3 3.2476 no . .
C5 H13A 3.4728 no . .
C5 H13C 2.4737 no . .
C5 H15C 3.3100 no . .
C6 H4 3.2886 no . .
C6 H13C 2.4913 no . .
C6 H15B 3.5741 no . .
C6 H15C 2.4518 no . .
C6 H22C 3.4797 no . .
C6 H25A 3.1742 no . .
C7 H5 2.5978 no . .
C7 H9 3.2747 no . .
C7 H11 3.2675 no . .
C7 H13A 3.1950 no . .
C7 H13B 3.1875 no . .
C7 H13C 2.6238 no . .
C7 H15A 3.1653 no . .
C7 H15B 3.1252 no . .
C7 H15C 2.5668 no . .
C7 H25A 3.5470 no . .
C7 H27A 2.8697 no . .
C7 H28A 3.5522 no . .
C8 H5 2.9359 no . .
C8 H25A 3.4080 no . .
C8 H27A 2.6023 no . .
C9 H11 3.2415 no . .
C9 H13A 2.7301 no . .
C9 H13B 2.7310 no . .
C9 H13C 3.2944 no . .
C9 H14A 3.1378 no . .
C9 H14B 3.1426 no . .
C9 H14C 2.5671 no . .
C9 H27A 2.7606 no . .
C10 H27A 3.2104 no . .
C10 H28C 3.5691 no . .
C11 H9 3.2414 no . .
C11 H14A 2.7673 no . .
C11 H14B 2.7737 no . .
C11 H14C 3.3187 no . .
C11 H15A 2.7240 no . .
C11 H15B 2.7213 no . .
C11 H15C 3.2850 no . .
C11 H27A 3.4519 no . .
C11 H28A 3.1560 no . .
C12 H5 3.5886 no . .
C12 H27A 3.3225 no . .
C12 H28A 3.1038 no . .
C13 H5 2.9291 no . .
C13 H9 2.6144 no . .
C13 H25A 2.8638 no . .
C13 H27A 3.2695 no . .
C14 H9 2.6625 no . .
C14 H11 2.6701 no . .
C15 H11 2.6201 no . .
C16 H3 2.6468 no . .
C16 H18 3.2850 no . .
C16 H20 3.2821 no . .
C16 H22A 3.1933 no . .
C16 H22B 3.1869 no . .
C16 H22C 2.5996 no . .
C16 H24A 2.6740 no . .
C16 H24B 3.3185 no . .
C16 H24C 2.9216 no . .
C17 H3 3.4363 no . .
C17 H32B 3.1198 no . .
C18 H20 3.2674 no . .
C18 H22A 2.7694 no . .
C18 H22B 2.7759 no . .
C18 H22C 3.3164 no . .
C18 H23A 2.6394 no . .
C18 H23B 3.0230 no . .
C18 H23C 3.2930 no . .
C18 H31B 3.0120 no . .
C18 H32B 3.1704 no . .
C19 H31B 3.4883 no . .
C19 H33A 3.3848 no . .
C20 H18 3.2648 no . .
C20 H23A 3.3192 no . .
C20 H23B 2.9321 no . .
C20 H23C 2.6896 no . .
C20 H24A 3.2348 no . .
C20 H24B 2.5842 no . .
C20 H24C 3.0355 no . .
C21 H3 3.3986 no . .
C22 H15C 3.3343 no . .
C22 H18 2.6612 no . .
C22 H32B 2.8351 no . .
C23 H18 2.6988 no . .
C23 H20 2.6947 no . .
C23 H31B 3.4929 no . .
C23 H33A 2.8469 no . .
C24 H1 3.58(8) no . .
C24 H3 3.5406 no . .
C24 H20 2.6654 no . .
C24 H25C 2.8739 no . .
C25 H13B 3.3860 no . .
C25 H13C 3.3965 no . .
C25 H24A 2.8740 no . .
C25 H26A 3.1189 no . .
C25 H26B 3.3030 no . .
C25 H27A 3.1664 no . .
C25 H27B 3.2974 no . .
C26 H1 2.69(8) no . .
C26 H25B 3.2209 no . .
C26 H25C 3.1943 no . .
C26 H27B 3.0956 no . .
C26 H28B 3.1353 no . .
C26 H29B 3.0814 no . .
C26 H34A 3.5592 no . .
C27 H25A 3.2627 no . .
C27 H25B 3.2620 no . .
C27 H26B 3.0871 no . .
C27 H26C 3.2043 no . .
C28 H26C 3.3090 no . .
C28 H29A 3.3491 no . .
C28 H29B 3.3987 no . .
C29 H1 3.27(7) no . .
C29 H26C 3.0903 no . .
C29 H28A 3.4045 no . .
C29 H28B 3.3895 no . .
C29 H31A 3.0017 no . .
C29 H32A 2.8935 no . .
C29 H33B 3.0098 no . .
C29 H34A 3.5890 no . .
C29 H34B 2.8663 no . .
C30 H31A 2.8931 no . .
C30 H32A 3.2195 no . .
C30 H33B 2.9244 no . .
C30 H34B 3.1601 no . .
C31 H18 3.1472 no . .
C31 H23A 3.5464 no . .
C31 H29A 3.1008 no . .
C31 H30A 2.8435 no . .
C31 H30B 3.4976 no . .
C31 H33A 3.0204 no . .
C31 H33B 2.7980 no . .
C32 H18 3.4181 no . .
C32 H22B 2.9355 no . .
C32 H29A 3.0659 no . .
C32 H30A 3.1852 no . .
C33 H1 3.09(7) no . .
C33 H23A 3.4074 no . .
C33 H23C 3.2892 no . .
C33 H29B 3.0446 no . .
C33 H30A 3.5677 no . .
C33 H30B 2.8143 no . .
C33 H31A 2.8285 no . .
C33 H31B 3.0018 no . .
C34 H1 2.98(8) no . .
C34 H26C 3.4374 no . .
C34 H29B 2.9935 no . .
C34 H30B 3.1422 no . .
C35 H44 2.8834 no . .
C35 H52 2.6563 no . .
C35 H64 3.1534 no . .
C36 H38 3.2753 no . .
C36 H40 3.2404 no . .
C36 H52 2.7326 no . .
C38 H36 3.2584 no . .
C38 H40 3.2688 no . .
C40 H36 3.2367 no . .
C40 H38 3.2811 no . .
C40 H44 2.8368 no . .
C40 H64 3.2311 no . .
C41 H36 2.6189 no . .
C41 H38 2.6692 no . .
C42 H38 2.6483 no . .
C42 H40 2.6153 no . .
C43 H40 2.7781 no . .
C43 H56 3.3260 no . .
C43 H64 2.7916 no . .
C44 H40 2.7014 no . .
C44 H46 3.2600 no . .
C44 H48 3.2373 no . .
C44 H52 3.5996 no . .
C46 H44 3.2477 no . .
C46 H48 3.2583 no . .
C48 H44 3.2348 no . .
C48 H46 3.2686 no . .
C48 H56 3.4237 no . .
C48 H64 2.7991 no . .
C49 H44 2.6016 no . .
C49 H46 2.6715 no . .
C50 H46 2.6603 no . .
C50 H48 2.6264 no . .
C51 H36 2.8247 no . .
C51 H44 3.2825 no . .
C51 H60 2.8376 no . .
C52 H36 2.8782 no . .
C52 H44 3.3453 no . .
C52 H54 3.2626 no . .
C52 H56 3.2388 no . .
C54 H52 3.2518 no . .
C54 H56 3.2526 no . .
C56 H52 3.2402 no . .
C56 H54 3.2661 no . .
C56 H60 2.7666 no . .
C57 H52 2.6226 no . .
C57 H54 2.6380 no . .
C58 H54 2.6312 no . .
C58 H56 2.6418 no . .
C59 H36 3.1653 no . .
C59 H48 2.6575 no . .
C59 H56 2.9444 no . .
C60 H36 3.2962 no . .
C60 H48 3.5989 no . .
C60 H56 2.8949 no . .
C60 H62 3.2482 no . .
C60 H64 3.2293 no . .
C62 H60 3.2356 no . .
C62 H64 3.2374 no . .
C64 H40 3.5508 no . .
C64 H48 2.6806 no . .
C64 H60 3.2295 no . .
C64 H62 3.2480 no . .
C65 H60 2.6192 no . .
C65 H62 2.6284 no . .
C66 H62 2.6229 no . .
C66 H64 2.6159 no . .
B1 H36 2.7549 no . .
B1 H40 2.8488 no . .
B1 H44 2.7662 no . .
B1 H48 2.7725 no . .
B1 H52 2.7970 no . .
B1 H56 2.7945 no . .
B1 H60 2.8585 no . .
B1 H64 2.7233 no . .
H1 H20 2.9387 no . .
H1 H24B 3.4712 no . .
H1 H26A 2.2385 no . .
H1 H26C 2.5439 no . .
H1 H29B 2.9561 no . .
H1 H33A 3.3347 no . .
H1 H34A 2.3159 no . .
H1 H34B 3.2481 no . .
H3 H4 2.3474 no . .
H3 H22C 3.0176 no . .
H3 H24A 3.4494 no . .
H3 H24C 3.2142 no . .
H4 H5 2.3182 no . .
H5 H13A 3.0127 no . .
H5 H13C 2.4568 no . .
H9 H13A 2.6566 no . .
H9 H13B 2.6376 no . .
H9 H13C 3.5519 no . .
H9 H14A 3.3248 no . .
H9 H14B 3.3224 no . .
H9 H14C 2.3438 no . .
H9 H27A 3.1538 no . .
H11 H14A 2.7088 no . .
H11 H14B 2.7157 no . .
H11 H15A 2.6339 no . .
H11 H15B 2.6732 no . .
H11 H15C 3.5568 no . .
H11 H28A 3.3713 no . .
H13B H25A 2.5944 no . .
H13B H25B 3.4631 no . .
H13B H27A 2.9640 no . .
H13C H25A 2.4238 no . .
H14B H28C 3.4317 no . .
H15A H28A 3.1437 no . .
H15A H29A 3.2156 no . .
H15A H32A 3.0625 no . .
H15A H32B 3.3849 no . .
H15C H22B 2.9468 no . .
H15C H22C 2.8888 no . .
H15C H32B 3.4022 no . .
H18 H22A 2.7125 no . .
H18 H22B 2.6992 no . .
H18 H22C 3.5914 no . .
H18 H23A 2.4498 no . .
H18 H23B 3.1174 no . .
H18 H23C 3.5341 no . .
H18 H31B 2.4895 no . .
H18 H32B 2.8824 no . .
H20 H23A 3.5845 no . .
H20 H23B 2.9783 no . .
H20 H23C 2.5380 no . .
H20 H24A 3.4588 no . .
H20 H24B 2.3744 no . .
H20 H24C 3.1614 no . .
H22A H32B 3.3996 no . .
H22B H32A 3.4535 no . .
H22B H32B 1.9733 no . .
H22B H32C 3.2598 no . .
H22C H32B 3.4502 no . .
H23A H31B 2.7530 no . .
H23A H33A 2.5662 no . .
H23C H33A 2.4233 no . .
H23C H34A 3.5089 no . .
H24A H25A 3.0993 no . .
H24A H25B 3.5911 no . .
H24A H25C 1.9989 no . .
H24B H25C 3.0110 no . .
H24C H25C 3.5249 no . .
H25A H27A 3.0336 no . .
H25A H27B 3.5795 no . .
H25B H26A 3.3407 no . .
H25B H26B 3.1794 no . .
H25B H27A 3.3867 no . .
H25B H27B 3.1680 no . .
H25C H26A 2.9582 no . .
H25C H26B 3.5657 no . .
H26A H29B 3.5258 no . .
H26A H34A 3.1426 no . .
H26B H27B 2.8700 no . .
H26B H28B 3.2588 no . .
H26C H27B 3.4121 no . .
H26C H28A 3.5685 no . .
H26C H28B 2.7198 no . .
H26C H29A 3.4061 no . .
H26C H29B 2.1758 no . .
H26C H34A 3.0576 no . .
H26C H34B 2.9629 no . .
H27A H28A 2.3367 no . .
H27A H28B 2.8336 no . .
H27A H28C 2.3203 no . .
H27B H28A 2.8331 no . .
H27B H28B 2.3429 no . .
H27B H28C 2.3143 no . .
H28A H29A 2.7090 no . .
H28A H29B 3.1900 no . .
H28B H29A 3.1194 no . .
H28B H29B 2.7837 no . .
H28B H30C 3.5763 no . .
H29A H30A 2.3407 no . .
H29A H30B 2.8407 no . .
H29A H30C 2.3342 no . .
H29A H31A 3.3542 no . .
H29A H32A 2.4564 no . .
H29A H32B 3.2906 no . .
H29B H30A 2.8403 no . .
H29B H30B 2.3565 no . .
H29B H30C 2.3191 no . .
H29B H33B 3.3342 no . .
H29B H34A 3.1738 no . .
H29B H34B 2.4122 no . .
