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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2a


_chemical_formula_sum            'C39 H41 P Ru Si'
_chemical_formula_moiety         'C39 H41 P Ru Si'
_chemical_formula_weight         669.88
_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                   12.313(4)
_cell_length_b                   16.396(4)
_cell_length_c                   16.702(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.661(6)
_cell_angle_gamma                90.0000
_cell_volume                     3276.5(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9415
_cell_measurement_theta_min      1.25
_cell_measurement_theta_max      25.35
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392.00
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_T_max  0.971

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

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 29.257
_diffrn_reflns_number            31941
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_theta_min         1.766
_diffrn_reflns_theta_max         25.351
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_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             5954
_reflns_number_gt                5720
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1377
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         5928
_refine_ls_number_parameters     388
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0911P)²+5.6010P] 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         0.80
_refine_diff_density_min         -0.93
_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)
;
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)
;

#==============================================================================
# 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_site_symmetry_multiplicity
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.22338(2) 0.11359(2) 0.19590(2) 0.01706(13) Uani 1 4 0 d . . .
P1 P 0.19669(8) 0.10837(5) 0.32678(6) 0.0174(2) Uani 1 4 0 d . . .
Si1 Si 0.40931(8) 0.06328(6) 0.20675(6) 0.0192(2) Uani 1 4 0 d . . .
C1 C 0.2182(3) 0.1503(2) 0.0670(2) 0.0219(7) Uani 1 4 0 d . . .
C2 C 0.1403(3) 0.0863(2) 0.0663(2) 0.0203(7) Uani 1 4 0 d . . .
C3 C 0.0545(3) 0.11318(19) 0.1053(2) 0.0197(7) Uani 1 4 0 d . . .
C4 C 0.0774(3) 0.1994(2) 0.1256(2) 0.0198(7) Uani 1 4 0 d . . .
C5 C 0.0192(3) 0.2588(2) 0.1616(2) 0.0211(7) Uani 1 4 0 d . . .
C6 C 0.0601(3) 0.3366(2) 0.1715(2) 0.0245(8) Uani 1 4 0 d . . .
C7 C 0.1608(3) 0.3585(2) 0.1488(2) 0.0265(8) Uani 1 4 0 d . . .
C8 C 0.2198(3) 0.3024(2) 0.1155(2) 0.0259(8) Uani 1 4 0 d . . .
C9 C 0.1787(3) 0.2213(2) 0.1023(2) 0.0196(7) Uani 1 4 0 d . . .
C10 C -0.0489(3) 0.0686(2) 0.1073(2) 0.0198(7) Uani 1 4 0 d . . .
C11 C -0.1532(3) 0.1059(2) 0.0789(2) 0.0221(8) Uani 1 4 0 d . . .
C12 C -0.2512(3) 0.0654(2) 0.0812(2) 0.0264(8) Uani 1 4 0 d . . .
C13 C -0.2478(3) -0.0134(2) 0.1111(2) 0.0287(8) Uani 1 4 0 d . . .
C14 C -0.1448(3) -0.0525(2) 0.1375(2) 0.0269(8) Uani 1 4 0 d . . .
C15 C -0.0462(3) -0.0115(2) 0.1354(2) 0.0222(7) Uani 1 4 0 d . . .
C16 C 0.0691(3) 0.1585(2) 0.3419(2) 0.0207(7) Uani 1 4 0 d . . .
C17 C -0.0333(3) 0.1230(2) 0.3038(2) 0.0228(8) Uani 1 4 0 d . . .
C18 C -0.1345(3) 0.1598(2) 0.3066(2) 0.0253(8) Uani 1 4 0 d . . .
C19 C -0.1329(3) 0.2328(2) 0.3495(2) 0.0261(8) Uani 1 4 0 d . . .
C20 C -0.0319(3) 0.2673(2) 0.3897(2) 0.0265(8) Uani 1 4 0 d . . .
C21 C 0.0691(3) 0.2306(2) 0.3858(2) 0.0234(7) Uani 1 4 0 d . . .
C22 C 0.3110(3) 0.1590(2) 0.4012(2) 0.0206(7) Uani 1 4 0 d . . .
C23 C 0.3400(3) 0.2390(2) 0.3842(2) 0.0226(7) Uani 1 4 0 d . . .
C24 C 0.4340(3) 0.2766(2) 0.4316(2) 0.0274(8) Uani 1 4 0 d . . .
C25 C 0.5019(3) 0.2345(2) 0.4969(3) 0.0274(8) Uani 1 4 0 d . . .
C26 C 0.4743(3) 0.1562(2) 0.5150(2) 0.0262(8) Uani 1 4 0 d . . .
C27 C 0.3794(3) 0.1187(2) 0.4679(2) 0.0222(8) Uani 1 4 0 d . . .
C28 C 0.1868(3) 0.0102(2) 0.3792(2) 0.0211(7) Uani 1 4 0 d . . .
C29 C 0.1500(3) 0.0099(2) 0.4522(2) 0.0242(7) Uani 1 4 0 d . . .
C30 C 0.1523(3) -0.0617(2) 0.4966(2) 0.0285(8) Uani 1 4 0 d . . .
C31 C 0.1926(3) -0.1331(3) 0.4696(2) 0.0283(8) Uani 1 4 0 d . . .
C32 C 0.2262(3) -0.1336(2) 0.3962(2) 0.0246(8) Uani 1 4 0 d . . .
C33 C 0.2234(3) -0.0621(2) 0.3513(2) 0.0226(7) Uani 1 4 0 d . . .
C34 C 0.4860(3) 0.0251(2) 0.3118(2) 0.0261(8) Uani 1 4 0 d . . .
C35 C 0.5969(3) -0.0188(3) 0.3141(3) 0.0318(9) Uani 1 4 0 d . . .
C36 C 0.5097(3) 0.1381(2) 0.1757(2) 0.0265(8) Uani 1 4 0 d . . .
C37 C 0.5367(4) 0.2157(3) 0.2263(3) 0.0340(9) Uani 1 4 0 d . . .
C38 C 0.4080(3) -0.0227(2) 0.1298(2) 0.0250(8) Uani 1 4 0 d . . .
C39 C 0.3434(3) -0.0997(2) 0.1414(3) 0.0283(8) Uani 1 4 0 d . . .
H1M H 0.241(3) 0.0319(7) 0.214(2) 0.0256 Uiso 1 4 0 d . . .
H2M H 0.3202(18) 0.151(2) 0.238(2) 0.0256 Uiso 1 4 0 d . . .
H5 H -0.0468 0.24464 0.17855 0.0253 Uiso 1 4 0 calc R . .
H6 H 0.02056 0.37701 0.1939 0.0294 Uiso 1 4 0 calc R . .
H7 H 0.1874 0.41295 0.15698 0.0318 Uiso 1 4 0 calc R . .
H8 H 0.2874 0.31746 0.10138 0.0311 Uiso 1 4 0 calc R . .
H11 H -0.15678 0.15994 0.05786 0.0265 Uiso 1 4 0 calc R . .
H12 H -0.32116 0.0919 0.06201 0.0317 Uiso 1 4 0 calc R . .
H13 H -0.31493 -0.04075 0.11369 0.0344 Uiso 1 4 0 calc R . .
H14 H -0.14179 -0.10717 0.15688 0.0323 Uiso 1 4 0 calc R . .
H15 H 0.02353 -0.0385 0.1533 0.0267 Uiso 1 4 0 calc R . .
H17 H -0.03393 0.07272 0.27528 0.0273 Uiso 1 4 0 calc R . .
H18 H -0.2035 0.13541 0.27976 0.0303 Uiso 1 4 0 calc R . .
H19 H -0.2011 0.25897 0.35118 0.0313 Uiso 1 4 0 calc R . .
H20 H -0.03139 0.31629 0.42016 0.0317 Uiso 1 4 0 calc R . .
H21 H 0.13786 0.25493 0.4132 0.0280 Uiso 1 4 0 calc R . .
H23 H 0.29424 0.26776 0.33937 0.0271 Uiso 1 4 0 calc R . .
H24 H 0.45207 0.33087 0.41966 0.0328 Uiso 1 4 0 calc R . .
H25 H 0.56732 0.25971 0.52895 0.0329 Uiso 1 4 0 calc R . .
H26 H 0.52052 0.12779 0.55997 0.0315 Uiso 1 4 0 calc R . .
