# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2007

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
D.O'Hare
A.Ashley
G.Balazs
C.H.Booth
A.Cowley
J.Green

_publ_contact_author_name        "Dermot O'Hare"
_publ_contact_author_address     
;
Chemistry Research Laboratory
Oxford University
Mansfield Road
Oxford
OX1 3TA
UNITED KINGDOM
;

_publ_contact_author_email       DERMOT.OHARE@CHEM.OX.AC.UK

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
Bis(permethylpentalene)cerium another ambiguity in
lanthanide oxidation state
;

data_arc1500
_database_code_depnum_ccdc_archive 'CCDC 633039'
# start Validation Reply Form
_vrf_PLAT112_arc1500             
;
PROBLEM: ADDSYM Detects Additional (Pseudo) Symm. Elem... m
RESPONSE: ...
See detailed response below under "_diffrn_special_details"
;
_vrf_PLAT113_arc1500             
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New Spacegroup . R-3m
RESPONSE: ...
See detailed response below under "_diffrn_special_details"
;
# end Validation Reply Form
#=============================================================

# Diffractometer details

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

_diffrn_measurement_device_type  
;

Nonius KappaCCD

;

_diffrn_radiation_monochromator  graphite

_computing_data_collection       
;

KappaCCD software 'Collect' (Nonius, 2000)

;

_computing_data_reduction        
;

KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)

;

_computing_cell_refinement       
;

KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)

;

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

# General computing

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

_computing_structure_refinement  
;

CRYSTALS (Watkin et al, 2001)

;

_computing_publication_material  
;

CRYSTALS (Watkin et al, 2001)

;

_chemical_name_systematic        # IUPAC name, in full

;

?

;

_chemical_melting_point          ?

_chemical_absolute_configuration unk

_exptl_crystal_thermal_history   
;

The material was crystallised at ambient temperature. A suitable crystal

was cooled to 100K at a rate of 120 Khr^-1^ for single-crystal X-ray

diffraction analysis.

;

_diffrn_special_details          
;

A preliminary indexing of the diffraction pattern suggested a primitive

trigonal cell with a = b = 9.49, c = 22.18 \%A. However, it was observed

that those reflections for which neither h-k+l nor k-h+l were a multiple of

3 were systematically absent. This was interpreted as being due to twinning

of a rhombohedral crystal by a 180 \% rotation about the crystallographic

threefold axis of rotation (ie the c axis of the trigonal setting).

The corresponding twin law (in the trigonal setting) is:

(h') (-1 0 0) (h)

(k') = (0 -1 0).(k)

(l') (0 0 1) (l)

The intensities of symmetry-related reflections appeared to indicate the

Laue group of the crystal to be -3m, altough the possiblity of the true

symmetry being lower, with the apparently equivalent reflections resulting

from additional twinning or pseudosymmetry was also considered (see below).

;

_refine_ls_matrix_type           full

_atom_sites_solution_primary     heavy

_atom_sites_solution_secondary   difmap

# the structure was solved by positioning the Ce atom on a special position

# taking into consideration the number of molecules in the unit cell (see

# below). C atoms were located in Fourier maps.

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    noref

_refine_special_details          
;

The unit-cell volume is consistent with the presence of 3 molecules in the

(trigonal) cell, requiring the molecule to be disordered. Initial attempts to

model the structure in the space group R -3 m with the Ce atom on the origin

(Wyckoff site a, point symmetry -3 m) gave moderately good agreeement with

the diffraction data and the isotropic displacement parameter and contribution

of the two twin components were refined. However, attempts to use the resulting

phases to generate a Fourier map gave an uninterpretable result.

The structure was then modelled in the subgroup R 3 m and R 3 2. The Ce atom

was positioned on the origin (Wyckoff sites a, point symmetries 3 m and 3 2

respectively), with the displacement parameter obtained previously. The

resulting Fourier map was again uninterpretable for the former space group,

but that obtained in R 3 2 showed peaks identifiable as ligand C atoms,

disordered over three symmetry-related orientions. The initial observed

Fourier map led to the location of 5 of the directly coordinated C atoms.