H30A H31A 2.3377 no . .
H30A H32A 2.6401 no . .
H30A H33B 3.1153 no . .
H30B H31A 3.0144 no . .
H30B H33B 2.3256 no . .
H30B H34B 2.5854 no . .
H31A H32A 2.3831 no . .
H31A H32B 2.8704 no . .
H31A H32C 2.3691 no . .
H31A H33A 3.1499 no . .
H31A H33B 2.4756 no . .
H31B H32A 2.8701 no . .
H31B H32B 2.3823 no . .
H31B H32C 2.3696 no . .
H31B H33A 2.8867 no . .
H31B H33B 3.0786 no . .
H33A H34A 2.3622 no . .
H33A H34B 2.8463 no . .
H33A H34C 2.3295 no . .
H33B H34A 2.8467 no . .
H33B H34B 2.3482 no . .
H33B H34C 2.3429 no . .
H36 H52 2.6478 no . .
H36 H60 3.0419 no . .
H40 H44 2.5038 no . .
H40 H64 2.9478 no . .
H44 H52 3.0268 no . .
H48 H56 3.1106 no . .
H48 H64 2.5925 no . .
H56 H60 2.5240 no . .
F1 H24B 3.3149 no . 4_454
F1 H28C 2.8977 no . 4_554
F1 H30B 3.0822 no . 2_646
F2 H4 3.3758 no . .
F2 H24B 3.5860 no . 4_454
F2 H30B 3.1361 no . 2_646
F2 H33B 3.1694 no . 2_646
F3 H14B 3.1099 no . 4_554
F3 H14C 3.4934 no . 4_554
F3 H22C 3.5203 no . .
F3 H24B 3.2998 no . 4_454
F3 H24C 3.2260 no . 4_454
F4 H3 2.8117 no . .
F4 H11 3.2929 no . 1_655
F4 H14A 3.1388 no . 1_655
F4 H14B 3.4269 no . 1_655
F4 H24C 3.5114 no . .
F5 H9 2.8479 no . 4_554
F5 H13B 2.8691 no . 4_554
F5 H22A 3.0502 no . .
F6 H11 3.1156 no . 1_655
F6 H13B 2.8088 no . 4_554
F6 H25A 3.5302 no . 4_554
F6 H25B 2.9812 no . 4_554
F6 H27A 3.5989 no . 4_554
F6 H27B 3.3602 no . 4_554
F7 H5 3.5642 no . 1_655
F7 H11 3.5180 no . 1_655
F7 H15B 2.9746 no . 1_655
F7 H25B 3.0735 no . 4_554
F8 H5 2.8208 no . 1_655
F8 H33A 3.2116 no . 2_746
F8 H33B 3.1103 no . 2_746
F9 H23A 3.3283 no . 2_746
F9 H23C 3.1917 no . 2_746
F9 H25B 3.3724 no . 4_554
F9 H26A 3.0484 no . 4_554
F9 H26B 2.8117 no . 4_554
F9 H33A 2.4956 no . 2_746
F9 H33B 3.1695 no . 2_746
F9 H34C 3.3087 no . 2_746
F10 H13A 3.5786 no . 1_655
F11 H18 3.0250 no . 4_555
F11 H23A 3.5397 no . 4_555
F11 H31B 3.4489 no . 4_555
F12 H9 2.7957 no . 1_655
F12 H14C 3.3376 no . 1_655
F12 H18 2.7726 no . 4_555
F12 H22A 3.0037 no . 4_555
F13 H26C 3.1762 no . 4_554
F13 H28B 2.5092 no . 4_554
F13 H29B 3.1698 no . 4_554
F13 H30C 3.2382 no . 2_646
F13 H30C 3.3510 no . 4_554
F14 H20 2.4676 no . 2_746
F14 H23B 3.3321 no . 2_746
F14 H23C 2.9105 no . 2_746
F14 H26B 3.2549 no . 4_554
F14 H26C 2.7645 no . 4_554
F14 H29B 3.2690 no . 4_554
F14 H34A 3.5962 no . 4_554
F14 H34B 2.6023 no . 4_554
F15 H28B 3.0957 no . 2_646
F15 H28C 3.0881 no . 2_646
F15 H30C 3.3121 no . 2_646
F16 H15A 3.5037 no . 2_646
F16 H32A 2.9806 no . 2_646
F16 H62 2.6391 no . 3_757
F17 H13A 2.6536 no . 3_757
F17 H13B 3.0826 no . 3_757
F17 H62 3.5970 no . 3_757
F18 H11 3.2483 no . 2_646
F18 H13B 3.5281 no . 3_757
F18 H15A 3.4707 no . 2_646
F19 H31A 2.7328 no . 2_646
F19 H31B 3.4212 no . 2_646
F19 H32A 3.3657 no . 2_646
F19 H32C 2.4005 no . 2_646
F20 H5 3.1659 no . .
F20 H13A 3.5385 no . .
F20 H31A 2.6848 no . 2_646
F20 H31B 3.2960 no . 2_646
F20 H46 3.3100 no . 1_455
F21 H13A 3.5038 no . .
F21 H56 2.7462 no . 3_757
F22 H3 3.5854 no . .
F22 H13C 3.2986 no . .
F22 H24A 2.7859 no . .
F22 H24C 3.3578 no . .
F22 H25A 2.8294 no . .
F22 H25C 2.9357 no . .
F23 H15A 3.3262 no . 4_555
F23 H15B 3.1084 no . 4_555
F23 H15C 3.2827 no . 4_555
F23 H22B 2.8241 no . 4_555
F23 H32A 3.2197 no . 4_555
F23 H32B 2.8052 no . 4_555
F23 H32C 2.9156 no . 4_555
F24 H14A 3.5033 no . 1_655
F24 H14B 3.4744 no . 1_655
F24 H14C 2.9097 no . 1_655
F24 H22A 3.4129 no . 4_555
F24 H22B 3.1420 no . 4_555
F24 H24C 3.4053 no . .
C8 H46 3.5001 no . 1_455
C9 H46 3.3688 no . 1_455
C13 H46 3.5883 no . 1_455
C13 H62 3.5295 no . .
C14 H40 3.4095 no . 1_455
C14 H64 3.3697 no . 1_455
C22 H38 3.3729 no . .
C24 H34C 3.5791 no . 3_767
C26 H34C 3.5034 no . 3_767
C30 H36 3.2079 no . 2_656
C34 H20 3.5022 no . 3_767
C34 H24B 3.5080 no . 3_767
C34 H26A 3.1987 no . 3_767
C34 H34A 3.3545 no . 3_767
C35 H4 3.2852 no . .
C35 H27B 3.5562 no . 4_554
C36 H4 2.9801 no . .
C36 H27B 3.5747 no . 4_554
C37 H4 3.2339 no . .
C37 H27B 3.3279 no . 4_554
C37 H28C 3.3495 no . 4_554
C38 H3 3.1849 no . .
C38 H22A 3.4519 no . .
C38 H22C 3.5074 no . .
C38 H27A 3.5175 no . 4_554
C38 H27B 2.9633 no . 4_554
C38 H28C 3.4763 no . 4_554
C39 H3 2.8791 no . .
C39 H27B 2.8872 no . 4_554
C40 H3 3.0916 no . .
C40 H14A 3.2764 no . 1_655
C40 H27B 3.2117 no . 4_554
C41 H28C 3.4014 no . 4_554
C42 H3 3.2919 no . .
C42 H13B 3.3977 no . 4_554
C42 H27B 3.5504 no . 4_554
C45 H23A 3.4587 no . 2_746
C46 H9 3.4866 no . 1_655
C49 H33A 3.3674 no . 2_746
C50 H18 3.4560 no . 4_555
C51 H23B 3.3491 no . 2_746
C51 H30A 3.5308 no . 2_646
C52 H23B 3.1392 no . 2_746
C52 H30C 3.0523 no . 2_646
C53 H23B 2.9248 no . 2_746
C53 H23C 3.5763 no . 2_746
C53 H30C 2.8000 no . 2_646
C54 H23B 2.9169 no . 2_746
C54 H30C 3.1309 no . 2_646
C55 H23B 3.0982 no . 2_746
C55 H30A 3.5815 no . 2_646
C56 H23B 3.2880 no . 2_746
C56 H30A 3.5025 no . 2_646
C57 H20 3.4148 no . 2_746
C57 H26C 3.5840 no . 4_554
C57 H30C 3.2273 no . 2_646
C59 H4 3.0476 no . .
C60 H4 3.1149 no . .
C61 H4 3.2191 no . .
C62 H4 3.2396 no . .
C62 H13C 3.4458 no . .
C62 H32C 3.3398 no . 4_555
C63 H4 3.1135 no . .
C63 H32C 3.4058 no . 4_555
C64 H4 3.0108 no . .
C65 H31A 3.2688 no . 2_646
C66 H22B 3.5593 no . 4_555
C66 H32C 3.5767 no . 4_555
H1 H34A 3.3110 no . 3_767
H1 H34C 3.1519 no . 3_767
H3 F4 2.8117 no . .
H3 F22 3.5854 no . .
H3 C38 3.1849 no . .
H3 C39 2.8791 no . .
H3 C40 3.0916 no . .
H3 C42 3.2919 no . .
H3 H38 3.5837 no . .
H3 H40 3.4072 no . .
H3 H64 3.4589 no . .
H4 F2 3.3758 no . .
H4 C35 3.2852 no . .
H4 C36 2.9801 no . .
H4 C37 3.2339 no . .
H4 C59 3.0476 no . .
H4 C60 3.1149 no . .
H4 C61 3.2191 no . .
H4 C62 3.2396 no . .
H4 C63 3.1135 no . .
H4 C64 3.0108 no . .
H4 H36 3.1747 no . .
H4 H64 3.4812 no . .
H5 F7 3.5642 no . 1_455
H5 F8 2.8208 no . 1_455
H5 F20 3.1659 no . .
H9 F5 2.8479 no . 4_455
H9 F12 2.7957 no . 1_455
H9 C46 3.4866 no . 1_455
H9 H38 3.2278 no . 4_455
H9 H46 3.2947 no . 1_455
H11 F4 3.2929 no . 1_455
H11 F6 3.1156 no . 1_455
H11 F7 3.5180 no . 1_455
H11 F18 3.2483 no . 2_656
H13A F10 3.5786 no . 1_455
H13A F17 2.6536 no . 3_757
H13A F20 3.5385 no . .
H13A F21 3.5038 no . .
H13A H46 2.8462 no . 1_455
H13A H62 3.3080 no . .
H13B F5 2.8691 no . 4_455
H13B F6 2.8088 no . 4_455
H13B F17 3.0826 no . 3_757
H13B F18 3.5281 no . 3_757
H13B C42 3.3976 no . 4_455
H13C F22 3.2986 no . .
H13C C62 3.4458 no . .
H13C H62 2.9614 no . .
H14A F4 3.1388 no . 1_455
H14A F24 3.5033 no . 1_455
H14A C40 3.2764 no . 1_455
H14A H40 2.4356 no . 1_455
H14A H64 2.7838 no . 1_455
H14B F3 3.1099 no . 4_455
H14B F4 3.4269 no . 1_455
H14B F24 3.4744 no . 1_455
H14B H24C 2.9467 no . 1_455
H14C F3 3.4934 no . 4_455
H14C F12 3.3376 no . 1_455
H14C F24 2.9097 no . 1_455
H14C H22A 3.3597 no . 4_455
H14C H38 3.3163 no . 4_455
H14C H64 3.1015 no . 1_455
H15A F16 3.5037 no . 2_656
H15A F18 3.4707 no . 2_656
H15A F23 3.3262 no . 4_454
H15B F7 2.9746 no . 1_455
H15B F23 3.1084 no . 4_454
H15B H25B 3.4152 no . 4_454
H15C F23 3.2827 no . 4_454
H18 F11 3.0250 no . 4_454
H18 F12 2.7726 no . 4_454
H18 C50 3.4560 no . 4_454
H20 F14 2.4676 no . 2_756
H20 C34 3.5022 no . 3_767
H20 C57 3.4148 no . 2_756
H20 H34A 3.5946 no . 3_767
H20 H34B 3.1629 no . 3_767
H20 H34C 3.1914 no . 3_767
H20 H54 3.5887 no . 2_756
H22A F5 3.0502 no . .
H22A F12 3.0037 no . 4_454
H22A F24 3.4129 no . 4_454
H22A C38 3.4519 no . .
H22A H14C 3.3597 no . 4_554
H22A H38 2.7443 no . .
H22B F23 2.8241 no . 4_454
H22B F24 3.1420 no . 4_454
H22B C66 3.5593 no . 4_454
H22C F3 3.5203 no . .
H22C C38 3.5074 no . .
H22C H38 3.1314 no . .