H27 H 0.36087 0.06495 0.48133 0.0266 Uiso 1 4 0 calc R . .
H29 H 0.12346 0.0588 0.47133 0.0290 Uiso 1 4 0 calc R . .
H30 H 0.12615 -0.06191 0.54573 0.0342 Uiso 1 4 0 calc R . .
H31 H 0.19696 -0.18159 0.50139 0.0339 Uiso 1 4 0 calc R . .
H32 H 0.25132 -0.18287 0.3766 0.0295 Uiso 1 4 0 calc R . .
H33 H 0.24665 -0.06261 0.30098 0.0271 Uiso 1 4 0 calc R . .
H34A H 0.50123 0.07211 0.34998 0.0313 Uiso 1 4 0 calc R . .
H34B H 0.43628 -0.01274 0.3325 0.0313 Uiso 1 4 0 calc R . .
H35A H 0.64471 0.01616 0.28936 0.0381 Uiso 1 4 0 calc R . .
H35B H 0.58201 -0.06994 0.28296 0.0381 Uiso 1 4 0 calc R . .
H35C H 0.63481 -0.03077 0.37135 0.0381 Uiso 1 4 0 calc R . .
H36A H 0.58082 0.10909 0.1777 0.0318 Uiso 1 4 0 calc R . .
H36B H 0.47835 0.15395 0.11767 0.0318 Uiso 1 4 0 calc R . .
H37A H 0.56758 0.20156 0.28424 0.0408 Uiso 1 4 0 calc R . .
H37B H 0.46831 0.24781 0.22153 0.0408 Uiso 1 4 0 calc R . .
H37C H 0.59158 0.24781 0.20581 0.0408 Uiso 1 4 0 calc R . .
H39A H 0.26434 -0.0862 0.13523 0.0340 Uiso 1 4 0 calc R . .
H39B H 0.37383 -0.12204 0.1966 0.0340 Uiso 1 4 0 calc R . .
H39C H 0.35067 -0.1403 0.09992 0.0340 Uiso 1 4 0 calc R . .
H1 H 0.28467 0.1469 0.04768 0.0263 Uiso 1 4 0 calc R . .
H2 H 0.14434 0.03362 0.04345 0.0243 Uiso 1 4 0 calc R . .



#==============================================================================
_computing_data_collection       
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# 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 P1 2.2876(13) yes . .
Ru1 Si1 2.3997(12) yes . .
Ru1 C1 2.221(4) yes . .
Ru1 C2 2.211(3) yes . .
Ru1 C3 2.265(3) yes . .
Ru1 C4 2.365(3) yes . .
Ru1 C9 2.336(3) yes . .
P1 C16 1.843(4) yes . .
P1 C22 1.840(3) yes . .
P1 C28 1.850(4) yes . .
Si1 C34 1.891(4) yes . .
Si1 C36 1.899(4) yes . .
Si1 C38 1.906(4) yes . .
C1 C2 1.420(5) yes . .
C1 C9 1.440(5) yes . .
C2 C3 1.435(5) yes . .
C3 C4 1.465(5) yes . .
C3 C10 1.475(5) yes . .
C4 C5 1.424(5) yes . .
C4 C9 1.438(5) yes . .
C5 C6 1.368(5) yes . .
C6 C7 1.424(6) yes . .
C7 C8 1.370(6) yes . .
C8 C9 1.420(5) yes . .
C10 C11 1.400(5) yes . .
C10 C15 1.392(5) yes . .
C11 C12 1.387(5) yes . .
C12 C13 1.383(6) yes . .
C13 C14 1.397(5) yes . .
C14 C15 1.395(5) yes . .
C16 C17 1.398(5) yes . .
C16 C21 1.391(5) yes . .
C17 C18 1.397(6) yes . .
C18 C19 1.392(5) yes . .
C19 C20 1.387(5) yes . .
C20 C21 1.396(6) yes . .
C22 C23 1.406(5) yes . .
C22 C27 1.395(5) yes . .
C23 C24 1.383(5) yes . .
C24 C25 1.389(5) yes . .
C25 C26 1.381(6) yes . .
C26 C27 1.389(5) yes . .
C28 C29 1.396(6) yes . .
C28 C33 1.387(5) yes . .
C29 C30 1.385(5) yes . .
C30 C31 1.388(6) yes . .
C31 C32 1.383(6) yes . .
C32 C33 1.389(5) yes . .
C34 C35 1.537(6) yes . .
C36 C37 1.520(6) yes . .
C38 C39 1.529(6) yes . .
Ru1 H1M 1.380(13) no . .
Ru1 H2M 1.37(3) no . .
Si1 H2M 1.95(3) no . .
C1 H1 0.950 no . .
C2 H2 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C34 H34A 0.990 no . .
C34 H34B 0.990 no . .
C35 H35A 0.980 no . .
C35 H35B 0.980 no . .
C35 H35C 0.980 no . .
C36 H36A 0.990 no . .
C36 H36B 0.990 no . .
C37 H37A 0.980 no . .
C37 H37B 0.980 no . .
C37 H37C 0.980 no . .
C39 H39A 0.980 no . .
C39 H39B 0.980 no . .
C39 H39C 0.980 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
P1 Ru1 Si1 105.35(4) yes . . .
P1 Ru1 C1 163.40(10) yes . . .
P1 Ru1 C2 142.22(10) yes . . .
P1 Ru1 C3 108.78(11) yes . . .
P1 Ru1 C4 103.45(10) yes . . .
P1 Ru1 C9 127.11(9) yes . . .
Si1 Ru1 C1 88.56(10) yes . . .
Si1 Ru1 C2 102.53(10) yes . . .
Si1 Ru1 C3 139.34(10) yes . . .
Si1 Ru1 C4 147.34(10) yes . . .
Si1 Ru1 C9 112.33(9) yes . . .
C1 Ru1 C2 37.38(13) yes . . .
C1 Ru1 C3 62.72(14) yes . . .
C1 Ru1 C4 60.88(13) yes . . .
C1 Ru1 C9 36.73(13) yes . . .
C2 Ru1 C3 37.38(14) yes . . .
C2 Ru1 C4 60.82(13) yes . . .
C2 Ru1 C9 61.09(12) yes . . .
C3 Ru1 C4 36.81(11) yes . . .
C3 Ru1 C9 61.40(12) yes . . .
C4 Ru1 C9 35.62(13) yes . . .
Ru1 P1 C16 115.71(11) yes . . .
Ru1 P1 C22 111.64(13) yes . . .
Ru1 P1 C28 121.69(12) yes . . .
C16 P1 C22 104.31(16) yes . . .
C16 P1 C28 99.77(17) yes . . .
C22 P1 C28 101.41(15) yes . . .
Ru1 Si1 C34 116.25(13) yes . . .
Ru1 Si1 C36 115.37(12) yes . . .
Ru1 Si1 C38 110.33(12) yes . . .
C34 Si1 C36 104.61(16) yes . . .
C34 Si1 C38 107.68(16) yes . . .
C36 Si1 C38 101.30(18) yes . . .
Ru1 C1 C2 70.9(2) yes . . .
Ru1 C1 C9 76.0(2) yes . . .
C2 C1 C9 108.0(3) yes . . .
Ru1 C2 C1 71.71(18) yes . . .
Ru1 C2 C3 73.35(19) yes . . .
C1 C2 C3 109.7(3) yes . . .
Ru1 C3 C2 69.27(18) yes . . .
Ru1 C3 C4 75.31(18) yes . . .
Ru1 C3 C10 130.4(2) yes . . .
C2 C3 C4 106.2(3) yes . . .
C2 C3 C10 126.1(3) yes . . .
C4 C3 C10 126.3(3) yes . . .
Ru1 C4 C3 67.88(18) yes . . .
Ru1 C4 C5 126.6(2) yes . . .
Ru1 C4 C9 71.12(18) yes . . .
C3 C4 C5 132.0(3) yes . . .
C3 C4 C9 108.1(3) yes . . .
C5 C4 C9 119.9(3) yes . . .
C4 C5 C6 118.8(3) yes . . .
C5 C6 C7 121.5(4) yes . . .
C6 C7 C8 121.2(3) yes . . .
C7 C8 C9 119.2(4) yes . . .
Ru1 C9 C1 67.28(19) yes . . .
Ru1 C9 C4 73.26(19) yes . . .
Ru1 C9 C8 125.8(2) yes . . .