The remaining C atoms were located in difference Fourier maps. The molecule

was subsequently translated to a site within the unit cell for ease of

visualisation.

In subsequent refinement, it was assumed that the local geometry of the

ligand has mm2 symmetry, with the Ce atom on the axis of rotation. Similarity

restraints were applied to the equivalent bond lengths and angles about C

(su's of 0.02 \%A and 2 \% respectively). Similarity restraints were applied

to the displacement parameters of directly-bonded pairs of C atoms. Attempts

to displace the Ce atom from the special position led to highly-unstable

refinement and were abandoned. As this implies that the Ce sublattice retains

the centrosymmetric space group R -3 m, Friedel pairs of reflections were merged

and no attempt was made to determine the absolute structure of the crystal.

Hydrogen atoms were positioned geometrically, assuming an arbitrary orientation

with respect to the C-C axis.

Attempts to refine the structure in the lower symmetry space groups R 3 and C 2

with the additional apparent symmetry assumed to be due to twinning led to

models that agreed less well with the diffraction adata and were abandoned.

;

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

_cell_length_a                   9.4931(3)

_cell_angle_alpha                90

_cell_length_b                   9.4931(3)

_cell_angle_beta                 90

_cell_length_c                   22.1762(8)

_cell_angle_gamma                120

_cell_volume                     1730.75(10)

_symmetry_cell_setting           Trigonal

_symmetry_space_group_name_H-M   'R 3 2 '

loop_

_symmetry_equiv_pos_as_xyz

x,y,z
x+1/3,y+2/3,z+2/3
x+2/3,y+1/3,z+1/3
-y,x-y,z
-y+1/3,x-y+2/3,z+2/3
-y+2/3,x-y+1/3,z+1/3
-x+y,-x,z
-x+y+1/3,-x+2/3,z+2/3
-x+y+2/3,-x+1/3,z+1/3
y,x,-z
y+1/3,x+2/3,-z+2/3
y+2/3,x+1/3,-z+1/3
x-y,-y,-z
x-y+1/3,-y+2/3,-z+2/3
x-y+2/3,-y+1/3,-z+1/3
-x,-x+y,-z
-x+1/3,-x+y+2/3,-z+2/3
-x+2/3,-x+y+1/3,-z+1/3

loop_

_atom_type_symbol

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_Cromer_Mann_a1

_atom_type_scat_Cromer_Mann_b1

_atom_type_scat_Cromer_Mann_a2

_atom_type_scat_Cromer_Mann_b2

_atom_type_scat_Cromer_Mann_a3

_atom_type_scat_Cromer_Mann_b3

_atom_type_scat_Cromer_Mann_a4

_atom_type_scat_Cromer_Mann_b4

_atom_type_scat_Cromer_Mann_c

_atom_type_scat_source

'Ce ' -0.2486 2.6331 21.1671 2.8122 19.7695 0.2268 11.8513 17.6083 3.3305
127.1130 1.8626 International_Tables_Vol_IV_Table_2.2B
'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B

_cell_formula_units_Z            3

_chemical_formula_sum            ' C28 H36 Ce '

_chemical_formula_moiety         ' C28 H36 Ce '

_chemical_compound_source        
;

synthesis as described

;

_chemical_formula_weight         512.71

_cell_measurement_reflns_used    2932

_cell_measurement_theta_min      5

_cell_measurement_theta_max      28

_cell_measurement_temperature    150

_exptl_crystal_description       ' hexagonal plate '

_exptl_crystal_colour            ' black '

_exptl_crystal_size_min          0.03

_exptl_crystal_size_mid          0.10

_exptl_crystal_size_max          0.10

_exptl_crystal_density_diffrn    1.476

_exptl_crystal_density_meas      ?