H23A F9 3.3283 no . 2_756
H23A F11 3.5397 no . 4_454
H23A C45 3.4587 no . 2_756
H23B F14 3.3321 no . 2_756
H23B C51 3.3491 no . 2_756
H23B C52 3.1392 no . 2_756
H23B C53 2.9248 no . 2_756
H23B C54 2.9169 no . 2_756
H23B C55 3.0982 no . 2_756
H23B C56 3.2880 no . 2_756
H23B H54 3.3478 no . 2_756
H23C F9 3.1917 no . 2_756
H23C F14 2.9105 no . 2_756
H23C C53 3.5763 no . 2_756
H23C H26A 3.5069 no . 3_767
H23C H26B 3.0965 no . 3_767
H24A F22 2.7859 no . .
H24B F1 3.3149 no . 4_555
H24B F2 3.5860 no . 4_555
H24B F3 3.2998 no . 4_555
H24B C34 3.5080 no . 3_767
H24B H34B 3.4425 no . 3_767
H24B H34C 2.7237 no . 3_767
H24C F3 3.2260 no . 4_555
H24C F4 3.5114 no . .
H24C F22 3.3578 no . .
H24C F24 3.4053 no . .
H24C H14B 2.9467 no . 1_655
H25A F6 3.5302 no . 4_455
H25A F22 2.8294 no . .
H25B F6 2.9812 no . 4_455
H25B F7 3.0735 no . 4_455
H25B F9 3.3724 no . 4_455
H25B H15B 3.4152 no . 4_555
H25C F22 2.9357 no . .
H26A F9 3.0484 no . 4_455
H26A C34 3.1987 no . 3_767
H26A H23C 3.5069 no . 3_767
H26A H33A 3.4304 no . 3_767
H26A H34A 3.0743 no . 3_767
H26A H34C 2.5361 no . 3_767
H26B F9 2.8117 no . 4_455
H26B F14 3.2549 no . 4_455
H26B H23C 3.0965 no . 3_767
H26B H44 2.8550 no . 4_455
H26B H52 3.0981 no . 4_455
H26C F13 3.1762 no . 4_455
H26C F14 2.7645 no . 4_455
H26C C57 3.5840 no . 4_455
H27A F6 3.5989 no . 4_455
H27A C38 3.5175 no . 4_455
H27A H38 3.4348 no . 4_455
H27B F6 3.3602 no . 4_455
H27B C35 3.5562 no . 4_455
H27B C36 3.5747 no . 4_455
H27B C37 3.3279 no . 4_455
H27B C38 2.9633 no . 4_455
H27B C39 2.8872 no . 4_455
H27B C40 3.2117 no . 4_455
H27B C42 3.5504 no . 4_455
H27B H38 3.3215 no . 4_455
H27B H52 3.3809 no . 4_455
H28B F13 2.5092 no . 4_455
H28B F15 3.0957 no . 2_656
H28B H52 3.3537 no . 4_455
H28C F1 2.8977 no . 4_455
H28C F15 3.0881 no . 2_656
H28C C37 3.3495 no . 4_455
H28C C38 3.4763 no . 4_455
H28C C41 3.4014 no . 4_455
H28C H38 3.4937 no . 4_455
H29B F13 3.1698 no . 4_455
H29B F14 3.2690 no . 4_455
H30A C51 3.5308 no . 2_656
H30A C55 3.5815 no . 2_656
H30A C56 3.5025 no . 2_656
H30A H36 3.0869 no . 2_656
H30A H60 2.8588 no . 2_656
H30B F1 3.0822 no . 2_656
H30B F2 3.1361 no . 2_656
H30B H36 2.7970 no . 2_656
H30C F13 3.2382 no . 2_656
H30C F13 3.3510 no . 4_455
H30C F15 3.3121 no . 2_656
H30C C52 3.0523 no . 2_656
H30C C53 2.8000 no . 2_656
H30C C54 3.1309 no . 2_656
H30C C57 3.2273 no . 2_656
H30C H36 3.2111 no . 2_656
H30C H52 3.3779 no . 2_656
H30C H54 3.5073 no . 2_656
H31A F19 2.7328 no . 2_656
H31A F20 2.6848 no . 2_656
H31A C65 3.2688 no . 2_656
H31A H60 3.2910 no . 2_656
H31B F11 3.4489 no . 4_454
H31B F19 3.4212 no . 2_656
H31B F20 3.2960 no . 2_656
H32A F16 2.9806 no . 2_656
H32A F19 3.3657 no . 2_656
H32A F23 3.2197 no . 4_454
H32B F23 2.8052 no . 4_454
H32C F19 2.4005 no . 2_656
H32C F23 2.9156 no . 4_454
H32C C62 3.3398 no . 4_454
H32C C63 3.4058 no . 4_454
H32C C66 3.5767 no . 4_454
H32C H62 3.2997 no . 4_454
H33A F8 3.2116 no . 2_756
H33A F9 2.4956 no . 2_756
H33A C49 3.3674 no . 2_756
H33A H26A 3.4304 no . 3_767
H33B F2 3.1694 no . 2_656
H33B F8 3.1103 no . 2_756
H33B F9 3.1695 no . 2_756
H34A F14 3.5962 no . 4_455
H34A C34 3.3545 no . 3_767
H34A H1 3.3110 no . 3_767
H34A H20 3.5946 no . 3_767
H34A H26A 3.0743 no . 3_767
H34A H34A 2.4829 no . 3_767
H34A H34C 3.4580 no . 3_767
H34B F14 2.6023 no . 4_455
H34B H20 3.1629 no . 3_767
H34B H24B 3.4425 no . 3_767
H34C F9 3.3087 no . 2_756
H34C C24 3.5791 no . 3_767
H34C C26 3.5034 no . 3_767
H34C H1 3.1519 no . 3_767
H34C H20 3.1914 no . 3_767
H34C H24B 2.7237 no . 3_767
H34C H26A 2.5361 no . 3_767
H34C H34A 3.4580 no . 3_767
H36 C30 3.2079 no . 2_646
H36 H4 3.1747 no . .
H36 H30A 3.0869 no . 2_646
H36 H30B 2.7970 no . 2_646
H36 H30C 3.2111 no . 2_646
H38 C22 3.3729 no . .
H38 H3 3.5837 no . .
H38 H9 3.2278 no . 4_554
H38 H14C 3.3163 no . 4_554
H38 H22A 2.7443 no . .
H38 H22C 3.1314 no . .
H38 H27A 3.4348 no . 4_554
H38 H27B 3.3215 no . 4_554
H38 H28C 3.4937 no . 4_554
H40 C14 3.4095 no . 1_655
H40 H3 3.4072 no . .
H40 H14A 2.4356 no . 1_655
H44 H26B 2.8550 no . 4_554
H46 F20 3.3100 no . 1_655
H46 C8 3.5001 no . 1_655
H46 C9 3.3688 no . 1_655
H46 C13 3.5883 no . 1_655
H46 H9 3.2947 no . 1_655
H46 H13A 2.8462 no . 1_655
H52 H26B 3.0981 no . 4_554
H52 H27B 3.3809 no . 4_554
H52 H28B 3.3537 no . 4_554
H52 H30C 3.3779 no . 2_646
H54 H20 3.5887 no . 2_746
H54 H23B 3.3478 no . 2_746
H54 H30C 3.5073 no . 2_646
H56 F21 2.7462 no . 3_757
H60 H30A 2.8588 no . 2_646
H60 H31A 3.2910 no . 2_646
H62 F16 2.6391 no . 3_757
H62 F17 3.5970 no . 3_757
H62 C13 3.5295 no . .
H62 H13A 3.3080 no . .
H62 H13C 2.9614 no . .
H62 H32C 3.2997 no . 4_555
H64 C14 3.3697 no . 1_655
H64 H3 3.4589 no . .
H64 H4 3.4812 no . .
H64 H14A 2.7838 no . 1_655
H64 H14C 3.1015 no . 1_655
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_david01
_database_code_depnum_ccdc_archive 'CCDC 1055364'
_audit_update_record             
;
2015-03-21 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C46 H38 B F24 O P Si'
_chemical_formula_moiety         'C46 H38 B F24 O P Si'
_chemical_formula_weight         1132.64
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   16.929(3)
_cell_length_b                   18.161(3)
_cell_length_c                   16.113(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.045(4)
_cell_angle_gamma                90.0000
_cell_volume                     4916.5(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10995
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2288.00
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_T_max  1.000

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            40288
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             10995
_reflns_number_gt                7427
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0949
_refine_ls_wR_factor_ref         0.3038
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10995
_refine_ls_number_parameters     667
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1757P)²+3.4362P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.580
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.0817 0.0704
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
P1 P 0.25972(6) 0.59788(6) 0.45752(6) 0.0473(3) Uani 1.0 4 d . . .
Si1 Si 0.30725(6) 0.66217(6) 0.28936(7) 0.0488(3) Uani 1.0 4 d . . .
F1 F 0.36696(18) 0.82786(15) 0.44677(19) 0.0787(9) Uani 1.0 4 d . . .
F2 F 0.49022(17) 0.83603(16) 0.4899(3) 0.0923(11) Uani 1.0 4 d . . .
F3 F 0.4093(3) 0.80260(14) 0.57233(18) 0.0809(9) Uani 1.0 4 d . . .
F4 F 0.58043(13) 1.04276(17) 0.69064(19) 0.0736(8) Uani 1.0 4 d . . .
F5 F 0.49033(17) 1.03186(16) 0.77165(15) 0.0698(8) Uani 1.0 4 d . . .
F6 F 0.49967(15) 1.13132(13) 0.70433(18) 0.0661(7) Uani 1.0 4 d . . .
F7 F 0.08802(17) 1.1292(2) 0.77877(19) 0.0859(10) Uani 1.0 4 d . . .
F8 F 0.2044(3) 1.0891(3) 0.79355(19) 0.1084(14) Uani 1.0 4 d . . .
F9 F 0.1830(3) 1.1995(2) 0.82225(19) 0.1064(13) Uani 1.0 4 d . . .
F10 F 0.1455(3) 1.36473(18) 0.4913(3) 0.1130(14) Uani 1.0 4 d . . .
F11 F 0.0430(3) 1.3062(3) 0.4641(3) 0.1223(15) Uani 1.0 4 d . . .
F12 F 0.0639(6) 1.3591(4) 0.5801(4) 0.255(5) Uani 1.0 4 d . . .
F13 F 0.48932(18) 1.32175(16) 0.3789(3) 0.0850(10) Uani 1.0 4 d . . .
F14 F 0.4271(5) 1.3277(3) 0.4821(3) 0.187(4) Uani 1.0 4 d . . .
F15 F 0.3793(3) 1.37400(18) 0.3635(4) 0.1324(19) Uani 1.0 4 d . . .
F16 F 0.3311(4) 1.1805(3) 0.1300(3) 0.161(3) Uani 1.0 4 d . . .
F17 F 0.4037(3) 1.0957(3) 0.1727(3) 0.1105(13) Uani 1.0 4 d . . .
F18 F 0.2822(4) 1.0828(5) 0.1626(3) 0.215(4) Uani 1.0 4 d . . .
F19 F 0.01452(15) 1.13179(14) 0.25469(18) 0.0683(8) Uani 1.0 4 d . . .
F20 F 0.02334(19) 1.02752(18) 0.19584(16) 0.0791(9) Uani 1.0 4 d . . .
F21 F -0.06991(14) 1.04740(17) 0.27055(19) 0.0744(8) Uani 1.0 4 d . . .
F22 F 0.07089(19) 0.81487(13) 0.44411(19) 0.0719(8) Uani 1.0 4 d . . .
F23 F -0.01602(15) 0.87532(15) 0.5008(2) 0.0724(8) Uani 1.0 4 d . . .
F24 F 0.10066(18) 0.86312(16) 0.56468(17) 0.0761(9) Uani 1.0 4 d . . .
O1 O 0.2967(3) 0.6360(3) 0.3870(2) 0.0804(11) Uani 1.0 4 d . . .
C1 C 0.2806(3) 0.5841(3) 0.2197(4) 0.0648(12) Uani 1.0 4 d . . .
C2 C 0.4138(3) 0.6860(4) 0.2940(4) 0.0780(15) Uani 1.0 4 d . . .
C3 C 0.2407(3) 0.7420(3) 0.2672(3) 0.0523(9) Uani 1.0 4 d . . .
C4 C 0.2697(4) 0.8139(3) 0.2740(3) 0.0740(14) Uani 1.0 4 d . . .
C5 C 0.2171(7) 0.8729(4) 0.2600(4) 0.114(3) Uani 1.0 4 d . . .
C6 C 0.1364(6) 0.8600(5) 0.2369(5) 0.106(3) Uani 1.0 4 d . . .
C7 C 0.1072(4) 0.7892(4) 0.2275(4) 0.0914(19) Uani 1.0 4 d . . .
C8 C 0.1593(3) 0.7316(3) 0.2428(4) 0.0668(12) Uani 1.0 4 d . . .
C9 C 0.1563(3) 0.5803(3) 0.4275(4) 0.0699(13) Uani 1.0 4 d . . .
C10 C 0.1142(3) 0.5512(3) 0.4984(5) 0.0844(17) Uani 1.0 4 d . . .