C1 C9 C4 107.9(3) yes . . .
C1 C9 C8 132.6(4) yes . . .
C4 C9 C8 119.5(3) yes . . .
C3 C10 C11 120.2(3) yes . . .
C3 C10 C15 121.6(3) yes . . .
C11 C10 C15 118.2(3) yes . . .
C10 C11 C12 121.1(3) yes . . .
C11 C12 C13 120.4(3) yes . . .
C12 C13 C14 119.4(4) yes . . .
C13 C14 C15 120.1(3) yes . . .
C10 C15 C14 120.8(3) yes . . .
P1 C16 C17 117.2(3) yes . . .
P1 C16 C21 123.9(3) yes . . .
C17 C16 C21 118.9(3) yes . . .
C16 C17 C18 121.3(3) yes . . .
C17 C18 C19 119.0(3) yes . . .
C18 C19 C20 120.2(4) yes . . .
C19 C20 C21 120.5(3) yes . . .
C16 C21 C20 120.1(3) yes . . .
P1 C22 C23 118.4(2) yes . . .
P1 C22 C27 123.2(3) yes . . .
C23 C22 C27 117.9(3) yes . . .
C22 C23 C24 121.3(3) yes . . .
C23 C24 C25 119.6(3) yes . . .
C24 C25 C26 120.0(3) yes . . .
C25 C26 C27 120.4(3) yes . . .
C22 C27 C26 120.8(3) yes . . .
P1 C28 C29 119.2(3) yes . . .
P1 C28 C33 121.4(3) yes . . .
C29 C28 C33 119.2(3) yes . . .
C28 C29 C30 120.0(4) yes . . .
C29 C30 C31 120.3(4) yes . . .
C30 C31 C32 119.8(4) yes . . .
C31 C32 C33 119.9(4) yes . . .
C28 C33 C32 120.6(4) yes . . .
Si1 C34 C35 115.1(3) yes . . .
Si1 C36 C37 117.4(3) yes . . .
Si1 C38 C39 116.5(3) yes . . .
P1 Ru1 H1M 78.9(17) no . . .
P1 Ru1 H2M 80.1(15) no . . .
Si1 Ru1 H1M 63.1(17) no . . .
Si1 Ru1 H2M 54.3(14) no . . .
C1 Ru1 H1M 116.1(17) no . . .
C1 Ru1 H2M 101.6(15) no . . .
C2 Ru1 H1M 91.7(15) no . . .
C2 Ru1 H2M 137.5(15) no . . .
C3 Ru1 H1M 102.6(14) no . . .
C3 Ru1 H2M 153.2(14) no . . .
C4 Ru1 H1M 138.6(15) no . . .
C4 Ru1 H2M 117.3(14) no . . .
C9 Ru1 H1M 151.7(16) no . . .
C9 Ru1 H2M 92.8(15) no . . .
H1M Ru1 H2M 104(2) no . . .
Ru1 Si1 H2M 34.9(8) no . . .
C34 Si1 H2M 100.5(10) no . . .
C36 Si1 H2M 92.5(10) no . . .
C38 Si1 H2M 144.0(8) no . . .
Ru1 C1 H1 118.947 no . . .
C2 C1 H1 126.028 no . . .
C9 C1 H1 126.002 no . . .
Ru1 C2 H2 121.413 no . . .
C1 C2 H2 125.153 no . . .
C3 C2 H2 125.151 no . . .
C4 C5 H5 120.604 no . . .
C6 C5 H5 120.618 no . . .
C5 C6 H6 119.258 no . . .
C7 C6 H6 119.267 no . . .
C6 C7 H7 119.427 no . . .
C8 C7 H7 119.415 no . . .
C7 C8 H8 120.402 no . . .
C9 C8 H8 120.405 no . . .
C10 C11 H11 119.454 no . . .
C12 C11 H11 119.468 no . . .
C11 C12 H12 119.816 no . . .
C13 C12 H12 119.817 no . . .
C12 C13 H13 120.301 no . . .
C14 C13 H13 120.293 no . . .
C13 C14 H14 119.965 no . . .
C15 C14 H14 119.978 no . . .
C10 C15 H15 119.581 no . . .
C14 C15 H15 119.588 no . . .
C16 C17 H17 119.345 no . . .
C18 C17 H17 119.345 no . . .
C17 C18 H18 120.496 no . . .
C19 C18 H18 120.502 no . . .
C18 C19 H19 119.916 no . . .
C20 C19 H19 119.918 no . . .
C19 C20 H20 119.734 no . . .
C21 C20 H20 119.741 no . . .
C16 C21 H21 119.953 no . . .
C20 C21 H21 119.959 no . . .
C22 C23 H23 119.363 no . . .
C24 C23 H23 119.367 no . . .
C23 C24 H24 120.175 no . . .
C25 C24 H24 120.175 no . . .
C24 C25 H25 119.989 no . . .
C26 C25 H25 120.000 no . . .
C25 C26 H26 119.822 no . . .
C27 C26 H26 119.811 no . . .
C22 C27 H27 119.606 no . . .
C26 C27 H27 119.611 no . . .
C28 C29 H29 119.982 no . . .
C30 C29 H29 119.974 no . . .
C29 C30 H30 119.848 no . . .
C31 C30 H30 119.854 no . . .
C30 C31 H31 120.082 no . . .
C32 C31 H31 120.089 no . . .
C31 C32 H32 120.031 no . . .
C33 C32 H32 120.028 no . . .
C28 C33 H33 119.694 no . . .
C32 C33 H33 119.705 no . . .
Si1 C34 H34A 108.497 no . . .
Si1 C34 H34B 108.495 no . . .
C35 C34 H34A 108.484 no . . .
C35 C34 H34B 108.480 no . . .
H34A C34 H34B 107.507 no . . .
C34 C35 H35A 109.472 no . . .
C34 C35 H35B 109.468 no . . .
C34 C35 H35C 109.476 no . . .
H35A C35 H35B 109.469 no . . .
H35A C35 H35C 109.472 no . . .
H35B C35 H35C 109.472 no . . .
Si1 C36 H36A 107.955 no . . .
Si1 C36 H36B 107.958 no . . .
C37 C36 H36A 107.956 no . . .
C37 C36 H36B 107.950 no . . .
H36A C36 H36B 107.220 no . . .
C36 C37 H37A 109.476 no . . .
C36 C37 H37B 109.478 no . . .
C36 C37 H37C 109.475 no . . .
H37A C37 H37B 109.473 no . . .
H37A C37 H37C 109.464 no . . .
H37B C37 H37C 109.462 no . . .
C38 C39 H39A 109.479 no . . .
C38 C39 H39B 109.476 no . . .
C38 C39 H39C 109.478 no . . .
H39A C39 H39B 109.465 no . . .
H39A C39 H39C 109.469 no . . .
H39B C39 H39C 109.460 no . . .
Ru1 H2M Si1 90.8(18) 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
P1 Ru1 Si1 C34 4.11(6) no . . . .
P1 Ru1 Si1 C36 -118.91(5) no . . . .
P1 Ru1 Si1 C38 127.07(5) no . . . .
Si1 Ru1 P1 C16 170.63(4) no . . . .
Si1 Ru1 P1 C22 51.54(5) no . . . .
Si1 Ru1 P1 C28 -68.13(6) no . . . .
P1 Ru1 C2 C1 152.62(7) no . . . .
P1 Ru1 C2 C3 34.6(2) no . . . .
C2 Ru1 P1 C16 -53.18(16) no . . . .
C2 Ru1 P1 C22 -172.27(15) no . . . .
C2 Ru1 P1 C28 68.06(17) no . . . .
P1 Ru1 C3 C2 -158.43(9) no . . . .
P1 Ru1 C3 C4 87.46(14) no . . . .
P1 Ru1 C3 C10 -38.0(3) no . . . .
C3 Ru1 P1 C16 -31.81(10) no . . . .
C3 Ru1 P1 C22 -150.90(9) no . . . .
C3 Ru1 P1 C28 89.43(10) no . . . .
P1 Ru1 C4 C3 -103.47(12) no . . . .
P1 Ru1 C4 C5 23.3(3) no . . . .
P1 Ru1 C4 C9 136.99(11) no . . . .
C4 Ru1 P1 C16 6.18(9) no . . . .
C4 Ru1 P1 C22 -112.91(9) no . . . .
C4 Ru1 P1 C28 127.42(10) no . . . .