# Non-dispersive F(000):

_exptl_crystal_F_000             786

_exptl_absorpt_coefficient_mu    1.984

_diffrn_measurement_method       \w

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_process_details   
;

Denzo/Scalepack (Otwinowski & Minor, 1996)

;

_exptl_absorpt_correction_T_min  0.82

_exptl_absorpt_correction_T_max  0.94

_diffrn_standards_interval_time  0

_diffrn_standards_interval_count 0

_diffrn_standards_number         0

_diffrn_standards_decay_%        0.00

_diffrn_ambient_temperature      150

_diffrn_reflns_number            2932

_reflns_number_total             520

_diffrn_reflns_av_R_equivalents  0.034

_diffrn_reflns_theta_min         5.105

_diffrn_reflns_theta_max         27.472

_diffrn_measured_fraction_theta_max 1.000

_diffrn_reflns_theta_full        27.472

_diffrn_measured_fraction_theta_full 1.000

_diffrn_reflns_limit_h_min       -12

_diffrn_reflns_limit_h_max       12

_diffrn_reflns_limit_k_min       -6

_diffrn_reflns_limit_k_max       6

_diffrn_reflns_limit_l_min       -28

_diffrn_reflns_limit_l_max       28

_reflns_limit_h_min              -10

_reflns_limit_h_max              0

_reflns_limit_k_min              0

_reflns_limit_k_max              12

_reflns_limit_l_min              0

_reflns_limit_l_max              28

_refine_diff_density_min         -1.01

_refine_diff_density_max         0.72

_refine_ls_number_reflns         520

_refine_ls_number_restraints     176

_refine_ls_number_parameters     130

#_refine_ls_R_factor_ref 0.0267

_refine_ls_wR_factor_ref         0.0282

_refine_ls_goodness_of_fit_ref   0.9774

#_reflns_number_all 520

_refine_ls_R_factor_all          0.0267

_refine_ls_wR_factor_all         0.0282

# The I/u(I) cutoff below was used for refinement as

# well as the _gt R-factors:

_reflns_threshold_expression     I>3.00u(I)

_reflns_number_gt                520

_refine_ls_R_factor_gt           0.0267

_refine_ls_wR_factor_gt          0.0282

_refine_ls_shift/su_max          0.040540

_refine_ls_structure_factor_coef F

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
;

Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)

[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]

where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax

Method = Robust Weighting (Prince, 1982)

W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^

A~i~ are:

0.826 -0.389 0.485

;

_diffrn_radiation_type           'Mo K\a'