C11 C 0.3102(3) 0.5131(3) 0.4813(4) 0.0696(13) Uani 1.0 4 d . . .
C12 C 0.3994(3) 0.5238(3) 0.5056(5) 0.0825(16) Uani 1.0 4 d . . .
C13 C 0.2733(3) 0.6575(3) 0.5437(3) 0.0629(11) Uani 1.0 4 d . . .
C14 C 0.2230(4) 0.7272(3) 0.5300(5) 0.0874(17) Uani 1.0 4 d . . .
C15 C 0.32848(18) 1.04016(17) 0.52765(19) 0.0338(7) Uani 1.0 4 d . . .
C16 C 0.34351(18) 0.96891(18) 0.50053(19) 0.0356(7) Uani 1.0 4 d . . .
C17 C 0.40796(19) 0.92794(17) 0.5363(2) 0.0352(7) Uani 1.0 4 d . . .
C18 C 0.46167(19) 0.95640(19) 0.6006(2) 0.0387(7) Uani 1.0 4 d . . .
C19 C 0.44855(19) 1.02767(18) 0.6275(2) 0.0381(7) Uani 1.0 4 d . . .
C20 C 0.38349(19) 1.06826(18) 0.5924(2) 0.0376(7) Uani 1.0 4 d . . .
C21 C 0.4184(3) 0.8500(2) 0.5102(3) 0.0454(8) Uani 1.0 4 d . . .
C22 C 0.5040(2) 1.0582(3) 0.6975(3) 0.0477(9) Uani 1.0 4 d . . .
C23 C 0.21691(18) 1.14595(18) 0.5462(2) 0.0363(7) Uani 1.0 4 d . . .
C24 C 0.21038(19) 1.12625(18) 0.6293(2) 0.0383(7) Uani 1.0 4 d . . .
C25 C 0.1690(2) 1.1700(2) 0.6797(3) 0.0444(8) Uani 1.0 4 d . . .
C26 C 0.1314(3) 1.2340(3) 0.6489(3) 0.0539(10) Uani 1.0 4 d . . .
C27 C 0.1373(3) 1.2542(2) 0.5679(3) 0.0529(9) Uani 1.0 4 d . . .
C28 C 0.1792(2) 1.21079(19) 0.5174(3) 0.0436(8) Uani 1.0 4 d . . .
C29 C 0.1619(3) 1.1476(3) 0.7678(3) 0.0523(9) Uani 1.0 4 d . . .
C30 C 0.0970(4) 1.3223(3) 0.5295(4) 0.0823(16) Uani 1.0 4 d . . .
C31 C 0.29839(19) 1.13970(18) 0.4119(2) 0.0389(7) Uani 1.0 4 d . . .
C32 C 0.3375(3) 1.2058(2) 0.4330(3) 0.0452(8) Uani 1.0 4 d . . .
C33 C 0.3759(3) 1.2462(3) 0.3763(3) 0.0540(10) Uani 1.0 4 d . . .
C34 C 0.3763(3) 1.2217(3) 0.2957(3) 0.0559(10) Uani 1.0 4 d . . .
C35 C 0.3381(3) 1.1561(3) 0.2729(3) 0.0522(10) Uani 1.0 4 d . . .
C36 C 0.3009(2) 1.1152(2) 0.3300(3) 0.0425(8) Uani 1.0 4 d . . .
C37 C 0.4170(4) 1.3166(3) 0.4017(4) 0.0739(14) Uani 1.0 4 d . . .
C38 C 0.3389(3) 1.1287(4) 0.1863(3) 0.0650(12) Uani 1.0 4 d . . .
C39 C 0.18017(18) 1.04327(17) 0.43933(19) 0.0344(7) Uani 1.0 4 d . . .
C40 C 0.12970(19) 1.06777(19) 0.3697(2) 0.0384(7) Uani 1.0 4 d . . .
C41 C 0.05943(19) 1.03205(19) 0.3411(3) 0.0411(8) Uani 1.0 4 d . . .
C42 C 0.0363(2) 0.9689(2) 0.3800(3) 0.0420(8) Uani 1.0 4 d . . .
C43 C 0.08549(19) 0.94342(18) 0.4496(2) 0.0381(7) Uani 1.0 4 d . . .
C44 C 0.15509(19) 0.98013(18) 0.4785(2) 0.0374(7) Uani 1.0 4 d . . .
C45 C 0.0076(3) 1.0603(3) 0.2654(3) 0.0516(9) Uani 1.0 4 d . . .
C46 C 0.0613(3) 0.8750(2) 0.4905(3) 0.0491(9) Uani 1.0 4 d . . .
B1 B 0.2565(2) 1.0914(2) 0.4809(3) 0.0342(7) Uani 1.0 4 d . . .
H1A H 0.2253 0.5698 0.2234 0.0778 Uiso 1.0 4 calc R . .
H1B H 0.3158 0.5425 0.2365 0.0778 Uiso 1.0 4 calc R . .
H1C H 0.2864 0.5981 0.1621 0.0778 Uiso 1.0 4 calc R . .
H2A H 0.4462 0.6425 0.3106 0.0936 Uiso 1.0 4 calc R . .
H2B H 0.4267 0.7254 0.3349 0.0936 Uiso 1.0 4 calc R . .
H2C H 0.4250 0.7027 0.2388 0.0936 Uiso 1.0 4 calc R . .
H4 H 0.3250 0.8226 0.2881 0.0888 Uiso 1.0 4 calc R . .
H5 H 0.2364 0.9219 0.2662 0.1374 Uiso 1.0 4 calc R . .
H6 H 0.1010 0.9005 0.2276 0.1266 Uiso 1.0 4 calc R . .
H7 H 0.0522 0.7806 0.2109 0.1097 Uiso 1.0 4 calc R . .
H8 H 0.1393 0.6827 0.2366 0.0802 Uiso 1.0 4 calc R . .
H9A H 0.1301 0.6264 0.4062 0.0839 Uiso 1.0 4 calc R . .
H9B H 0.1507 0.5440 0.3813 0.0839 Uiso 1.0 4 calc R . .
H10A H 0.1190 0.5870 0.5442 0.1012 Uiso 1.0 4 calc R . .
H10B H 0.1385 0.5044 0.5184 0.1012 Uiso 1.0 4 calc R . .
H10C H 0.0578 0.5432 0.4784 0.1012 Uiso 1.0 4 calc R . .
H11A H 0.2874 0.4887 0.5279 0.0836 Uiso 1.0 4 calc R . .
H11B H 0.3015 0.4803 0.4319 0.0836 Uiso 1.0 4 calc R . .
H12A H 0.4083 0.5556 0.5550 0.0989 Uiso 1.0 4 calc R . .
H12B H 0.4225 0.5467 0.4591 0.0989 Uiso 1.0 4 calc R . .
H12C H 0.4246 0.4759 0.5183 0.0989 Uiso 1.0 4 calc R . .
H13A H 0.2591 0.6314 0.5937 0.0755 Uiso 1.0 4 calc R . .
H13B H 0.3302 0.6714 0.5546 0.0755 Uiso 1.0 4 calc R . .
H14A H 0.1666 0.7138 0.5193 0.1049 Uiso 1.0 4 calc R . .
H14B H 0.2383 0.7543 0.4818 0.1049 Uiso 1.0 4 calc R . .
H14C H 0.2317 0.7583 0.5800 0.1049 Uiso 1.0 4 calc R . .
H16 H 0.3085 0.9479 0.4562 0.0427 Uiso 1.0 4 calc R . .
H18 H 0.5057 0.9282 0.6251 0.0465 Uiso 1.0 4 calc R . .
H20 H 0.3759 1.1165 0.6127 0.0451 Uiso 1.0 4 calc R . .
H24 H 0.2348 1.0822 0.6513 0.0460 Uiso 1.0 4 calc R . .
H26 H 0.1022 1.2633 0.6833 0.0647 Uiso 1.0 4 calc R . .
H28 H 0.1823 1.2259 0.4615 0.0523 Uiso 1.0 4 calc R . .
H32 H 0.3379 1.2241 0.4883 0.0543 Uiso 1.0 4 calc R . .
H34 H 0.4021 1.2491 0.2566 0.0670 Uiso 1.0 4 calc R . .
H36 H 0.2767 1.0696 0.3130 0.0510 Uiso 1.0 4 calc R . .
H40 H 0.1441 1.1105 0.3410 0.0460 Uiso 1.0 4 calc R . .
H42 H -0.0115 0.9438 0.3598 0.0504 Uiso 1.0 4 calc R . .
H44 H 0.1870 0.9618 0.5267 0.0448 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
P1 O1 1.529(4) yes . .
P1 C9 1.787(5) yes . .
P1 C11 1.780(5) yes . .
P1 C13 1.754(5) yes . .
Si1 O1 1.674(4) yes . .
Si1 C1 1.830(5) yes . .
Si1 C2 1.847(5) yes . .
Si1 C3 1.844(5) yes . .
F1 C21 1.321(5) yes . .
F2 C21 1.322(5) yes . .
F3 C21 1.344(5) yes . .
F4 C22 1.342(5) yes . .
F5 C22 1.333(5) yes . .
F6 C22 1.335(5) yes . .
F7 C29 1.328(5) yes . .
F8 C29 1.321(6) yes . .
F9 C29 1.309(6) yes . .
F10 C30 1.331(8) yes . .
F11 C30 1.340(8) yes . .
F12 C30 1.240(10) yes . .
F13 C37 1.324(7) yes . .
F14 C37 1.302(8) yes . .
F15 C37 1.332(7) yes . .
F16 C38 1.303(7) yes . .
F17 C38 1.291(7) yes . .
F18 C38 1.294(9) yes . .
F19 C45 1.316(5) yes . .
F20 C45 1.325(5) yes . .
F21 C45 1.346(5) yes . .
F22 C46 1.345(5) yes . .
F23 C46 1.339(5) yes . .
F24 C46 1.312(5) yes . .
C3 C4 1.395(7) yes . .
C3 C8 1.400(6) yes . .
C4 C5 1.393(10) yes . .
C5 C6 1.391(14) yes . .
C6 C7 1.379(11) yes . .
C7 C8 1.372(9) yes . .
C9 C10 1.514(9) yes . .
C11 C12 1.525(7) yes . .
C13 C14 1.527(8) yes . .
C15 C16 1.399(5) yes . .
C15 C20 1.406(5) yes . .
C15 B1 1.641(5) yes . .
C16 C17 1.386(5) yes . .
C17 C18 1.391(5) yes . .
C17 C21 1.493(5) yes . .
C18 C19 1.392(5) yes . .
C19 C20 1.387(5) yes . .
C19 C22 1.483(5) yes . .
C23 C24 1.403(5) yes . .
C23 C28 1.392(5) yes . .
C23 B1 1.647(5) yes . .
C24 C25 1.386(5) yes . .
C25 C26 1.388(6) yes . .
C25 C29 1.494(6) yes . .
C26 C27 1.371(6) yes . .
C27 C28 1.388(6) yes . .
C27 C30 1.509(7) yes . .
C31 C32 1.392(5) yes . .
C31 C36 1.397(5) yes . .
C31 B1 1.645(5) yes . .
C32 C33 1.394(6) yes . .
C33 C34 1.374(7) yes . .
C33 C37 1.488(7) yes . .
C34 C35 1.383(6) yes . .
C35 C36 1.393(6) yes . .
C35 C38 1.482(7) yes . .
C39 C40 1.397(5) yes . .
C39 C44 1.400(5) yes . .
C39 B1 1.634(5) yes . .
C40 C41 1.383(5) yes . .
C41 C42 1.387(5) yes . .
C41 C45 1.503(5) yes . .
C42 C43 1.392(5) yes . .
C43 C44 1.384(5) yes . .
C43 C46 1.488(6) yes . .
C1 H1A 0.980 no . .
C1 H1B 0.980 no . .
C1 H1C 0.980 no . .
C2 H2A 0.980 no . .
C2 H2B 0.980 no . .
C2 H2C 0.980 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C9 H9A 0.990 no . .
C9 H9B 0.990 no . .
C10 H10A 0.980 no . .
C10 H10B 0.980 no . .
C10 H10C 0.980 no . .
C11 H11A 0.990 no . .
C11 H11B 0.990 no . .
C12 H12A 0.980 no . .
C12 H12B 0.980 no . .
C12 H12C 0.980 no . .
C13 H13A 0.990 no . .
C13 H13B 0.990 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C16 H16 0.950 no . .
C18 H18 0.950 no . .
C20 H20 0.950 no . .
C24 H24 0.950 no . .
C26 H26 0.950 no . .
C28 H28 0.950 no . .
C32 H32 0.950 no . .
C34 H34 0.950 no . .
C36 H36 0.950 no . .
C40 H40 0.950 no . .
C42 H42 0.950 no . .
C44 H44 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 P1 C9 110.9(3) yes . . .
O1 P1 C11 108.8(3) yes . . .
O1 P1 C13 106.4(3) yes . . .
C9 P1 C11 109.4(3) yes . . .