P1 Ru1 C9 C1 -174.53(6) no . . . .
P1 Ru1 C9 C4 -56.28(15) no . . . .
P1 Ru1 C9 C8 58.3(3) no . . . .
C9 Ru1 P1 C16 36.06(12) no . . . .
C9 Ru1 P1 C22 -83.04(11) no . . . .
C9 Ru1 P1 C28 157.30(11) no . . . .
Si1 Ru1 C1 C2 112.98(13) no . . . .
Si1 Ru1 C1 C9 -132.00(12) no . . . .
C1 Ru1 Si1 C34 174.94(10) no . . . .
C1 Ru1 Si1 C36 51.91(10) no . . . .
C1 Ru1 Si1 C38 -62.11(10) no . . . .
Si1 Ru1 C2 C1 -70.52(13) no . . . .
Si1 Ru1 C2 C3 171.48(11) no . . . .
C2 Ru1 Si1 C34 -150.14(11) no . . . .
C2 Ru1 Si1 C36 86.84(11) no . . . .
C2 Ru1 Si1 C38 -27.18(11) no . . . .
Si1 Ru1 C3 C2 -12.8(2) no . . . .
Si1 Ru1 C3 C4 -126.93(11) no . . . .
Si1 Ru1 C3 C10 107.6(3) no . . . .
C3 Ru1 Si1 C34 -142.20(14) no . . . .
C3 Ru1 Si1 C36 94.77(14) no . . . .
C3 Ru1 Si1 C38 -19.25(15) no . . . .
Si1 Ru1 C4 C3 105.16(16) no . . . .
Si1 Ru1 C4 C5 -128.1(2) no . . . .
Si1 Ru1 C4 C9 -14.4(2) no . . . .
C4 Ru1 Si1 C34 155.22(15) no . . . .
C4 Ru1 Si1 C36 32.19(17) no . . . .
C4 Ru1 Si1 C38 -81.83(16) no . . . .
Si1 Ru1 C9 C1 53.43(13) no . . . .
Si1 Ru1 C9 C4 171.67(9) no . . . .
Si1 Ru1 C9 C8 -73.7(3) no . . . .
C9 Ru1 Si1 C34 146.22(9) no . . . .
C9 Ru1 Si1 C36 23.20(10) no . . . .
C9 Ru1 Si1 C38 -90.82(10) no . . . .
C1 Ru1 C2 C1 0.00(16) no . . . .
C1 Ru1 C2 C3 -118.0(3) no . . . .
C2 Ru1 C1 C2 -0.00(15) no . . . .
C2 Ru1 C1 C9 115.0(3) no . . . .
C1 Ru1 C3 C2 37.10(14) no . . . .
C1 Ru1 C3 C4 -77.02(17) no . . . .
C1 Ru1 C3 C10 157.5(3) no . . . .
C3 Ru1 C1 C2 -37.10(13) no . . . .
C3 Ru1 C1 C9 77.91(15) no . . . .
C1 Ru1 C4 C3 82.45(16) no . . . .
C1 Ru1 C4 C5 -150.8(3) no . . . .
C1 Ru1 C4 C9 -37.09(13) no . . . .
C4 Ru1 C1 C2 -79.04(15) no . . . .
C4 Ru1 C1 C9 35.97(13) no . . . .
C1 Ru1 C9 C1 -0.00(15) no . . . .
C1 Ru1 C9 C4 118.2(2) no . . . .
C1 Ru1 C9 C8 -127.1(4) no . . . .
C9 Ru1 C1 C2 -115.0(2) no . . . .
C9 Ru1 C1 C9 -0.00(14) no . . . .
C2 Ru1 C3 C2 -0.00(15) no . . . .
C2 Ru1 C3 C4 -114.1(3) no . . . .
C2 Ru1 C3 C10 120.4(3) no . . . .
C3 Ru1 C2 C1 118.0(2) no . . . .
C3 Ru1 C2 C3 0.00(13) no . . . .
C2 Ru1 C4 C3 39.40(14) no . . . .
C2 Ru1 C4 C5 166.2(3) no . . . .
C2 Ru1 C4 C9 -80.14(17) no . . . .
C4 Ru1 C2 C1 79.21(16) no . . . .
C4 Ru1 C2 C3 -38.79(13) no . . . .
C2 Ru1 C9 C1 -38.93(13) no . . . .
C2 Ru1 C9 C4 79.31(15) no . . . .
C2 Ru1 C9 C8 -166.1(3) no . . . .
C9 Ru1 C2 C1 38.25(14) no . . . .
C9 Ru1 C2 C3 -79.74(16) no . . . .
C3 Ru1 C4 C3 0.00(17) no . . . .
C3 Ru1 C4 C5 126.8(4) no . . . .
C3 Ru1 C4 C9 -119.5(3) no . . . .
C4 Ru1 C3 C2 114.1(3) no . . . .
C4 Ru1 C3 C4 0.00(15) no . . . .
C4 Ru1 C3 C10 -125.5(4) no . . . .
C3 Ru1 C9 C1 -81.82(15) no . . . .
C3 Ru1 C9 C4 36.43(14) no . . . .
C3 Ru1 C9 C8 151.1(3) no . . . .
C9 Ru1 C3 C2 78.86(16) no . . . .
C9 Ru1 C3 C4 -35.25(14) no . . . .
C9 Ru1 C3 C10 -160.8(3) no . . . .
C4 Ru1 C9 C1 -118.2(2) no . . . .
C4 Ru1 C9 C4 0.00(14) no . . . .
C4 Ru1 C9 C8 114.6(4) no . . . .
C9 Ru1 C4 C3 119.5(3) no . . . .
C9 Ru1 C4 C5 -113.7(3) no . . . .
C9 Ru1 C4 C9 0.00(14) no . . . .
Ru1 P1 C16 C17 67.9(3) no . . . .
Ru1 P1 C16 C21 -109.4(2) no . . . .
Ru1 P1 C22 C23 52.0(3) no . . . .
Ru1 P1 C22 C27 -119.6(3) no . . . .
Ru1 P1 C28 C29 -168.15(15) no . . . .
Ru1 P1 C28 C33 17.0(3) no . . . .
C16 P1 C22 C23 -73.6(3) no . . . .
C16 P1 C22 C27 114.8(3) no . . . .
C22 P1 C16 C17 -169.0(2) no . . . .
C22 P1 C16 C21 13.7(3) no . . . .
C16 P1 C28 C29 -39.6(2) no . . . .
C16 P1 C28 C33 145.6(2) no . . . .
C28 P1 C16 C17 -64.5(3) no . . . .
C28 P1 C16 C21 118.2(3) no . . . .
C22 P1 C28 C29 67.3(2) no . . . .
C22 P1 C28 C33 -107.5(2) no . . . .
C28 P1 C22 C23 -176.9(2) no . . . .
C28 P1 C22 C27 11.5(3) no . . . .
Ru1 Si1 C34 C35 170.88(15) no . . . .
Ru1 Si1 C36 C37 63.1(2) no . . . .
Ru1 Si1 C38 C39 -63.3(2) no . . . .
C34 Si1 C36 C37 -66.0(3) no . . . .
C36 Si1 C34 C35 -60.6(3) no . . . .
C34 Si1 C38 C39 64.6(3) no . . . .
C38 Si1 C34 C35 46.6(3) no . . . .
C36 Si1 C38 C39 174.0(2) no . . . .
C38 Si1 C36 C37 -177.8(2) no . . . .
Ru1 C1 C2 Ru1 0.000(11) no . . . .
Ru1 C1 C2 C3 63.96(18) no . . . .
Ru1 C1 C9 Ru1 0.0 no . . . .
Ru1 C1 C9 C4 -62.42(18) no . . . .
Ru1 C1 C9 C8 118.4(3) no . . . .
C2 C1 C9 Ru1 64.2(2) no . . . .
C2 C1 C9 C4 1.8(3) no . . . .
C2 C1 C9 C8 -177.4(3) no . . . .
C9 C1 C2 Ru1 -67.6(2) no . . . .
C9 C1 C2 C3 -3.6(3) no . . . .
Ru1 C2 C3 Ru1 -0.000(10) no . . . .
Ru1 C2 C3 C4 66.88(18) no . . . .
Ru1 C2 C3 C10 -125.5(3) no . . . .
C1 C2 C3 Ru1 -62.9(2) no . . . .
C1 C2 C3 C4 3.9(3) no . . . .