_diffrn_radiation_wavelength     0.71073

# Uequiv = arithmetic mean of Ui

# i.e. Ueqiv = (U1+U2+U3)/3

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_occupancy

_atom_site_adp_type

_atom_site_refinement_flags_posn

_atom_site_refinement_flags_adp

_atom_site_refinement_flags_occupancy

_atom_site_refinement_disorder_assembly

_atom_site_refinement_disorder_group

Ce1 Ce 0.6667 0.3333 0.8333 0.0183 1.0000 Uani DS TU . 1 -1
C1 C 0.4836(15) 0.3440(16) 0.7414(6) 0.0289 0.3333 Uani D U . 1 -1
C2 C 0.4151(14) 0.1743(14) 0.7453(6) 0.0303 0.3333 Uani D U . 1 -1
C3 C 0.5330(15) 0.1250(14) 0.7397(6) 0.0339 0.3333 Uani D U . 1 -1
C4 C 0.6831(14) 0.2709(17) 0.7264(4) 0.0291 0.3333 Uani D U . 1 -1
C5 C 0.8534(15) 0.3338(16) 0.7414(6) 0.0294 0.3333 Uani D U . 1 -1
C6 C 0.9216(13) 0.5042(14) 0.7484(6) 0.0284 0.3333 Uani D U . 1 -1
C7 C 0.8017(14) 0.5514(13) 0.7439(6) 0.0257 0.3333 Uani D U . 1 -1
C8 C 0.6520(13) 0.4058(15) 0.7275(4) 0.0262 0.3333 Uani D U . 1 -1
C9 C 0.398(2) 0.442(2) 0.7453(10) 0.0308 0.3333 Uani D U . 1 -1
C10 C 0.234(2) 0.056(2) 0.7602(8) 0.0318 0.3333 Uani D U . 1 -1
C11 C 0.503(2) -0.048(2) 0.7405(10) 0.0361 0.3333 Uani D U . 1 -1
C12 C 0.942(2) 0.238(2) 0.7453(10) 0.0332 0.3333 Uani D U . 1 -1
C13 C 1.1011(19) 0.621(2) 0.7630(9) 0.0385 0.3333 Uani D U . 1 -1
C14 C 0.826(2) 0.7199(19) 0.7510(10) 0.0292 0.3333 Uani D U . 1 -1
H91 H 0.3372 0.4294 0.7070 0.0335 0.3333 Uiso . . . 1 -1
H92 H 0.3194 0.4015 0.7799 0.0335 0.3333 Uiso . . . 1 -1
H93 H 0.4797 0.5591 0.7517 0.0335 0.3333 Uiso . . . 1 -1
H101 H 0.1702 0.0163 0.7219 0.0328 0.3333 Uiso . . . 1 -1
H102 H 0.2241 -0.0393 0.7834 0.0328 0.3333 Uiso . . . 1 -1
H103 H 0.1901 0.1132 0.7850 0.0328 0.3333 Uiso . . . 1 -1
H111 H 0.4527 -0.1030 0.7014 0.0416 0.3333 Uiso . . . 1 -1
H112 H 0.4273 -0.1099 0.7744 0.0416 0.3333 Uiso . . . 1 -1
H113 H 0.6083 -0.0462 0.7463 0.0416 0.3333 Uiso . . . 1 -1
H121 H 1.0043 0.2533 0.7073 0.0405 0.3333 Uiso . . . 1 -1
H122 H 1.0186 0.2785 0.7803 0.0405 0.3333 Uiso . . . 1 -1
H123 H 0.8610 0.1204 0.7510 0.0405 0.3333 Uiso . . . 1 -1
H131 H 1.1636 0.6635 0.7246 0.0418 0.3333 Uiso . . . 1 -1
H132 H 1.1458 0.5616 0.7862 0.0418 0.3333 Uiso . . . 1 -1
H133 H 1.1111 0.7135 0.7877 0.0418 0.3333 Uiso . . . 1 -1
H141 H 0.8774 0.7845 0.7137 0.0318 0.3333 Uiso . . . 1 -1
H142 H 0.8985 0.7745 0.7864 0.0318 0.3333 Uiso . . . 1 -1
H143 H 0.7184 0.7126 0.7577 0.0318 0.3333 Uiso . . . 1 -1

loop_

_atom_site_aniso_label

_atom_site_aniso_U_11

_atom_site_aniso_U_22

_atom_site_aniso_U_33

_atom_site_aniso_U_23

_atom_site_aniso_U_13

_atom_site_aniso_U_12

Ce1 0.01986(17) 0.01986(17) 0.0153(2) 0.0000 0.0000 0.00993(8)
C1 0.028(5) 0.030(5) 0.018(5) 0.005(5) -0.005(4) 0.007(5)
C2 0.034(5) 0.030(5) 0.018(4) 0.002(4) -0.008(3) 0.009(4)
C3 0.037(6) 0.034(5) 0.023(4) -0.008(3) -0.011(4) 0.012(4)
C4 0.034(5) 0.034(6) 0.018(3) -0.008(5) -0.004(4) 0.016(4)
C5 0.030(5) 0.033(5) 0.025(5) -0.007(5) 0.004(3) 0.015(5)
C6 0.025(5) 0.030(5) 0.022(4) -0.001(4) 0.005(3) 0.007(4)
C7 0.028(5) 0.023(5) 0.018(4) 0.000(3) 0.001(4) 0.007(4)
C8 0.030(5) 0.025(6) 0.015(3) 0.001(4) -0.002(4) 0.007(4)
C9 0.034(7) 0.031(7) 0.019(6) 0.004(6) -0.004(6) 0.010(6)
C10 0.035(6) 0.033(7) 0.014(6) 0.002(6) -0.007(6) 0.007(6)
C11 0.039(9) 0.036(6) 0.029(6) -0.013(5) -0.013(7) 0.016(6)
C12 0.037(7) 0.033(7) 0.032(7) -0.010(6) 0.003(6) 0.019(6)
C13 0.028(6) 0.035(7) 0.041(7) -0.005(6) -0.005(6) 0.007(6)
C14 0.026(8) 0.024(6) 0.030(6) -0.004(5) 0.000(6) 0.006(6)