C9 P1 C13 110.7(3) yes . . .
C11 P1 C13 110.5(3) yes . . .
O1 Si1 C1 108.1(3) yes . . .
O1 Si1 C2 104.2(3) yes . . .
O1 Si1 C3 105.7(2) yes . . .
C1 Si1 C2 111.8(3) yes . . .
C1 Si1 C3 113.1(2) yes . . .
C2 Si1 C3 113.2(3) yes . . .
P1 O1 Si1 158.1(3) yes . . .
Si1 C3 C4 121.4(4) yes . . .
Si1 C3 C8 120.4(4) yes . . .
C4 C3 C8 118.3(5) yes . . .
C3 C4 C5 119.7(6) yes . . .
C4 C5 C6 120.1(7) yes . . .
C5 C6 C7 120.9(8) yes . . .
C6 C7 C8 118.5(7) yes . . .
C3 C8 C7 122.5(5) yes . . .
P1 C9 C10 113.2(4) yes . . .
P1 C11 C12 112.3(4) yes . . .
P1 C13 C14 112.3(4) yes . . .
C16 C15 C20 116.0(3) yes . . .
C16 C15 B1 122.3(3) yes . . .
C20 C15 B1 121.4(3) yes . . .
C15 C16 C17 122.0(3) yes . . .
C16 C17 C18 121.3(3) yes . . .
C16 C17 C21 120.4(3) yes . . .
C18 C17 C21 118.2(3) yes . . .
C17 C18 C19 117.6(3) yes . . .
C18 C19 C20 121.1(3) yes . . .
C18 C19 C22 118.3(3) yes . . .
C20 C19 C22 120.5(3) yes . . .
C15 C20 C19 122.0(3) yes . . .
F1 C21 F2 106.8(4) yes . . .
F1 C21 F3 104.8(3) yes . . .
F1 C21 C17 114.6(3) yes . . .
F2 C21 F3 104.7(4) yes . . .
F2 C21 C17 113.3(3) yes . . .
F3 C21 C17 111.6(4) yes . . .
F4 C22 F5 105.9(3) yes . . .
F4 C22 F6 106.1(3) yes . . .
F4 C22 C19 112.7(4) yes . . .
F5 C22 F6 105.4(4) yes . . .
F5 C22 C19 112.6(4) yes . . .
F6 C22 C19 113.5(3) yes . . .
C24 C23 C28 116.6(4) yes . . .
C24 C23 B1 122.8(3) yes . . .
C28 C23 B1 120.2(3) yes . . .
C23 C24 C25 121.2(3) yes . . .
C24 C25 C26 120.8(4) yes . . .
C24 C25 C29 120.4(4) yes . . .
C26 C25 C29 118.8(4) yes . . .
C25 C26 C27 118.7(4) yes . . .
C26 C27 C28 120.6(4) yes . . .
C26 C27 C30 121.8(5) yes . . .
C28 C27 C30 117.6(5) yes . . .
C23 C28 C27 122.1(4) yes . . .
F7 C29 F8 104.0(4) yes . . .
F7 C29 F9 106.0(4) yes . . .
F7 C29 C25 112.4(4) yes . . .
F8 C29 F9 106.0(4) yes . . .
F8 C29 C25 114.5(4) yes . . .
F9 C29 C25 113.2(4) yes . . .
F10 C30 F11 99.3(5) yes . . .
F10 C30 F12 110.3(6) yes . . .
F10 C30 C27 113.0(6) yes . . .
F11 C30 F12 108.3(7) yes . . .
F11 C30 C27 112.0(5) yes . . .
F12 C30 C27 113.1(6) yes . . .
C32 C31 C36 115.9(4) yes . . .
C32 C31 B1 121.7(3) yes . . .
C36 C31 B1 122.3(3) yes . . .
C31 C32 C33 122.7(4) yes . . .
C32 C33 C34 120.3(4) yes . . .
C32 C33 C37 120.9(5) yes . . .
C34 C33 C37 118.8(5) yes . . .
C33 C34 C35 118.4(4) yes . . .
C34 C35 C36 121.2(4) yes . . .
C34 C35 C38 118.8(4) yes . . .
C36 C35 C38 120.0(4) yes . . .
C31 C36 C35 121.6(4) yes . . .
F13 C37 F14 104.6(6) yes . . .
F13 C37 F15 102.9(5) yes . . .
F13 C37 C33 113.6(5) yes . . .
F14 C37 F15 109.6(5) yes . . .
F14 C37 C33 114.0(5) yes . . .
F15 C37 C33 111.4(5) yes . . .
F16 C38 F17 103.4(5) yes . . .
F16 C38 F18 104.5(5) yes . . .
F16 C38 C35 113.7(5) yes . . .
F17 C38 F18 105.3(6) yes . . .
F17 C38 C35 115.0(4) yes . . .
F18 C38 C35 113.8(5) yes . . .
C40 C39 C44 115.7(3) yes . . .
C40 C39 B1 122.3(3) yes . . .
C44 C39 B1 121.4(3) yes . . .
C39 C40 C41 122.3(4) yes . . .
C40 C41 C42 121.1(3) yes . . .
C40 C41 C45 120.2(4) yes . . .
C42 C41 C45 118.7(3) yes . . .
C41 C42 C43 117.7(3) yes . . .
C42 C43 C44 120.8(4) yes . . .
C42 C43 C46 117.7(3) yes . . .
C44 C43 C46 121.5(3) yes . . .
C39 C44 C43 122.4(3) yes . . .
F19 C45 F20 107.6(4) yes . . .
F19 C45 F21 106.4(4) yes . . .
F19 C45 C41 113.0(4) yes . . .
F20 C45 F21 105.8(4) yes . . .
F20 C45 C41 112.0(4) yes . . .
F21 C45 C41 111.5(4) yes . . .
F22 C46 F23 104.9(4) yes . . .
F22 C46 F24 106.9(4) yes . . .
F22 C46 C43 111.9(4) yes . . .
F23 C46 F24 106.5(4) yes . . .
F23 C46 C43 112.2(3) yes . . .
F24 C46 C43 113.9(4) yes . . .
C15 B1 C23 112.7(3) yes . . .
C15 B1 C31 104.8(3) yes . . .
C15 B1 C39 113.0(3) yes . . .
C23 B1 C31 110.7(3) yes . . .
C23 B1 C39 102.7(3) yes . . .
C31 B1 C39 113.1(3) yes . . .
Si1 C1 H1A 109.481 no . . .
Si1 C1 H1B 109.471 no . . .
Si1 C1 H1C 109.474 no . . .
H1A C1 H1B 109.470 no . . .
H1A C1 H1C 109.466 no . . .
H1B C1 H1C 109.466 no . . .
Si1 C2 H2A 109.475 no . . .
Si1 C2 H2B 109.471 no . . .
Si1 C2 H2C 109.468 no . . .
H2A C2 H2B 109.471 no . . .
H2A C2 H2C 109.466 no . . .
H2B C2 H2C 109.477 no . . .
C3 C4 H4 120.141 no . . .
C5 C4 H4 120.136 no . . .
C4 C5 H5 119.966 no . . .
C6 C5 H5 119.974 no . . .
C5 C6 H6 119.543 no . . .
C7 C6 H6 119.537 no . . .
C6 C7 H7 120.748 no . . .
C8 C7 H7 120.753 no . . .
C3 C8 H8 118.763 no . . .
C7 C8 H8 118.764 no . . .
P1 C9 H9A 108.932 no . . .
P1 C9 H9B 108.926 no . . .
C10 C9 H9A 108.937 no . . .
C10 C9 H9B 108.916 no . . .
H9A C9 H9B 107.751 no . . .
C9 C10 H10A 109.468 no . . .
C9 C10 H10B 109.487 no . . .
C9 C10 H10C 109.474 no . . .
H10A C10 H10B 109.462 no . . .
H10A C10 H10C 109.460 no . . .
H10B C10 H10C 109.475 no . . .
P1 C11 H11A 109.152 no . . .
P1 C11 H11B 109.150 no . . .
C12 C11 H11A 109.147 no . . .
C12 C11 H11B 109.145 no . . .
H11A C11 H11B 107.856 no . . .
C11 C12 H12A 109.472 no . . .
C11 C12 H12B 109.479 no . . .
C11 C12 H12C 109.484 no . . .
H12A C12 H12B 109.460 no . . .
H12A C12 H12C 109.463 no . . .
H12B C12 H12C 109.469 no . . .
P1 C13 H13A 109.123 no . . .
P1 C13 H13B 109.123 no . . .
C14 C13 H13A 109.131 no . . .
C14 C13 H13B 109.142 no . . .
H13A C13 H13B 107.871 no . . .
C13 C14 H14A 109.468 no . . .
C13 C14 H14B 109.474 no . . .
C13 C14 H14C 109.466 no . . .
H14A C14 H14B 109.470 no . . .
H14A C14 H14C 109.473 no . . .
H14B C14 H14C 109.478 no . . .
C15 C16 H16 118.979 no . . .
C17 C16 H16 118.982 no . . .
C17 C18 H18 121.202 no . . .
C19 C18 H18 121.210 no . . .
C15 C20 H20 118.990 no . . .
C19 C20 H20 118.979 no . . .
C23 C24 H24 119.389 no . . .
C25 C24 H24 119.404 no . . .
C25 C26 H26 120.646 no . . .
C27 C26 H26 120.647 no . . .
C23 C28 H28 118.941 no . . .
C27 C28 H28 118.949 no . . .
C31 C32 H32 118.649 no . . .
C33 C32 H32 118.662 no . . .
C33 C34 H34 120.817 no . . .
C35 C34 H34 120.810 no . . .
C31 C36 H36 119.219 no . . .
C35 C36 H36 119.224 no . . .
C39 C40 H40 118.836 no . . .
C41 C40 H40 118.850 no . . .
C41 C42 H42 121.170 no . . .
C43 C42 H42 121.157 no . . .
C39 C44 H44 118.811 no . . .
C43 C44 H44 118.812 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 P1 C9 C10 -172.9(3) no . . . .
C9 P1 O1 Si1 -23.1(9) no . . . .
O1 P1 C11 C12 57.4(4) no . . . .
C11 P1 O1 Si1 97.2(8) no . . . .
O1 P1 C13 C14 68.9(4) no . . . .
C13 P1 O1 Si1 -143.6(8) no . . . .
C9 P1 C11 C12 178.7(4) no . . . .
C11 P1 C9 C10 67.1(4) no . . . .
C9 P1 C13 C14 -51.7(4) no . . . .
C13 P1 C9 C10 -55.0(4) no . . . .
C11 P1 C13 C14 -173.1(3) no . . . .
C13 P1 C11 C12 -59.1(5) no . . . .
C1 Si1 O1 P1 -39.0(8) no . . . .
C2 Si1 O1 P1 -158.1(8) no . . . .
O1 Si1 C3 C4 99.0(3) no . . . .
O1 Si1 C3 C8 -81.2(3) no . . . .
C3 Si1 O1 P1 82.3(8) no . . . .
C1 Si1 C3 C4 -143.0(3) no . . . .
C1 Si1 C3 C8 36.8(4) no . . . .
C2 Si1 C3 C4 -14.5(4) no . . . .
C2 Si1 C3 C8 165.3(3) no . . . .
Si1 C3 C4 C5 -177.5(3) no . . . .
Si1 C3 C8 C7 178.5(3) no . . . .
C4 C3 C8 C7 -1.7(7) no . . . .
C8 C3 C4 C5 2.7(7) no . . . .
C3 C4 C5 C6 -1.9(9) no . . . .
C4 C5 C6 C7 -0.1(10) no . . . .
C5 C6 C7 C8 1.1(10) no . . . .
C6 C7 C8 C3 -0.2(9) no . . . .
C16 C15 C20 C19 -0.3(5) no . . . .
C20 C15 C16 C17 1.1(5) no . . . .
C16 C15 B1 C23 147.0(3) no . . . .
C16 C15 B1 C31 -92.5(4) no . . . .
C16 C15 B1 C39 31.1(5) no . . . .
B1 C15 C16 C17 175.1(3) no . . . .
C20 C15 B1 C23 -39.3(4) no . . . .
C20 C15 B1 C31 81.2(4) no . . . .
C20 C15 B1 C39 -155.2(3) no . . . .
B1 C15 C20 C19 -174.4(3) no . . . .
C15 C16 C17 C18 -0.9(5) no . . . .
C15 C16 C17 C21 175.2(3) no . . . .
C16 C17 C18 C19 -0.2(5) no . . . .
C16 C17 C21 F1 6.2(5) no . . . .
C16 C17 C21 F2 129.2(4) no . . . .
C16 C17 C21 F3 -112.8(4) no . . . .
C18 C17 C21 F1 -177.6(3) no . . . .
C18 C17 C21 F2 -54.5(5) no . . . .
C18 C17 C21 F3 63.4(4) no . . . .
C21 C17 C18 C19 -176.4(3) no . . . .
C17 C18 C19 C20 1.0(5) no . . . .