C1 C2 C3 C10 171.5(3) no . . . .
Ru1 C3 C4 Ru1 0.000(13) no . . . .
Ru1 C3 C4 C5 -120.0(3) no . . . .
Ru1 C3 C4 C9 59.99(18) no . . . .
Ru1 C3 C10 C11 142.6(2) no . . . .
Ru1 C3 C10 C15 -38.8(5) no . . . .
C2 C3 C4 Ru1 -62.8(2) no . . . .
C2 C3 C4 C5 177.2(3) no . . . .
C2 C3 C4 C9 -2.8(3) no . . . .
C2 C3 C10 C11 -124.8(3) no . . . .
C2 C3 C10 C15 53.8(5) no . . . .
C4 C3 C10 C11 40.3(5) no . . . .
C4 C3 C10 C15 -141.0(3) no . . . .
C10 C3 C4 Ru1 129.7(4) no . . . .
C10 C3 C4 C5 9.6(6) no . . . .
C10 C3 C4 C9 -170.4(3) no . . . .
Ru1 C4 C5 C6 89.4(3) no . . . .
Ru1 C4 C9 Ru1 -0.0 no . . . .
Ru1 C4 C9 C1 58.62(17) no . . . .
Ru1 C4 C9 C8 -122.1(2) no . . . .
C3 C4 C5 C6 -178.4(3) no . . . .
C3 C4 C9 Ru1 -58.0(2) no . . . .
C3 C4 C9 C1 0.6(3) no . . . .
C3 C4 C9 C8 179.9(2) no . . . .
C5 C4 C9 Ru1 122.0(3) no . . . .
C5 C4 C9 C1 -179.4(3) no . . . .
C5 C4 C9 C8 -0.1(4) no . . . .
C9 C4 C5 C6 1.6(4) no . . . .
C4 C5 C6 C7 -1.9(5) no . . . .
C5 C6 C7 C8 0.7(5) no . . . .
C6 C7 C8 C9 0.9(5) no . . . .
C7 C8 C9 Ru1 -91.2(4) no . . . .
C7 C8 C9 C1 177.9(3) no . . . .
C7 C8 C9 C4 -1.2(5) no . . . .
C3 C10 C11 C12 -179.3(3) no . . . .
C3 C10 C15 C14 179.5(3) no . . . .
C11 C10 C15 C14 -1.9(5) no . . . .
C15 C10 C11 C12 2.1(5) no . . . .
C10 C11 C12 C13 -0.5(6) no . . . .
C11 C12 C13 C14 -1.4(6) no . . . .
C12 C13 C14 C15 1.5(5) no . . . .
C13 C14 C15 C10 0.1(5) no . . . .
P1 C16 C17 C18 -175.2(2) no . . . .
P1 C16 C21 C20 175.8(2) no . . . .
C17 C16 C21 C20 -1.5(5) no . . . .
C21 C16 C17 C18 2.2(5) no . . . .
C16 C17 C18 C19 -0.9(5) no . . . .
C17 C18 C19 C20 -1.1(5) no . . . .
C18 C19 C20 C21 1.8(6) no . . . .
C19 C20 C21 C16 -0.5(5) no . . . .
P1 C22 C23 C24 -171.5(2) no . . . .
P1 C22 C27 C26 170.4(2) no . . . .
C23 C22 C27 C26 -1.2(6) no . . . .
C27 C22 C23 C24 0.6(6) no . . . .
C22 C23 C24 C25 0.6(6) no . . . .
C23 C24 C25 C26 -1.2(6) no . . . .
C24 C25 C26 C27 0.6(6) no . . . .
C25 C26 C27 C22 0.6(6) no . . . .
P1 C28 C29 C30 -173.8(2) no . . . .
P1 C28 C33 C32 173.20(19) no . . . .
C29 C28 C33 C32 -1.7(5) no . . . .
C33 C28 C29 C30 1.2(5) no . . . .
C28 C29 C30 C31 1.0(5) no . . . .
C29 C30 C31 C32 -2.7(5) no . . . .
C30 C31 C32 C33 2.3(5) no . . . .
C31 C32 C33 C28 -0.1(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
C2 C15 3.229(5) no . .
C4 C7 2.797(5) no . .
C4 C11 3.157(5) no . .
C5 C8 2.847(6) no . .
C5 C10 3.300(5) no . .
C5 C11 3.363(5) no . .
C5 C16 3.357(5) no . .
C5 C17 3.426(5) no . .
C6 C9 2.800(5) no . .
C10 C13 2.808(5) no . .
C10 C17 3.362(5) no . .
C11 C14 2.770(5) no . .
C12 C15 2.775(5) no . .
C15 C17 3.547(5) no . .
C16 C19 2.798(5) no . .
C16 C23 3.501(5) no . .
C16 C29 3.075(5) no . .
C17 C20 2.766(5) no . .
C17 C28 3.277(5) no . .
C17 C29 3.469(5) no . .
C18 C21 2.796(5) no . .
C21 C22 3.156(5) no . .
C21 C23 3.346(6) no . .
C22 C25 2.801(5) no . .
C22 C29 3.380(5) no . .
C23 C26 2.764(5) no . .
C24 C27 2.777(5) no . .
C27 C28 3.053(5) no . .
C27 C29 3.298(5) no . .
C27 C34 3.535(6) no . .
C28 C31 2.785(5) no . .
C29 C32 2.776(5) no . .
C30 C33 2.767(6) no . .
C34 C37 3.551(6) no . .
C35 C36 3.456(6) no . .
C35 C38 3.393(5) no . .
C2 C14 3.461(5) no . 3_555
C2 C15 3.514(5) no . 3_555
C5 C31 3.470(5) no . 2_555
C5 C32 3.435(5) no . 2_555
C6 C31 3.466(5) no . 2_555
C6 C32 3.474(5) no . 2_555
C7 C35 3.530(5) no . 2_655
C14 C2 3.461(5) no . 3_555
C15 C2 3.514(5) no . 3_555
C31 C5 3.470(5) no . 2_545
C31 C6 3.466(5) no . 2_545
C32 C5 3.435(5) no . 2_545
C32 C6 3.474(5) no . 2_545
C35 C7 3.530(5) no . 2_645
Ru1 H15 3.4573 no . .
Ru1 H23 3.4504 no . .
Ru1 H33 3.3572 no . .
Ru1 H39A 3.5004 no . .
P1 H17 2.8269 no . .
P1 H21 2.9793 no . .
P1 H23 2.8630 no . .
P1 H27 2.9651 no . .
P1 H29 2.8863 no . .
P1 H33 2.9237 no . .
P1 H34B 3.5387 no . .
Si1 H33 3.4982 no . .
Si1 H35A 3.0022 no . .
Si1 H35B 3.1039 no . .
Si1 H37A 3.0695 no . .
Si1 H37B 3.1077 no . .
Si1 H39A 3.1004 no . .
Si1 H39B 3.0687 no . .
Si1 H1 3.0606 no . .
C1 H8 2.8871 no . .
C1 H36B 3.1145 no . .
C2 H15 3.0579 no . .
C2 H39A 3.2902 no . .
C3 H5 2.9016 no . .
C3 H11 2.6475 no . .
C3 H15 2.6678 no . .
C3 H17 3.3386 no . .
C3 H1 3.2485 no . .
C4 H6 3.2635 no . .
C4 H8 3.3312 no . .
C4 H11 2.9101 no . .
C4 H1 3.2435 no . .
C4 H2 3.2377 no . .
C5 H7 3.2801 no . .
C5 H11 2.9247 no . .
C6 H8 3.2935 no . .
C7 H5 3.2956 no . .
C7 H23 3.5456 no . .
C8 H2M 3.28(3) no . .
C8 H6 3.2785 no . .
C8 H37B 3.2772 no . .
C8 H1 2.9741 no . .
C9 H5 3.3390 no . .
C9 H7 3.2667 no . .
C9 H2 3.2278 no . .
C10 H5 3.1198 no . .
C10 H12 3.2803 no . .
C10 H14 3.2785 no . .
C10 H17 2.7691 no . .
C10 H2 2.8852 no . .
C11 H5 2.9369 no . .
C11 H13 3.2611 no . .
C11 H15 3.2570 no . .
C11 H17 3.3063 no . .
C11 H18 3.5846 no . .
C12 H14 3.2579 no . .
C12 H18 3.4272 no . .
C13 H11 3.2555 no . .