_refine_ls_extinction_method     None

loop_

_oxford_twin_element_scale_factors

0.678(5)
0.322(5)

loop_

_geom_bond_atom_site_label_1

_geom_bond_site_symmetry_1

_geom_bond_atom_site_label_2

_geom_bond_site_symmetry_2

_geom_bond_distance

_geom_bond_publ_flag

Ce1 . C1 . 2.713(11) yes
Ce1 . C2 . 2.862(10) yes
Ce1 . C3 . 2.707(10) yes
Ce1 . C4 . 2.468(9) yes
Ce1 . C5 . 2.701(11) yes
Ce1 . C6 . 2.848(10) yes
Ce1 . C7 . 2.685(10) yes
Ce1 . C8 . 2.469(9) yes
C1 . C2 . 1.406(13) yes
C1 . C8 . 1.435(12) yes
C1 . C9 . 1.514(15) yes
C2 . C3 . 1.418(13) yes
C2 . C10 . 1.550(14) yes
C3 . C4 . 1.436(12) yes
C3 . C11 . 1.524(14) yes
C4 . C5 . 1.455(13) yes
C4 . C8 . 1.451(13) yes
C5 . C6 . 1.419(13) yes
C5 . C12 . 1.514(14) yes
C6 . C7 . 1.420(12) yes
C6 . C13 . 1.532(14) yes
C7 . C8 . 1.448(12) yes
C7 . C14 . 1.506(14) yes
C9 . H91 . 1.000 no
C9 . H92 . 1.000 no
C9 . H93 . 1.000 no
C10 . H101 . 1.000 no
C10 . H102 . 1.000 no
C10 . H103 . 1.000 no
C11 . H111 . 1.000 no
C11 . H112 . 1.000 no
C11 . H113 . 1.000 no
C12 . H121 . 1.000 no
C12 . H122 . 1.000 no
C12 . H123 . 1.000 no
C13 . H131 . 1.000 no
C13 . H132 . 1.000 no
C13 . H133 . 1.000 no
C14 . H141 . 1.000 no
C14 . H142 . 1.000 no
C14 . H143 . 1.000 no