C17 C18 C19 C22 178.4(3) no . . . .
C18 C19 C20 C15 -0.8(6) no . . . .
C18 C19 C22 F4 42.8(5) no . . . .
C18 C19 C22 F5 -76.8(4) no . . . .
C18 C19 C22 F6 163.5(3) no . . . .
C20 C19 C22 F4 -139.8(4) no . . . .
C20 C19 C22 F5 100.5(4) no . . . .
C20 C19 C22 F6 -19.2(5) no . . . .
C22 C19 C20 C15 -178.1(3) no . . . .
C24 C23 C28 C27 0.1(5) no . . . .
C28 C23 C24 C25 -0.6(5) no . . . .
C24 C23 B1 C15 -33.0(4) no . . . .
C24 C23 B1 C31 -150.0(3) no . . . .
C24 C23 B1 C39 88.9(4) no . . . .
B1 C23 C24 C25 -172.8(3) no . . . .
C28 C23 B1 C15 155.1(3) no . . . .
C28 C23 B1 C31 38.0(4) no . . . .
C28 C23 B1 C39 -83.0(4) no . . . .
B1 C23 C28 C27 172.6(3) no . . . .
C23 C24 C25 C26 1.2(5) no . . . .
C23 C24 C25 C29 179.3(3) no . . . .
C24 C25 C26 C27 -1.3(6) no . . . .
C24 C25 C29 F7 -111.7(4) no . . . .
C24 C25 C29 F8 6.6(5) no . . . .
C24 C25 C29 F9 128.3(4) no . . . .
C26 C25 C29 F7 66.5(5) no . . . .
C26 C25 C29 F8 -175.2(4) no . . . .
C26 C25 C29 F9 -53.5(5) no . . . .
C29 C25 C26 C27 -179.4(3) no . . . .
C25 C26 C27 C28 0.8(6) no . . . .
C25 C26 C27 C30 178.9(3) no . . . .
C26 C27 C28 C23 -0.2(6) no . . . .
C26 C27 C30 F10 130.8(5) no . . . .
C26 C27 C30 F11 -118.1(5) no . . . .
C26 C27 C30 F12 4.6(7) no . . . .
C28 C27 C30 F10 -51.1(6) no . . . .
C28 C27 C30 F11 60.1(7) no . . . .
C28 C27 C30 F12 -177.2(4) no . . . .
C30 C27 C28 C23 -178.5(4) no . . . .
C32 C31 C36 C35 -2.1(5) no . . . .
C36 C31 C32 C33 1.0(5) no . . . .
C32 C31 B1 C15 -85.7(4) no . . . .
C32 C31 B1 C23 36.1(4) no . . . .
C32 C31 B1 C39 150.8(3) no . . . .
B1 C31 C32 C33 177.5(3) no . . . .
C36 C31 B1 C15 90.6(4) no . . . .
C36 C31 B1 C23 -147.6(3) no . . . .
C36 C31 B1 C39 -32.9(4) no . . . .
B1 C31 C36 C35 -178.6(3) no . . . .
C31 C32 C33 C34 0.3(6) no . . . .
C31 C32 C33 C37 -180.0(3) no . . . .
C32 C33 C34 C35 -0.4(6) no . . . .
C32 C33 C37 F13 132.9(5) no . . . .
C32 C33 C37 F14 13.2(7) no . . . .
C32 C33 C37 F15 -111.5(5) no . . . .
C34 C33 C37 F13 -47.4(6) no . . . .
C34 C33 C37 F14 -167.1(4) no . . . .
C34 C33 C37 F15 68.3(6) no . . . .
C37 C33 C34 C35 179.8(4) no . . . .
C33 C34 C35 C36 -0.7(6) no . . . .
C33 C34 C35 C38 -179.3(4) no . . . .
C34 C35 C36 C31 2.0(6) no . . . .
C34 C35 C38 F16 -38.8(6) no . . . .
C34 C35 C38 F17 80.1(6) no . . . .
C34 C35 C38 F18 -158.3(4) no . . . .
C36 C35 C38 F16 142.6(4) no . . . .
C36 C35 C38 F17 -98.5(5) no . . . .
C36 C35 C38 F18 23.1(6) no . . . .
C38 C35 C36 C31 -179.4(4) no . . . .
C40 C39 C44 C43 1.0(5) no . . . .
C44 C39 C40 C41 -0.0(5) no . . . .
C40 C39 B1 C15 -152.0(3) no . . . .
C40 C39 B1 C23 86.3(4) no . . . .
C40 C39 B1 C31 -33.1(4) no . . . .
B1 C39 C40 C41 -171.4(3) no . . . .
C44 C39 B1 C15 37.2(4) no . . . .
C44 C39 B1 C23 -84.5(4) no . . . .
C44 C39 B1 C31 156.1(3) no . . . .
B1 C39 C44 C43 172.4(3) no . . . .
C39 C40 C41 C42 -1.0(6) no . . . .
C39 C40 C41 C45 -179.4(3) no . . . .
C40 C41 C42 C43 1.1(5) no . . . .
C40 C41 C45 F19 -28.2(5) no . . . .
C40 C41 C45 F20 93.7(4) no . . . .
C40 C41 C45 F21 -148.0(4) no . . . .
C42 C41 C45 F19 153.4(4) no . . . .
C42 C41 C45 F20 -84.8(5) no . . . .
C42 C41 C45 F21 33.5(5) no . . . .
C45 C41 C42 C43 179.5(3) no . . . .
C41 C42 C43 C44 -0.1(5) no . . . .
C41 C42 C43 C46 -179.1(3) no . . . .
C42 C43 C44 C39 -1.0(5) no . . . .
C42 C43 C46 F22 72.2(4) no . . . .
C42 C43 C46 F23 -45.4(5) no . . . .
C42 C43 C46 F24 -166.5(3) no . . . .
C44 C43 C46 F22 -106.8(4) no . . . .
C44 C43 C46 F23 135.6(4) no . . . .
C44 C43 C46 F24 14.5(5) no . . . .
C46 C43 C44 C39 178.0(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
F1 C16 2.748(5) no . .
F2 C16 3.482(5) no . .
F2 C18 2.899(5) no . .
F3 C16 3.374(5) no . .
F3 C18 2.949(5) no . .
F4 C18 2.809(4) no . .
F4 C20 3.542(4) no . .
F5 C18 3.064(5) no . .
F5 C20 3.282(4) no . .
F6 C20 2.750(4) no . .
F7 C24 3.365(5) no . .
F7 C26 2.986(6) no . .
F8 C24 2.746(5) no . .
F9 C24 3.466(5) no . .
F9 C26 2.891(5) no . .
F10 C26 3.505(6) no . .
F10 C28 2.874(5) no . .
F11 C26 3.425(7) no . .
F11 C28 2.928(6) no . .
F12 C26 2.718(8) no . .
F12 C28 3.546(9) no . .
F13 C32 3.515(5) no . .
F13 C34 2.852(5) no . .
F14 C32 2.746(7) no . .
F14 C34 3.583(7) no . .
F15 C32 3.359(6) no . .
F15 C34 2.972(6) no . .
F16 C34 2.789(6) no . .
F16 C36 3.530(6) no . .
F17 C34 3.100(6) no . .
F17 C36 3.265(6) no . .
F18 C34 3.559(8) no . .
F18 C36 2.742(6) no . .
F19 C40 2.775(4) no . .
F19 C42 3.575(5) no . .
F20 C40 3.223(5) no . .
F20 C42 3.134(5) no . .
F21 C40 3.576(4) no . .
F21 C42 2.756(5) no . .
F22 C42 3.014(5) no . .
F22 C44 3.340(5) no . .
F23 C42 2.808(5) no . .
F23 C44 3.521(5) no . .
F24 C42 3.597(5) no . .
F24 C44 2.758(5) no . .
O1 C8 3.535(6) no . .
O1 C12 3.164(7) no . .
O1 C14 3.211(8) no . .
C1 C8 3.423(7) no . .
C2 C4 3.356(8) no . .
C3 C6 2.781(10) no . .
C4 C7 2.798(9) no . .
C5 C8 2.749(9) no . .
C9 C14 3.266(8) no . .
C10 C11 3.434(8) no . .
C10 C13 3.322(7) no . .
C12 C13 3.339(8) no . .
C15 C18 2.851(5) no . .
C15 C24 3.150(5) no . .
C15 C32 3.384(5) no . .
C15 C36 3.442(5) no . .
C15 C44 3.140(5) no . .
C16 C19 2.756(5) no . .
C16 C31 3.461(5) no . .
C16 C39 3.126(5) no . .
C16 C44 3.172(5) no . .
C17 C20 2.752(5) no . .
C20 C23 3.159(5) no . .
C20 C24 3.237(5) no . .
C20 C31 3.345(5) no . .
C20 C32 3.598(5) no . .
C23 C26 2.825(6) no . .
C23 C32 3.096(6) no . .
C23 C40 3.355(5) no . .
C23 C44 3.328(5) no . .
C24 C27 2.758(5) no . .
C24 C39 3.393(5) no . .
C25 C28 2.744(6) no . .
C28 C31 3.078(6) no . .
C28 C32 3.151(6) no . .
C28 C39 3.293(5) no . .
C28 C40 3.553(5) no . .
C31 C34 2.840(6) no . .
C31 C40 3.138(5) no . .
C32 C35 2.735(6) no . .
C33 C36 2.756(6) no . .
C36 C39 3.142(5) no . .
C36 C40 3.164(5) no . .
C39 C42 2.847(5) no . .
C40 C43 2.748(5) no . .
C41 C44 2.745(5) no . .
F1 F4 3.421(5) no . 3_676
F1 F6 3.595(5) no . 3_676
F1 C4 3.066(6) no . .
F1 C14 3.447(7) no . .
F2 F6 3.211(6) no . 3_676
F2 F13 3.552(5) no . 3_676
F2 F14 3.294(6) no . 3_676
F2 C19 3.356(5) no . 3_676
F2 C20 3.169(5) no . 3_676
F2 C22 3.591(6) no . 3_676
F2 C32 3.121(5) no . 3_676
F2 C33 3.288(6) no . 3_676
F2 C37 3.540(6) no . 3_676
F3 F13 2.887(5) no . 3_676
F3 C2 3.569(7) no . 4_565
F3 C13 3.492(6) no . .
F3 C14 3.429(7) no . .
F4 F1 3.421(5) no . 3_676
F4 F17 3.331(6) no . 3_676
F4 C16 3.488(5) no . 3_676
F4 C36 3.541(5) no . 3_676
F5 F13 3.172(5) no . 4_575
F5 F15 3.054(6) no . 4_575
F5 F17 2.999(5) no . 3_676
F6 F1 3.595(5) no . 3_676
F6 F2 3.211(6) no . 3_676
F6 F13 2.965(5) no . 4_575
F6 F15 3.466(7) no . 4_575
F7 F10 3.445(6) no . 4_575
F7 F11 3.381(6) no . 4_575
F7 F20 3.466(5) no . 3_576
F7 F21 3.310(5) no . 3_576
F7 C42 3.581(5) no . 3_576
F8 F10 3.554(6) no . 4_575
F8 F15 3.110(6) no . 4_575
F8 F21 3.437(5) no . 3_576
F9 F10 3.100(6) no . 4_575
F9 F11 3.490(7) no . 4_575
F9 F15 3.568(6) no . 4_575
F9 C28 3.549(5) no . 4_575
F9 C32 3.440(6) no . 4_575
F9 C33 3.420(6) no . 4_575
F10 F7 3.445(6) no . 4_574
F10 F8 3.554(6) no . 4_574
F10 F9 3.100(6) no . 4_574
F10 F18 3.510(7) no . 4_575
F10 C10 3.431(7) no . 1_565
F11 F7 3.381(6) no . 4_574
F11 F9 3.490(7) no . 4_574
F11 F22 3.383(6) no . 3_576
F11 F23 3.386(5) no . 3_576
F12 F19 3.036(7) no . 4_575
F12 F20 2.915(8) no . 4_575
F12 C10 3.522(10) no . 3_576
F12 C45 3.557(8) no . 4_575
F13 F2 3.552(5) no . 3_676
F13 F3 2.887(5) no . 3_676
F13 F5 3.172(5) no . 4_574
F13 F6 2.965(5) no . 4_574
F14 F2 3.294(6) no . 3_676
F14 F16 3.048(9) no . 4_575
F14 F17 3.438(7) no . 4_575
F15 F5 3.054(6) no . 4_574
F15 F6 3.466(7) no . 4_574
F15 F8 3.110(6) no . 4_574
F15 F9 3.568(6) no . 4_574
F15 C11 3.449(7) no . 1_565
F15 C12 3.545(8) no . 1_565
F16 F14 3.048(9) no . 4_574
F16 C27 3.517(8) no . 4_574
F16 C28 3.558(7) no . 4_574
F17 F4 3.331(6) no . 3_676
F17 F5 2.999(5) no . 3_676
F17 F14 3.438(7) no . 4_574
F17 C2 3.482(7) no . 2_655
F17 C12 3.451(8) no . 4_564
F18 F10 3.510(7) no . 4_574
F18 C11 3.482(9) no . 4_564
F19 F12 3.036(7) no . 4_574
F19 C7 3.555(8) no . 2_555
F19 C8 3.459(6) no . 2_555
F20 F7 3.466(5) no . 3_576
F20 F12 2.915(8) no . 4_574
F20 C9 3.555(6) no . 2_555
F21 F7 3.310(5) no . 3_576
F21 F8 3.437(5) no . 3_576
F21 F24 3.209(5) no . 3_576
F21 C9 3.396(6) no . 2_555
F22 F11 3.383(6) no . 3_576
F22 C14 3.195(7) no . .