C13 H15 3.2735 no . .
C14 H12 3.2590 no . .
C14 H17 3.1457 no . .
C15 H1M 3.55(4) no . .
C15 H11 3.2549 no . .
C15 H13 3.2775 no . .
C15 H17 2.6874 no . .
C15 H2 3.1798 no . .
C16 H5 3.1040 no . .
C16 H18 3.2921 no . .
C16 H20 3.2699 no . .
C16 H23 3.3097 no . .
C16 H29 2.6665 no . .
C17 H5 2.8665 no . .
C17 H19 3.2626 no . .
C17 H21 3.2626 no . .
C17 H29 3.1801 no . .
C18 H5 2.9615 no . .
C18 H20 3.2641 no . .
C19 H5 3.2774 no . .
C19 H17 3.2585 no . .
C19 H21 3.2715 no . .
C20 H5 3.5077 no . .
C20 H18 3.2681 no . .
C21 H5 3.4263 no . .
C21 H17 3.2578 no . .
C21 H19 3.2723 no . .
C21 H23 3.1107 no . .
C21 H29 3.1579 no . .
C22 H2M 2.75(4) no . .
C22 H21 2.6949 no . .
C22 H24 3.2873 no . .
C22 H26 3.2744 no . .
C22 H29 3.2677 no . .
C22 H34A 3.0320 no . .
C22 H34B 3.5293 no . .
C23 H2M 2.80(4) no . .
C23 H21 2.6587 no . .
C23 H25 3.2551 no . .
C23 H27 3.2619 no . .
C23 H34A 3.5054 no . .
C23 H37B 3.4537 no . .
C24 H26 3.2559 no . .
C24 H37A 3.4914 no . .
C25 H23 3.2522 no . .
C25 H27 3.2561 no . .
C26 H24 3.2568 no . .
C26 H34A 3.1685 no . .
C27 H23 3.2589 no . .
C27 H25 3.2597 no . .
C27 H29 3.3142 no . .
C27 H34A 2.8477 no . .
C27 H34B 3.3162 no . .
C28 H1M 3.01(4) no . .
C28 H17 3.0371 no . .
C28 H27 2.5653 no . .
C28 H30 3.2667 no . .
C28 H32 3.2664 no . .
C28 H34B 3.3642 no . .
C29 H17 3.4290 no . .
C29 H27 2.6822 no . .
C29 H31 3.2622 no . .
C29 H33 3.2591 no . .
C30 H27 3.3589 no . .
C30 H32 3.2561 no . .
C31 H29 3.2621 no . .
C31 H33 3.2551 no . .
C32 H30 3.2542 no . .
C33 H1M 2.82(3) no . .
C33 H27 3.1910 no . .
C33 H29 3.2595 no . .
C33 H31 3.2582 no . .
C33 H34B 2.8309 no . .
C34 H1M 3.07(4) no . .
C34 H27 3.5894 no . .
C34 H33 3.2460 no . .
C34 H36A 3.0834 no . .
C34 H37A 3.1319 no . .
C34 H39B 3.1894 no . .
C35 H36A 3.0681 no . .
C35 H39B 3.4224 no . .
C36 H34A 3.1297 no . .
C36 H35A 2.9785 no . .
C36 H1 3.0781 no . .
C37 H2M 2.92(3) no . .
C37 H34A 3.2289 no . .
C37 H35A 3.5945 no . .
C38 H1M 2.89(4) no . .
C38 H34B 3.3254 no . .
C38 H35A 3.5124 no . .
C38 H35B 3.0247 no . .
C38 H36A 3.0054 no . .
C38 H36B 3.0432 no . .
C38 H1 3.3066 no . .
C38 H2 3.3556 no . .
C39 H1M 2.90(3) no . .
C39 H33 3.2236 no . .
C39 H34B 3.4355 no . .
C39 H35B 3.3433 no . .
C39 H2 3.4016 no . .
H1M H15 2.8759 no . .
H1M H33 2.1155 no . .
H1M H34A 3.5216 no . .
H1M H34B 2.8233 no . .
H1M H39A 2.3934 no . .
H1M H39B 3.0548 no . .
H1M H1 3.4993 no . .
H1M H2 2.8153 no . .
H2M H8 3.5271 no . .
H2M H23 2.6282 no . .
H2M H34A 2.8536 no . .
H2M H34B 3.2598 no . .
H2M H36B 3.1146 no . .
H2M H37A 3.0767 no . .
H2M H37B 2.4878 no . .
H2M H1 3.1084 no . .
H5 H6 2.3159 no . .
H5 H11 2.5566 no . .
H5 H17 3.2341 no . .
H5 H18 3.3658 no . .
H6 H7 2.3550 no . .
H7 H8 2.3173 no . .
H8 H36B 3.5337 no . .
H8 H37B 2.8604 no . .
H8 H1 2.9345 no . .
H11 H12 2.3264 no . .
H12 H13 2.3345 no . .
H13 H14 2.3505 no . .
H14 H15 2.3393 no . .
H15 H17 2.9423 no . .
H15 H33 3.2538 no . .
H15 H39A 3.1492 no . .
H15 H2 2.8751 no . .
H17 H18 2.3442 no . .
H17 H29 3.3959 no . .
H18 H19 2.3476 no . .
H19 H20 2.3324 no . .
H20 H21 2.3416 no . .
H21 H23 2.5287 no . .
H21 H29 3.3758 no . .
H23 H24 2.3270 no . .
H23 H37B 3.2507 no . .
H24 H25 2.3417 no . .
H25 H26 2.3280 no . .
H26 H27 2.3306 no . .
H26 H34A 3.5773 no . .
H27 H29 2.8902 no . .
H27 H34A 3.0991 no . .
H27 H34B 3.1231 no . .
H29 H30 2.3330 no . .
H30 H31 2.3375 no . .
H31 H32 2.3348 no . .
H32 H33 2.3349 no . .
H33 H34B 2.4119 no . .
H33 H39A 2.8541 no . .
H33 H39B 2.7804 no . .
H34A H35A 2.4151 no . .
H34A H35B 2.8623 no . .
H34A H35C 2.3239 no . .
H34A H36A 3.3075 no . .
H34A H37A 2.6079 no . .
H34A H37B 3.5573 no . .
H34B H35A 2.8642 no . .
H34B H35B 2.3421 no . .
H34B H35C 2.3948 no . .
H34B H39B 2.8514 no . .
H35A H36A 2.3928 no . .
H35A H37A 3.1798 no . .
H35B H36A 3.4198 no . .
H35B H39B 2.7631 no . .
H36A H37A 2.3725 no . .
H36A H37B 2.8473 no . .
H36A H37C 2.3198 no . .
H36B H37A 2.8482 no . .
H36B H37B 2.3439 no . .
H36B H37C 2.3473 no . .
H36B H1 2.3980 no . .
H39A H2 2.7060 no . .
H1 H2 2.5264 no . .