loop_

_geom_angle_atom_site_label_1

_geom_angle_site_symmetry_1

_geom_angle_atom_site_label_2

_geom_angle_site_symmetry_2

_geom_angle_atom_site_label_3

_geom_angle_site_symmetry_3

_geom_angle

_geom_angle_publ_flag

C1 . Ce1 . C1 11_546 144.9(5) yes
C1 . Ce1 . C1 14_556 97.5(6) yes
C1 . Ce1 . C1 17_656 138.1(6) yes
C1 . Ce1 . C2 . 29.1(3) yes
C1 . Ce1 . C2 11_546 117.6(4) yes
C1 . Ce1 . C2 14_556 97.0(5) yes
C1 . Ce1 . C2 17_656 162.3(4) yes
C1 . Ce1 . C3 . 51.4(3) yes
C1 . Ce1 . C3 11_546 105.2(4) yes
C1 . Ce1 . C3 14_556 119.2(4) yes
C1 . Ce1 . C3 17_656 168.3(4) yes
C1 . Ce1 . C4 . 53.5(4) yes
C1 . Ce1 . C4 11_546 122.7(4) yes
C1 . Ce1 . C4 14_556 146.7(5) yes
C1 . Ce1 . C4 17_656 142.0(4) yes
C1 . Ce1 . C5 . 82.2(3) yes
C1 . Ce1 . C5 11_546 109.5(4) yes
C1 . Ce1 . C5 14_556 178.2(4) yes
C1 . Ce1 . C5 17_656 111.6(3) yes
C1 . Ce1 . C6 4_655 13.5(4) yes
C1 . Ce1 . C6 11_546 124.6(4) yes
C1 . Ce1 . C6 14_556 152.3(4) yes
C1 . Ce1 . C6 17_656 92.1(4) yes
C1 . Ce1 . C7 . 58.9(3) yes
C1 . Ce1 . C7 11_546 153.2(4) yes
C1 . Ce1 . C7 14_556 129.6(4) yes
C1 . Ce1 . C7 17_656 97.8(4) yes
C1 . Ce1 . C8 . 31.7(3) yes
C1 . Ce1 . C8 11_546 156.6(4) yes
C1 . Ce1 . C8 14_556 126.4(5) yes
C1 . Ce1 . C8 17_656 129.1(5) yes
C2 . Ce1 . C2 11_546 94.2(5) yes
C2 . Ce1 . C2 14_556 110.4(5) yes
C2 . Ce1 . C2 17_656 167.3(5) yes
C2 . Ce1 . C3 . 29.3(3) yes
C2 . Ce1 . C3 11_546 93.1(5) yes
C2 . Ce1 . C3 14_556 138.9(5) yes
C2 . Ce1 . C3 17_656 139.7(4) yes
C2 . Ce1 . C4 . 49.8(3) yes
C2 . Ce1 . C4 11_546 121.7(5) yes
C2 . Ce1 . C4 14_556 148.8(4) yes
C2 . Ce1 . C4 17_656 125.9(4) yes
C2 . Ce1 . C5 . 81.9(4) yes
C2 . Ce1 . C5 11_546 126.0(4) yes
C2 . Ce1 . C5 14_556 152.7(4) yes
C2 . Ce1 . C5 17_656 93.9(4) yes
C2 . Ce1 . C6 . 95.5(3) yes
C2 . Ce1 . C6 11_546 150.5(4) yes
C2 . Ce1 . C6 14_556 123.3(4) yes
C2 . Ce1 . C6 17_656 86.3(3) yes
C2 . Ce1 . C7 . 81.6(3) yes
C2 . Ce1 . C7 11_546 175.3(5) yes
C2 . Ce1 . C7 14_556 104.6(4) yes
C2 . Ce1 . C7 17_656 105.3(3) yes
C2 . Ce1 . C8 . 49.5(3) yes
C2 . Ce1 . C8 11_546 143.3(4) yes
C2 . Ce1 . C8 14_556 115.3(4) yes
C2 . Ce1 . C8 17_656 135.9(3) yes
C3 . Ce1 . C3 11_546 106.3(6) yes
C3 . Ce1 . C3 14_556 168.1(5) yes
C3 . Ce1 . C3 17_656 120.5(6) yes