F23 F11 3.386(5) no . 3_576
F23 C23 3.414(4) no . 3_576
F23 C26 3.524(5) no . 3_576
F23 C27 3.227(5) no . 3_576
F23 C28 3.157(5) no . 3_576
F23 C39 3.391(5) no . 3_576
F23 C40 3.180(5) no . 3_576
F23 C41 3.213(5) no . 3_576
F23 C42 3.461(5) no . 3_576
F23 C44 3.569(5) no . 3_576
F24 F21 3.209(5) no . 3_576
F24 C8 3.389(6) no . 4_565
F24 C14 3.313(7) no . .
C2 F3 3.569(7) no . 4_564
C2 F17 3.482(7) no . 2_645
C4 F1 3.066(6) no . .
C7 F19 3.555(8) no . 2_545
C8 F19 3.459(6) no . 2_545
C8 F24 3.389(6) no . 4_564
C9 F20 3.555(6) no . 2_545
C9 F21 3.396(6) no . 2_545
C10 F10 3.431(7) no . 1_545
C10 F12 3.522(10) no . 3_576
C11 F15 3.449(7) no . 1_545
C11 F18 3.482(9) no . 4_565
C12 F15 3.545(8) no . 1_545
C12 F17 3.451(8) no . 4_565
C12 C12 3.541(8) no . 3_666
C13 F3 3.492(6) no . .
C14 F1 3.447(7) no . .
C14 F3 3.429(7) no . .
C14 F22 3.195(7) no . .
C14 F24 3.313(7) no . .
C16 F4 3.488(5) no . 3_676
C19 F2 3.356(5) no . 3_676
C20 F2 3.169(5) no . 3_676
C22 F2 3.591(6) no . 3_676
C23 F23 3.414(4) no . 3_576
C26 F23 3.524(5) no . 3_576
C27 F16 3.517(8) no . 4_575
C27 F23 3.227(5) no . 3_576
C28 F9 3.549(5) no . 4_574
C28 F16 3.558(7) no . 4_575
C28 F23 3.157(5) no . 3_576
C32 F2 3.121(5) no . 3_676
C32 F9 3.440(6) no . 4_574
C33 F2 3.288(6) no . 3_676
C33 F9 3.420(6) no . 4_574
C36 F4 3.541(5) no . 3_676
C37 F2 3.540(6) no . 3_676
C39 F23 3.391(5) no . 3_576
C40 F23 3.180(5) no . 3_576
C41 F23 3.213(5) no . 3_576
C42 F7 3.581(5) no . 3_576
C42 F23 3.461(5) no . 3_576
C44 F23 3.569(5) no . 3_576
C45 F12 3.557(8) no . 4_574
P1 H10A 2.9120 no . .
P1 H10B 2.9240 no . .
P1 H12A 2.9011 no . .
P1 H12B 2.9051 no . .
P1 H14A 2.8796 no . .
P1 H14B 2.8963 no . .
P1 H14C 3.5825 no . .
Si1 H4 2.9300 no . .
Si1 H8 2.8900 no . .
F1 H16 2.4078 no . .
F2 H18 2.7347 no . .
F3 H16 3.5492 no . .
F3 H18 2.8729 no . .
F4 H18 2.5912 no . .
F5 H18 3.0555 no . .
F5 H20 3.3859 no . .
F6 H20 2.4263 no . .
F7 H24 3.5173 no . .
F7 H26 2.9065 no . .
F8 H24 2.4126 no . .
F9 H26 2.7346 no . .
F10 H28 2.6560 no . .
F11 H28 2.7774 no . .
F12 H26 2.4389 no . .
F13 H34 2.6631 no . .
F14 H32 2.4232 no . .
F15 H32 3.5069 no . .
F15 H34 2.9021 no . .
F16 H34 2.5614 no . .
F17 H34 3.0987 no . .
F17 H36 3.3388 no . .
F18 H36 2.4488 no . .
F19 H40 2.4801 no . .
F20 H40 3.2787 no . .
F20 H42 3.1650 no . .
F21 H42 2.4967 no . .
F22 H42 2.9686 no . .
F22 H44 3.4804 no . .
F23 H42 2.5995 no . .
F24 H44 2.4378 no . .
O1 H1A 3.0130 no . .
O1 H1B 3.0119 no . .
O1 H2A 2.9493 no . .
O1 H2B 2.9380 no . .
O1 H8 3.4795 no . .
O1 H9A 2.8793 no . .
O1 H9B 2.9764 no . .
O1 H11A 3.5244 no . .
O1 H11B 2.9186 no . .
O1 H12A 3.4317 no . .
O1 H12B 2.8120 no . .
O1 H13A 3.4677 no . .
O1 H13B 2.7649 no . .
O1 H14A 3.5411 no . .
O1 H14B 2.8797 no . .
C1 H2A 3.1814 no . .
C1 H2C 3.2443 no . .
C1 H8 3.0274 no . .
C2 H1B 3.1662 no . .
C2 H1C 3.2535 no . .
C2 H4 2.8968 no . .
C3 H1A 3.2089 no . .
C3 H1C 3.2583 no . .
C3 H2B 3.2169 no . .
C3 H2C 3.2880 no . .
C3 H5 3.2687 no . .
C3 H7 3.2856 no . .
C3 H14B 3.4701 no . .
C4 H2B 3.1576 no . .
C4 H2C 3.4186 no . .
C4 H6 3.2663 no . .
C4 H8 3.2534 no . .
C5 H7 3.2704 no . .
C6 H4 3.2695 no . .
C6 H8 3.2198 no . .
C7 H5 3.2641 no . .
C8 H1A 3.1719 no . .
C8 H1C 3.5898 no . .
C8 H4 3.2622 no . .
C8 H6 3.2232 no . .
C8 H9A 3.3371 no . .
C9 H8 3.5755 no . .
C9 H11A 3.0696 no . .
C9 H11B 3.0497 no . .
C9 H13A 3.1496 no . .
C9 H14A 2.8346 no . .
C9 H14B 3.5191 no . .
C10 H11A 3.1250 no . .
C10 H13A 3.0943 no . .
C10 H14A 3.0900 no . .
C11 H9B 3.0232 no . .
C11 H10B 3.0433 no . .
C11 H13A 3.0053 no . .
C11 H13B 3.1104 no . .
C12 H13A 3.5075 no . .
C12 H13B 3.0668 no . .
C13 H9A 3.1281 no . .
C13 H10A 2.9100 no . .
C13 H10B 3.5880 no . .
C13 H11A 3.0872 no . .
C13 H12A 2.9290 no . .
C14 H9A 3.0046 no . .
C14 H10A 3.1200 no . .
C15 H24 2.8009 no . .
C15 H32 3.4067 no . .
C15 H36 3.5033 no . .
C15 H44 2.7842 no . .
C16 H18 3.2811 no . .
C16 H20 3.2418 no . .
C16 H36 3.5938 no . .
C16 H44 2.7363 no . .
C18 H16 3.2679 no . .
C18 H20 3.2672 no . .
C20 H16 3.2428 no . .
C20 H18 3.2805 no . .
C20 H24 2.8090 no . .
C20 H32 3.3309 no . .
C21 H16 2.6432 no . .
C21 H18 2.6385 no . .
C22 H18 2.6351 no . .
C22 H20 2.6394 no . .
C23 H20 2.8226 no . .
C23 H32 2.7474 no . .
C23 H40 3.4445 no . .
C23 H44 3.3913 no . .
C24 H20 2.8523 no . .
C24 H26 3.2718 no . .
C24 H28 3.2394 no . .
C24 H44 3.4129 no . .
C26 H24 3.2643 no . .
C26 H28 3.2441 no . .
C28 H24 3.2404 no . .
C28 H26 3.2572 no . .
C28 H32 2.7941 no . .
C28 H40 3.3673 no . .
C29 H24 2.6491 no . .
C29 H26 2.6382 no . .
C30 H26 2.6902 no . .
C30 H28 2.5971 no . .
C31 H16 3.5549 no . .
C31 H20 3.3652 no . .
C31 H28 2.7088 no . .
C31 H40 2.7700 no . .
C32 H20 3.3120 no . .
C32 H28 2.7464 no . .
C32 H34 3.2641 no . .
C32 H36 3.2287 no . .
C34 H32 3.2477 no . .
C34 H36 3.2653 no . .
C36 H32 3.2263 no . .
C36 H34 3.2769 no . .
C36 H40 2.6831 no . .
C37 H32 2.6504 no . .
C37 H34 2.6241 no . .
C38 H34 2.6283 no . .
C38 H36 2.6371 no . .
C39 H16 2.7645 no . .
C39 H24 3.4998 no . .
C39 H28 3.3347 no . .
C39 H36 2.8033 no . .
C40 H28 3.3009 no . .
C40 H36 2.7544 no . .
C40 H42 3.2731 no . .
C40 H44 3.2311 no . .
C42 H40 3.2591 no . .
C42 H44 3.2615 no . .
C44 H16 2.7277 no . .
C44 H24 3.4768 no . .
C44 H40 3.2318 no . .
C44 H42 3.2750 no . .
C45 H40 2.6387 no . .
C45 H42 2.6490 no . .
C46 H42 2.6238 no . .
C46 H44 2.6545 no . .
B1 H16 2.7931 no . .
B1 H20 2.7832 no . .
B1 H24 2.8200 no . .
B1 H28 2.7471 no . .
B1 H32 2.7712 no . .
B1 H36 2.7964 no . .
B1 H40 2.7872 no . .
B1 H44 2.7710 no . .
H1A H8 2.5387 no . .
H1A H9B 3.0131 no . .
H1B H2A 2.9921 no . .
H1B H2C 3.4448 no . .
H1B H11B 3.3823 no . .
H1C H2A 3.4794 no . .
H1C H2C 3.1503 no . .
H1C H8 3.2772 no . .
H2A H12B 3.0237 no . .
H2B H4 2.5160 no . .
H2C H4 2.9282 no . .
H4 H5 2.3445 no . .
H5 H6 2.3342 no . .
H6 H7 2.3335 no . .
H7 H8 2.3145 no . .
H8 H9A 2.9392 no . .
H8 H9B 3.4210 no . .
H9A H10A 2.3658 no . .
H9A H10B 2.8523 no . .
H9A H10C 2.3422 no . .
H9A H13A 3.5050 no . .
H9A H14A 2.4375 no . .
H9A H14B 3.1117 no . .
H9B H10A 2.8524 no . .
H9B H10B 2.3573 no . .
H9B H10C 2.3505 no . .
H9B H11A 3.2565 no . .
H9B H11B 2.8315 no . .
H10A H11A 3.4001 no . .
H10A H13A 2.5385 no . .
H10A H14A 2.4881 no . .
H10B H11A 2.5229 no . .
H10B H11B 3.2708 no . .
H10B H13A 3.2166 no . .
H11A H12A 2.3743 no . .
H11A H12B 2.8622 no . .
H11A H12C 2.3587 no . .
H11A H13A 2.8623 no . .
H11A H13B 3.4114 no . .
H11B H12A 2.8622 no . .
H11B H12B 2.3717 no . .
H11B H12C 2.3614 no . .
H12A H13A 3.0089 no . .
H12A H13B 2.4837 no . .
H12B H13B 3.2429 no . .
H13A H14A 2.3810 no . .
H13A H14B 2.8639 no . .
H13A H14C 2.3563 no . .
H13B H14A 2.8641 no . .
H13B H14B 2.3694 no . .
H13B H14C 2.3680 no . .
H16 H36 3.1925 no . .
H16 H44 2.4802 no . .
H20 H24 2.6167 no . .
H20 H32 2.8153 no . .
H24 H44 3.0114 no . .
H28 H32 2.6179 no . .
H28 H40 2.8751 no . .
H36 H40 2.4575 no . .
F1 H2B 2.8599 no . .
F1 H4 2.5705 no . .
F1 H13B 3.4273 no . .
F1 H14B 2.6736 no . .
F1 H14C 3.5563 no . .
F2 H2B 3.2820 no . .
F2 H20 3.0874 no . 3_676
F2 H32 3.0867 no . 3_676
F3 H1C 3.2252 no . 4_565
F3 H2C 2.6642 no . 4_565
F3 H13B 2.7312 no . .
F3 H14B 3.1991 no . .