C1 H20 3.4931 no . 4_554
C1 H21 2.9655 no . 4_554
C2 H20 3.2465 no . 4_554
C3 H20 3.2360 no . 4_554
C4 H20 3.3857 no . 4_554
C5 H31 3.4687 no . 2_555
C5 H32 3.3784 no . 2_555
C6 H14 2.9525 no . 2_555
C7 H14 3.3555 no . 2_555
C7 H29 3.1931 no . 4_554
C7 H35A 3.5098 no . 2_655
C7 H35B 3.3171 no . 2_655
C7 H35C 3.1856 no . 2_655
C8 H21 3.4215 no . 4_554
C8 H29 3.3223 no . 4_554
C8 H35B 3.3556 no . 2_655
C8 H35C 3.2485 no . 2_655
C9 H20 3.5512 no . 4_554
C9 H21 3.1033 no . 4_554
C10 H2 3.0218 no . 3_555
C11 H20 3.5756 no . 4_554
C11 H39A 3.5300 no . 3_555
C11 H39C 3.4241 no . 3_555
C11 H2 3.0872 no . 3_555
C12 H36A 2.9942 no . 1_455
C12 H39A 3.5957 no . 3_555
C12 H39C 3.2258 no . 3_555
C12 H2 3.1611 no . 3_555
C13 H24 3.5349 no . 2_545
C13 H35A 3.5656 no . 1_455
C13 H36A 3.2917 no . 1_455
C13 H1 3.3849 no . 3_555
C13 H2 3.1541 no . 3_555
C14 H6 3.0937 no . 2_545
C14 H20 3.3530 no . 2_545
C14 H21 3.2743 no . 2_545
C14 H23 3.5429 no . 2_545
C14 H1 3.5223 no . 3_555
C14 H2 3.0389 no . 3_555
C15 H6 3.3391 no . 2_545
C15 H20 3.1886 no . 2_545
C15 H2 2.9675 no . 3_555
C17 H30 3.1603 no . 3_556
C18 H30 2.9233 no . 3_556
C18 H31 3.4876 no . 3_556
C18 H35A 3.5563 no . 1_455
C19 H30 3.2935 no . 3_556
C19 H31 2.9083 no . 3_556
C19 H39A 3.4194 no . 2_555
C20 H14 3.1938 no . 2_555
C20 H15 3.2712 no . 2_555
C20 H31 3.3408 no . 3_556
C21 H14 2.9471 no . 2_555
C22 H8 3.4460 no . 4_555
C23 H14 3.4644 no . 2_555
C23 H1 3.5068 no . 4_555
C24 H13 3.3421 no . 2_555
C24 H36B 3.2324 no . 4_555
C24 H39C 3.1342 no . 2_655
C24 H1 3.2243 no . 4_555
C25 H8 3.5958 no . 4_555
C25 H12 3.5928 no . 4_655
C25 H32 3.3741 no . 3_656
C25 H36B 2.7884 no . 4_555
C25 H37C 3.4151 no . 4_555
C25 H39C 3.3918 no . 2_655
C25 H1 3.5675 no . 4_555
C26 H8 3.0221 no . 4_555
C26 H32 3.4630 no . 3_656
C26 H34B 3.4506 no . 3_656
C26 H35C 3.2927 no . 3_656
C26 H36B 3.5484 no . 4_555
C26 H37C 3.5417 no . 4_555
C27 H8 2.9225 no . 4_555
C27 H35C 3.0881 no . 3_656
C28 H6 3.3627 no . 2_545
C29 H6 3.5622 no . 2_545
C29 H7 3.5739 no . 4_555
C29 H30 3.5144 no . 3_556
C29 H35C 3.4838 no . 3_656
C30 H6 3.5301 no . 2_545
C30 H7 3.5730 no . 4_555
C30 H29 3.5607 no . 3_556
C30 H35C 3.3625 no . 3_656
C31 H5 3.3554 no . 2_545
C31 H6 3.3143 no . 2_545
C31 H11 3.4376 no . 2_545
C32 H5 3.0202 no . 2_545
C32 H6 3.0612 no . 2_545
C32 H25 3.2857 no . 3_656
C32 H26 3.0315 no . 3_656
C33 H6 3.0852 no . 2_545
C33 H26 3.3309 no . 3_656
C34 H26 3.3108 no . 3_656
C35 H7 2.8161 no . 2_645
C35 H8 3.2057 no . 2_645
C35 H26 3.3385 no . 3_656
C35 H27 3.4176 no . 3_656
C36 H12 3.2227 no . 1_655
C36 H18 3.5485 no . 1_655
C36 H25 3.1846 no . 4_554
C37 H18 3.3787 no . 1_655
C37 H19 3.4779 no . 1_655
C37 H25 3.4291 no . 4_554
C37 H39B 3.0460 no . 2_655
C38 H12 3.3273 no . 3_555
C38 H13 3.4972 no . 1_655
C38 H24 3.1758 no . 2_645
C39 H12 3.3461 no . 3_555
C39 H19 2.9251 no . 2_545
C39 H24 3.1450 no . 2_645
C39 H37A 3.5659 no . 2_645
C39 H37C 3.5264 no . 2_645
H5 C31 3.3554 no . 2_555
H5 C32 3.0202 no . 2_555
H5 H31 3.3599 no . 2_555
H5 H32 2.7399 no . 2_555
H6 C14 3.0937 no . 2_555
H6 C15 3.3391 no . 2_555
H6 C28 3.3627 no . 2_555
H6 C29 3.5622 no . 2_555
H6 C30 3.5301 no . 2_555
H6 C31 3.3143 no . 2_555
H6 C32 3.0612 no . 2_555
H6 C33 3.0852 no . 2_555
H6 H14 2.5980 no . 2_555
H6 H15 3.0629 no . 2_555
H6 H17 3.2478 no . 2_555
H6 H32 3.4199 no . 2_555
H6 H33 3.4563 no . 2_555
H7 C29 3.5739 no . 4_554
H7 C30 3.5730 no . 4_554
H7 C35 2.8161 no . 2_655
H7 H14 3.3037 no . 2_555
H7 H17 3.5669 no . 2_555
H7 H29 3.0489 no . 4_554
H7 H30 3.0536 no . 4_554
H7 H35A 2.6580 no . 2_655
H7 H35B 2.7931 no . 2_655
H7 H35C 2.5213 no . 2_655
H8 C22 3.4460 no . 4_554
H8 C25 3.5958 no . 4_554
H8 C26 3.0221 no . 4_554
H8 C27 2.9225 no . 4_554
H8 C35 3.2057 no . 2_655
H8 H21 3.4560 no . 4_554
H8 H26 3.2344 no . 4_554
H8 H27 3.0680 no . 4_554
H8 H29 3.2921 no . 4_554
H8 H35B 2.8737 no . 2_655
H8 H35C 2.6666 no . 2_655
H11 C31 3.4376 no . 2_555
H11 H20 3.0826 no . 4_554
H11 H25 3.5686 no . 4_454
H11 H31 2.7827 no . 2_555
H11 H32 3.1301 no . 2_555
H11 H39A 3.4057 no . 3_555
H11 H39C 3.1267 no . 3_555
H12 C25 3.5928 no . 4_454
H12 C36 3.2227 no . 1_455
H12 C38 3.3273 no . 3_555
H12 C39 3.3461 no . 3_555
H12 H24 3.4521 no . 4_454
H12 H25 2.7842 no . 4_454
H12 H36A 2.5242 no . 1_455
H12 H36B 3.0129 no . 1_455
H12 H39A 3.5269 no . 3_555
H12 H39C 2.7590 no . 3_555
H13 C24 3.3421 no . 2_545
H13 C38 3.4972 no . 1_455
H13 H23 3.2314 no . 2_545
H13 H24 2.6736 no . 2_545
H13 H35A 3.2272 no . 1_455
H13 H35B 3.3951 no . 1_455
H13 H36A 3.0781 no . 1_455
H13 H1 3.3025 no . 3_555
H14 C6 2.9525 no . 2_545
H14 C7 3.3555 no . 2_545
H14 C20 3.1938 no . 2_545
H14 C21 2.9471 no . 2_545
H14 C23 3.4644 no . 2_545
H14 H6 2.5980 no . 2_545
H14 H7 3.3037 no . 2_545
H14 H20 3.0123 no . 2_545
H14 H21 2.5517 no . 2_545
H14 H23 2.7907 no . 2_545
H14 H1 3.5147 no . 3_555
H14 H2 3.5497 no . 3_555
H15 C20 3.2712 no . 2_545
H15 H6 3.0629 no . 2_545
H15 H20 2.6905 no . 2_545
H15 H2 3.4452 no . 3_555
H17 H6 3.2478 no . 2_545
H17 H7 3.5669 no . 2_545
H17 H30 3.4440 no . 3_556
H18 C36 3.5485 no . 1_455
H18 C37 3.3787 no . 1_455
H18 H30 3.0892 no . 3_556
H18 H35A 2.7356 no . 1_455
H18 H36A 2.8296 no . 1_455
H18 H37A 3.0376 no . 1_455
H18 H37C 3.1331 no . 1_455
H19 C37 3.4779 no . 1_455
H19 C39 2.9251 no . 2_555
H19 H31 2.7597 no . 3_556
H19 H37A 2.9571 no . 1_455