C3 . Ce1 . C4 . 31.8(3) yes
C3 . Ce1 . C4 11_546 138.1(5) yes
C3 . Ce1 . C4 14_556 152.6(3) yes
C3 . Ce1 . C4 17_656 125.5(5) yes
C3 . Ce1 . C5 . 59.3(3) yes
C3 . Ce1 . C5 11_546 154.9(4) yes
C3 . Ce1 . C5 14_556 130.3(4) yes
C3 . Ce1 . C5 17_656 100.7(4) yes
C3 . Ce1 . C6 . 82.1(3) yes
C3 . Ce1 . C6 11_546 171.2(4) yes
C3 . Ce1 . C6 14_556 104.7(4) yes
C3 . Ce1 . C6 17_656 106.3(4) yes
C3 . Ce1 . C7 . 82.2(4) yes
C3 . Ce1 . C7 11_546 152.1(4) yes
C3 . Ce1 . C7 14_556 98.9(4) yes
C3 . Ce1 . C7 17_656 131.5(3) yes
C3 . Ce1 . C8 . 53.3(3) yes
C3 . Ce1 . C8 11_546 136.9(4) yes
C3 . Ce1 . C8 14_556 123.8(4) yes
C3 . Ce1 . C8 17_656 154.4(4) yes
C4 . Ce1 . C4 11_546 169.8(6) yes
C4 . Ce1 . C4 14_556 158.9(6) yes
C4 . Ce1 . C4 17_656 148.5(7) yes
C4 . Ce1 . C5 . 32.3(3) yes
C4 . Ce1 . C5 11_546 154.6(4) yes
C4 . Ce1 . C5 14_556 127.2(5) yes
C4 . Ce1 . C5 17_656 131.9(5) yes
C4 . Ce1 . C6 . 50.5(3) yes
C4 . Ce1 . C6 11_546 139.6(4) yes
C4 . Ce1 . C6 14_556 115.4(4) yes
C4 . Ce1 . C6 17_656 135.6(3) yes
C4 . Ce1 . C7 . 54.0(4) yes
C4 . Ce1 . C7 11_546 134.3(4) yes
C4 . Ce1 . C7 14_556 123.7(4) yes
C4 . Ce1 . C7 17_656 151.3(4) yes
C4 . Ce1 . C8 . 34.2(3) yes
C4 . Ce1 . C8 11_546 147.9(3) yes
C4 . Ce1 . C8 14_556 154.0(3) yes
C4 . Ce1 . C8 17_656 173.7(4) yes
C5 . Ce1 . C5 11_546 141.6(6) yes
C5 . Ce1 . C5 14_556 98.1(6) yes
C5 . Ce1 . C5 17_656 141.9(6) yes
C5 . Ce1 . C6 . 29.5(3) yes
C5 . Ce1 . C6 11_546 113.8(4) yes
C5 . Ce1 . C6 14_556 97.4(4) yes
C5 . Ce1 . C6 17_656 164.8(4) yes
C5 . Ce1 . C7 . 51.8(4) yes
C5 . Ce1 . C7 11_546 102.0(4) yes
C5 . Ce1 . C7 14_556 119.9(4) yes
C5 . Ce1 . C7 17_656 165.2(4) yes
C5 . Ce1 . C8 . 53.9(4) yes
C5 . Ce1 . C8 11_546 121.1(4) yes
C5 . Ce1 . C8 14_556 147.8(4) yes
C5 . Ce1 . C8 17_656 142.2(4) yes
C6 . Ce1 . C6 11_546 89.6(5) yes
C6 . Ce1 . C6 14_556 111.2(5) yes
C6 . Ce1 . C6 17_656 163.4(5) yes
C6 . Ce1 . C7 11_546 89.1(4) yes
C6 . Ce1 . C7 14_556 140.0(4) yes
C6 . Ce1 . C7 17_656 135.7(4) yes
C6 . Ce1 . C8 . 50.4(3) yes
C6 . Ce1 . C8 11_546 118.6(4) yes
C6 . Ce1 . C8 14_556 149.1(4) yes
C6 . Ce1 . C8 17_656 123.3(4) yes
C7 . Ce1 . C7 11_546 102.8(5) yes
C7 . Ce1 . C7 14_556 169.5(5) yes
C7 . Ce1 . C7 17_656 115.7(6) yes
C7 . Ce1 . C8 . 32.3(3) yes