F3 H14C 3.1280 no . .
F4 H4 2.9190 no . 3_676
F4 H5 3.1587 no . 3_676
F4 H16 3.2029 no . 3_676
F4 H36 3.1705 no . 3_676
F5 H1B 3.2341 no . 4_565
F5 H2A 3.3307 no . 4_565
F5 H12A 3.1235 no . 2_656
F6 H2B 2.9867 no . 3_676
F6 H2C 3.3570 no . 3_676
F6 H4 3.0710 no . 3_676
F6 H34 2.9153 no . 4_575
F7 H6 3.2337 no . 3_576
F7 H7 2.9052 no . 3_576
F7 H42 2.7770 no . 3_576
F8 H1A 3.1353 no . 4_565
F8 H1B 3.2460 no . 4_565
F8 H9B 2.9967 no . 4_565
F8 H11B 2.8915 no . 4_565
F9 H28 2.6218 no . 4_575
F9 H40 3.5325 no . 4_575
F10 H10B 2.5801 no . 1_565
F10 H10C 3.5606 no . 1_565
F10 H11A 3.2928 no . 1_565
F10 H11B 3.5941 no . 1_565
F11 H7 3.1058 no . 2_555
F11 H10A 3.3489 no . 3_576
F11 H10C 3.4107 no . 3_576
F12 H9A 3.3287 no . 3_576
F12 H10B 3.1392 no . 1_565
F12 H10C 2.7925 no . 3_576
F13 H2C 3.3241 no . 2_655
F13 H12A 2.9410 no . 3_676
F13 H13B 3.1136 no . 3_676
F14 H11B 3.5251 no . 1_565
F14 H12B 3.4617 no . 3_676
F14 H12C 2.7538 no . 1_565
F15 H11B 2.6521 no . 1_565
F15 H12B 3.5320 no . 1_565
F15 H12C 3.1250 no . 1_565
F16 H11A 3.5203 no . 4_564
F16 H32 2.8803 no . 4_574
F17 H2A 2.6625 no . 2_655
F17 H11A 3.2465 no . 4_564
F17 H12A 3.3438 no . 4_564
F17 H12C 2.8661 no . 4_564
F17 H18 3.4541 no . 3_676
F18 H5 3.4978 no . .
F18 H10B 3.5265 no . 4_564
F18 H11A 2.5396 no . 4_564
F19 H7 3.0061 no . 2_555
F19 H8 2.7830 no . 2_555
F19 H9A 3.3424 no . 2_555
F19 H26 2.7515 no . 4_574
F20 H6 2.6727 no . .
F20 H9A 3.4109 no . 2_555
F20 H9B 3.0678 no . 2_555
F20 H10C 2.9844 no . 2_555
F21 H1A 2.6758 no . 2_555
F21 H8 2.7202 no . 2_555
F21 H9A 3.2405 no . 2_555
F21 H9B 2.6524 no . 2_555
F22 H14A 2.6425 no . .
F22 H14B 3.0319 no . .
F22 H14C 3.4352 no . .
F23 H28 3.4765 no . 3_576
F23 H40 3.5535 no . 3_576
F24 H1A 3.3391 no . 4_565
F24 H1C 3.4114 no . 4_565
F24 H8 2.8903 no . 4_565
F24 H14A 3.0556 no . .
F24 H14B 3.4472 no . .
F24 H14C 2.9111 no . .
C1 H24 3.2745 no . 4_564
C1 H44 3.4166 no . 4_564
C2 H34 3.5096 no . 2_645
C3 H14C 3.0028 no . 4_564
C4 H13A 3.0541 no . 4_564
C4 H14C 3.3781 no . 4_564
C5 H13A 2.8552 no . 4_564
C6 H10A 3.2297 no . 4_564
C6 H13A 3.2921 no . 4_564
C7 H14C 3.4752 no . 4_564
C8 H14C 3.0359 no . 4_564
C10 H10C 3.4387 no . 3_566
C12 H12B 3.2613 no . 3_666
C12 H12C 3.0510 no . 3_666
C15 H1C 3.4476 no . 4_565
C16 H1C 3.1321 no . 4_565
C17 H1C 3.0963 no . 4_565
C18 H1B 3.4955 no . 4_565
C18 H1C 3.3892 no . 4_565
C19 H1B 3.2742 no . 4_565
C20 H1B 3.3762 no . 4_565
C21 H14B 3.4902 no . .
C22 H4 3.5989 no . 3_676
C25 H42 3.3710 no . 3_576
C29 H42 3.4896 no . 3_576
C30 H10B 3.3909 no . 1_565
C30 H10C 3.5727 no . 3_576
C34 H2C 3.4928 no . 2_655
C34 H18 3.5219 no . 3_676
C35 H18 3.3119 no . 3_676
C36 H18 3.3583 no . 3_676
C37 H12C 3.4428 no . 1_565
C38 H11A 3.3588 no . 4_564
C41 H6 3.1406 no . .
C42 H6 3.0708 no . .
C45 H6 3.3956 no . .
C45 H8 3.3329 no . 2_555
C45 H9A 3.5978 no . 2_555
C45 H9B 3.3613 no . 2_555
C46 H14A 3.4301 no . .
H1A F8 3.1353 no . 4_564
H1A F21 2.6758 no . 2_545
H1A F24 3.3391 no . 4_564
H1A H24 3.0064 no . 4_564
H1A H44 3.2079 no . 4_564
H1B F5 3.2341 no . 4_564
H1B F8 3.2460 no . 4_564
H1B C18 3.4955 no . 4_564
H1B C19 3.2742 no . 4_564
H1B C20 3.3762 no . 4_564
H1B H24 2.9025 no . 4_564
H1C F3 3.2252 no . 4_564
H1C F24 3.4114 no . 4_564
H1C C15 3.4476 no . 4_564
H1C C16 3.1321 no . 4_564
H1C C17 3.0963 no . 4_564
H1C C18 3.3892 no . 4_564
H1C H14C 3.0172 no . 4_564
H1C H16 3.4850 no . 4_564
H1C H24 3.3882 no . 4_564
H1C H44 2.8066 no . 4_564
H2A F5 3.3307 no . 4_564
H2A F17 2.6625 no . 2_645
H2A H18 3.5125 no . 4_564
H2A H34 3.4931 no . 2_645
H2B F1 2.8599 no . .
H2B F2 3.2820 no . .
H2B F6 2.9867 no . 3_676
H2B H34 3.4373 no . 2_645
H2C F3 2.6642 no . 4_564
H2C F6 3.3570 no . 3_676
H2C F13 3.3241 no . 2_645
H2C C34 3.4928 no . 2_645
H2C H18 3.3882 no . 4_564
H2C H34 3.0379 no . 2_645
H4 F1 2.5705 no . .
H4 F4 2.9190 no . 3_676
H4 F6 3.0710 no . 3_676
H4 C22 3.5989 no . 3_676
H4 H13A 3.3002 no . 4_564
H4 H16 3.5760 no . .
H5 F4 3.1587 no . 3_676
H5 F18 3.4978 no . .
H5 H13A 3.0108 no . 4_564
H5 H16 3.1896 no . .
H5 H36 2.8461 no . .
H6 F7 3.2337 no . 3_576
H6 F20 2.6727 no . .
H6 C41 3.1406 no . .
H6 C42 3.0708 no . .
H6 C45 3.3956 no . .
H6 H10A 3.0152 no . 4_564
H6 H42 3.1270 no . .
H7 F7 2.9052 no . 3_576
H7 F11 3.1058 no . 2_545
H7 F19 3.0061 no . 2_545
H7 H26 3.3856 no . 3_576
H8 F19 2.7830 no . 2_545
H8 F21 2.7202 no . 2_545
H8 F24 2.8903 no . 4_564
H8 C45 3.3329 no . 2_545
H8 H14C 3.3073 no . 4_564
H9A F12 3.3287 no . 3_576
H9A F19 3.3424 no . 2_545
H9A F20 3.4109 no . 2_545
H9A F21 3.2405 no . 2_545
H9A C45 3.5978 no . 2_545
H9B F8 2.9967 no . 4_564
H9B F20 3.0678 no . 2_545
H9B F21 2.6524 no . 2_545
H9B C45 3.3613 no . 2_545
H10A F11 3.3489 no . 3_576
H10A C6 3.2297 no . 4_565
H10A H6 3.0152 no . 4_565
H10B F10 2.5801 no . 1_545
H10B F12 3.1392 no . 1_545
H10B F18 3.5265 no . 4_565
H10B C30 3.3909 no . 1_545
H10B H10C 3.4403 no . 3_566
H10C F10 3.5606 no . 1_545
H10C F11 3.4107 no . 3_576
H10C F12 2.7925 no . 3_576
H10C F20 2.9844 no . 2_545
H10C C10 3.4387 no . 3_566
H10C C30 3.5727 no . 3_576
H10C H10B 3.4403 no . 3_566
H10C H10C 2.6672 no . 3_566
H11A F10 3.2928 no . 1_545
H11A F16 3.5203 no . 4_565
H11A F17 3.2465 no . 4_565
H11A F18 2.5396 no . 4_565
H11A C38 3.3588 no . 4_565
H11B F8 2.8915 no . 4_564
H11B F10 3.5941 no . 1_545
H11B F14 3.5251 no . 1_545
H11B F15 2.6521 no . 1_545
H12A F5 3.1235 no . 2_646
H12A F13 2.9410 no . 3_676
H12A F17 3.3438 no . 4_565
H12A H12B 3.4448 no . 3_666
H12A H12C 3.2463 no . 3_666
H12B F14 3.4617 no . 3_676
H12B F15 3.5320 no . 1_545
H12B C12 3.2613 no . 3_666
H12B H12A 3.4448 no . 3_666
H12B H12B 3.2645 no . 3_666
H12B H12C 2.6016 no . 3_666
H12C F14 2.7538 no . 1_545
H12C F15 3.1250 no . 1_545
H12C F17 2.8661 no . 4_565
H12C C12 3.0510 no . 3_666
H12C C37 3.4428 no . 1_545
H12C H12A 3.2463 no . 3_666
H12C H12B 2.6016 no . 3_666
H12C H12C 2.8287 no . 3_666
H13A C4 3.0541 no . 4_565
H13A C5 2.8552 no . 4_565
H13A C6 3.2921 no . 4_565
H13A H4 3.3002 no . 4_565
H13A H5 3.0108 no . 4_565
H13B F1 3.4273 no . .
H13B F3 2.7312 no . .
H13B F13 3.1136 no . 3_676
H14A F22 2.6425 no . .
H14A F24 3.0556 no . .
H14A C46 3.4301 no . .
H14B F1 2.6736 no . .
H14B F3 3.1991 no . .
H14B F22 3.0319 no . .
H14B F24 3.4472 no . .
H14B C21 3.4902 no . .
H14C F1 3.5563 no . .
H14C F3 3.1280 no . .
H14C F22 3.4352 no . .
H14C F24 2.9111 no . .
H14C C3 3.0028 no . 4_565
H14C C4 3.3781 no . 4_565
H14C C7 3.4752 no . 4_565
H14C C8 3.0359 no . 4_565
H14C H1C 3.0172 no . 4_565
H14C H8 3.3073 no . 4_565
H16 F4 3.2029 no . 3_676
H16 H1C 3.4850 no . 4_565
H16 H4 3.5760 no . .
H16 H5 3.1896 no . .
H18 F17 3.4541 no . 3_676
H18 C34 3.5219 no . 3_676
H18 C35 3.3119 no . 3_676
H18 C36 3.3583 no . 3_676
H18 H2A 3.5125 no . 4_565
H18 H2C 3.3882 no . 4_565
H20 F2 3.0874 no . 3_676
H20 H34 3.3587 no . 4_575
H24 C1 3.2745 no . 4_565
H24 H1A 3.0064 no . 4_565
H24 H1B 2.9025 no . 4_565
H24 H1C 3.3882 no . 4_565
H26 F19 2.7515 no . 4_575
H26 H7 3.3856 no . 3_576
H26 H40 3.4312 no . 4_575
H28 F9 2.6218 no . 4_574
H28 F23 3.4765 no . 3_576
H32 F2 3.0867 no . 3_676
H32 F16 2.8803 no . 4_575
H34 F6 2.9153 no . 4_574
H34 C2 3.5096 no . 2_655
H34 H2A 3.4931 no . 2_655
H34 H2B 3.4373 no . 2_655
H34 H2C 3.0379 no . 2_655
H34 H20 3.3587 no . 4_574
H36 F4 3.1705 no . 3_676
H36 H5 2.8461 no . .
H40 F9 3.5325 no . 4_574
H40 F23 3.5535 no . 3_576
H40 H26 3.4312 no . 4_574
H42 F7 2.7770 no . 3_576
H42 C25 3.3710 no . 3_576
H42 C29 3.4896 no . 3_576
H42 H6 3.1270 no . .
H44 C1 3.4166 no . 4_565
H44 H1A 3.2079 no . 4_565
H44 H1C 2.8066 no . 4_565
#===END