H19 H37C 3.0851 no . 1_455
H19 H39A 2.6806 no . 2_555
H19 H39B 2.8574 no . 2_555
H19 H39C 2.7381 no . 2_555
H20 C1 3.4931 no . 4_555
H20 C2 3.2465 no . 4_555
H20 C3 3.2360 no . 4_555
H20 C4 3.3857 no . 4_555
H20 C9 3.5512 no . 4_555
H20 C11 3.5756 no . 4_555
H20 C14 3.3530 no . 2_555
H20 C15 3.1886 no . 2_555
H20 H11 3.0826 no . 4_555
H20 H14 3.0123 no . 2_555
H20 H15 2.6905 no . 2_555
H20 H31 3.4659 no . 3_556
H20 H39A 3.2227 no . 2_555
H20 H2 3.5879 no . 4_555
H21 C1 2.9655 no . 4_555
H21 C8 3.4215 no . 4_555
H21 C9 3.1033 no . 4_555
H21 C14 3.2743 no . 2_555
H21 H8 3.4560 no . 4_555
H21 H14 2.5517 no . 2_555
H21 H1 2.9976 no . 4_555
H23 C14 3.5429 no . 2_555
H23 H13 3.2314 no . 2_555
H23 H14 2.7907 no . 2_555
H24 C13 3.5349 no . 2_555
H24 C38 3.1758 no . 2_655
H24 C39 3.1450 no . 2_655
H24 H12 3.4521 no . 4_655
H24 H13 2.6736 no . 2_555
H24 H36B 3.2555 no . 4_555
H24 H39B 3.3058 no . 2_655
H24 H39C 2.5701 no . 2_655
H24 H1 3.3219 no . 4_555
H25 C32 3.2857 no . 3_656
H25 C36 3.1846 no . 4_555
H25 C37 3.4291 no . 4_555
H25 H11 3.5686 no . 4_655
H25 H12 2.7842 no . 4_655
H25 H31 3.3191 no . 3_656
H25 H32 2.7200 no . 3_656
H25 H36A 3.2607 no . 4_555
H25 H36B 2.4833 no . 4_555
H25 H37C 2.9006 no . 4_555
H25 H39C 3.0605 no . 2_655
H26 C32 3.0315 no . 3_656
H26 C33 3.3309 no . 3_656
H26 C34 3.3108 no . 3_656
H26 C35 3.3385 no . 3_656
H26 H8 3.2344 no . 4_555
H26 H32 2.9025 no . 3_656
H26 H33 3.4073 no . 3_656
H26 H34B 2.5720 no . 3_656
H26 H35B 3.3076 no . 3_656
H26 H35C 2.9224 no . 3_656
H26 H37B 3.5600 no . 4_555
H26 H37C 3.1388 no . 4_555
H27 C35 3.4176 no . 3_656
H27 H8 3.0680 no . 4_555
H27 H35C 2.5118 no . 3_656
H29 C7 3.1931 no . 4_555
H29 C8 3.3223 no . 4_555
H29 C30 3.5607 no . 3_556
H29 H7 3.0489 no . 4_555
H29 H8 3.2921 no . 4_555
H29 H30 3.0194 no . 3_556
H29 H35C 3.5044 no . 3_656
H30 C17 3.1603 no . 3_556
H30 C18 2.9233 no . 3_556
H30 C19 3.2935 no . 3_556
H30 C29 3.5144 no . 3_556
H30 H7 3.0536 no . 4_555
H30 H17 3.4440 no . 3_556
H30 H18 3.0892 no . 3_556
H30 H29 3.0194 no . 3_556
H30 H35A 3.5269 no . 3_656
H30 H35C 3.3113 no . 3_656
H31 C5 3.4687 no . 2_545
H31 C18 3.4876 no . 3_556
H31 C19 2.9083 no . 3_556
H31 C20 3.3408 no . 3_556
H31 H5 3.3599 no . 2_545
H31 H11 2.7827 no . 2_545
H31 H19 2.7597 no . 3_556
H31 H20 3.4659 no . 3_556
H31 H25 3.3191 no . 3_656
H32 C5 3.3784 no . 2_545
H32 C25 3.3741 no . 3_656
H32 C26 3.4630 no . 3_656
H32 H5 2.7399 no . 2_545
H32 H6 3.4199 no . 2_545
H32 H11 3.1301 no . 2_545
H32 H25 2.7200 no . 3_656
H32 H26 2.9025 no . 3_656
H32 H37C 2.8611 no . 2_645
H33 H6 3.4563 no . 2_545
H33 H26 3.4073 no . 3_656
H34B C26 3.4506 no . 3_656
H34B H26 2.5720 no . 3_656
H35A C7 3.5098 no . 2_645
H35A C13 3.5656 no . 1_655
H35A C18 3.5563 no . 1_655
H35A H7 2.6580 no . 2_645
H35A H13 3.2272 no . 1_655
H35A H18 2.7356 no . 1_655
H35A H30 3.5269 no . 3_656
H35B C7 3.3171 no . 2_645
H35B C8 3.3556 no . 2_645
H35B H7 2.7931 no . 2_645
H35B H8 2.8737 no . 2_645
H35B H13 3.3951 no . 1_655
H35B H26 3.3076 no . 3_656
H35B H37B 3.0490 no . 2_645
H35C C7 3.1856 no . 2_645
H35C C8 3.2485 no . 2_645
H35C C26 3.2927 no . 3_656
H35C C27 3.0881 no . 3_656
H35C C29 3.4838 no . 3_656
H35C C30 3.3625 no . 3_656
H35C H7 2.5213 no . 2_645
H35C H8 2.6666 no . 2_645
H35C H26 2.9224 no . 3_656
H35C H27 2.5118 no . 3_656
H35C H29 3.5044 no . 3_656
H35C H30 3.3113 no . 3_656
H36A C12 2.9942 no . 1_655
H36A C13 3.2917 no . 1_655
H36A H12 2.5242 no . 1_655
H36A H13 3.0781 no . 1_655
H36A H18 2.8296 no . 1_655
H36A H25 3.2607 no . 4_554
H36B C24 3.2324 no . 4_554
H36B C25 2.7884 no . 4_554
H36B C26 3.5484 no . 4_554
H36B H12 3.0129 no . 1_655
H36B H24 3.2555 no . 4_554
H36B H25 2.4833 no . 4_554
H37A C39 3.5659 no . 2_655
H37A H18 3.0376 no . 1_655
H37A H19 2.9571 no . 1_655
H37A H39B 2.9797 no . 2_655
H37A H39C 3.2495 no . 2_655
H37B H26 3.5600 no . 4_554
H37B H35B 3.0490 no . 2_655
H37B H39B 2.9910 no . 2_655
H37C C25 3.4151 no . 4_554
H37C C26 3.5417 no . 4_554
H37C C39 3.5264 no . 2_655
H37C H18 3.1331 no . 1_655
H37C H19 3.0851 no . 1_655
H37C H25 2.9006 no . 4_554
H37C H26 3.1388 no . 4_554
H37C H32 2.8611 no . 2_655
H37C H39B 2.6578 no . 2_655
H39A C11 3.5300 no . 3_555
H39A C12 3.5957 no . 3_555
H39A C19 3.4194 no . 2_545
H39A H11 3.4057 no . 3_555
H39A H12 3.5269 no . 3_555
H39A H19 2.6806 no . 2_545
H39A H20 3.2227 no . 2_545
H39B C37 3.0460 no . 2_645
H39B H19 2.8574 no . 2_545
H39B H24 3.3058 no . 2_645
H39B H37A 2.9797 no . 2_645
H39B H37B 2.9910 no . 2_645
H39B H37C 2.6578 no . 2_645
H39C C11 3.4241 no . 3_555
H39C C12 3.2258 no . 3_555
H39C C24 3.1342 no . 2_645
H39C C25 3.3918 no . 2_645
H39C H11 3.1267 no . 3_555
H39C H12 2.7590 no . 3_555
H39C H19 2.7381 no . 2_545
H39C H24 2.5701 no . 2_645
H39C H25 3.0605 no . 2_645
H39C H37A 3.2495 no . 2_645
H1 C13 3.3849 no . 3_555
H1 C14 3.5223 no . 3_555
H1 C23 3.5068 no . 4_554
H1 C24 3.2243 no . 4_554
H1 C25 3.5675 no . 4_554
H1 H13 3.3025 no . 3_555
H1 H14 3.5147 no . 3_555
H1 H21 2.9976 no . 4_554
H1 H24 3.3219 no . 4_554
H2 C10 3.0218 no . 3_555
H2 C11 3.0872 no . 3_555
H2 C12 3.1611 no . 3_555
H2 C13 3.1541 no . 3_555
H2 C14 3.0389 no . 3_555
H2 C15 2.9675 no . 3_555
H2 H14 3.5497 no . 3_555
H2 H15 3.4452 no . 3_555
H2 H20 3.5879 no . 4_554

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

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 976897'