C7 . Ce1 . C8 11_546 135.0(4) yes
C7 . Ce1 . C8 14_556 151.8(3) yes
C7 . Ce1 . C8 17_656 121.3(5) yes
C8 . Ce1 . C8 11_546 167.2(5) yes
C8 . Ce1 . C8 14_556 157.4(6) yes
C8 . Ce1 . C8 17_656 144.3(6) yes
Ce1 . C1 . C2 . 81.4(6) yes
Ce1 . C1 . C8 . 64.7(5) yes
C2 . C1 . C8 . 105.3(8) yes
Ce1 . C1 . C9 . 122.1(10) yes
C2 . C1 . C9 . 128.1(9) yes
C8 . C1 . C9 . 126.4(10) yes
Ce1 . C2 . C1 . 69.6(5) yes
Ce1 . C2 . C3 . 69.3(5) yes
C1 . C2 . C3 . 112.6(8) yes
Ce1 . C2 . C10 . 124.6(9) yes
C1 . C2 . C10 . 123.7(10) yes
C3 . C2 . C10 . 123.5(10) yes
Ce1 . C3 . C2 . 81.4(6) yes
Ce1 . C3 . C4 . 64.9(5) yes
C2 . C3 . C4 . 105.4(8) yes
Ce1 . C3 . C11 . 123.1(10) yes
C2 . C3 . C11 . 127.0(10) yes
C4 . C3 . C11 . 127.2(10) yes
Ce1 . C4 . C3 . 83.3(6) yes
Ce1 . C4 . C5 . 82.7(6) yes
C3 . C4 . C5 . 135.4(10) yes
Ce1 . C4 . C8 . 72.9(6) yes
C3 . C4 . C8 . 107.8(8) yes
C5 . C4 . C8 . 108.0(8) yes
Ce1 . C5 . C4 . 65.0(5) yes
Ce1 . C5 . C6 . 81.0(6) yes
C4 . C5 . C6 . 105.8(8) yes
Ce1 . C5 . C12 . 121.0(9) yes
C4 . C5 . C12 . 127.1(10) yes
C6 . C5 . C12 . 127.0(9) yes
Ce1 . C6 . C5 . 69.5(6) yes
Ce1 . C6 . C7 . 68.9(5) yes
C5 . C6 . C7 . 111.8(7) yes
Ce1 . C6 . C13 . 126.4(9) yes
C5 . C6 . C13 . 123.8(9) yes
C7 . C6 . C13 . 124.3(10) yes
Ce1 . C7 . C6 . 81.6(6) yes
Ce1 . C7 . C8 . 65.6(5) yes
C6 . C7 . C8 . 106.0(8) yes
Ce1 . C7 . C14 . 120.1(10) yes
C6 . C7 . C14 . 127.3(9) yes
C8 . C7 . C14 . 126.6(10) yes
Ce1 . C8 . C1 . 83.6(6) yes
Ce1 . C8 . C4 . 72.9(6) yes
C1 . C8 . C4 . 108.7(8) yes
Ce1 . C8 . C7 . 82.1(5) yes
C1 . C8 . C7 . 134.2(9) yes
C4 . C8 . C7 . 108.1(8) yes
C1 . C9 . H91 . 109.471 no
C1 . C9 . H92 . 109.480 no
H91 . C9 . H92 . 109.463 no
H91 . C9 . H93 . 109.476 no
H92 . C9 . H93 . 109.481 no
C2 . C10 . H101 . 109.463 no
C2 . C10 . H102 . 109.455 no
H101 . C10 . H102 . 109.490 no
C2 . C10 . H103 . 109.459 no
H101 . C10 . H103 . 109.486 no
H102 . C10 . H103 . 109.475 no
C3 . C11 . H111 . 109.477 no
C3 . C11 . H112 . 109.475 no
H111 . C11 . H112 . 109.486 no
C3 . C11 . H113 . 109.444 no
H111 . C11 . H113 . 109.476 no
H112 . C11 . H113 . 109.470 no
C5 . C12 . H121 . 109.473 no
C5 . C12 . H122 . 109.482 no
H121 . C12 . H122 . 109.478 no
C5 . C12 . H123 . 109.447 no
H121 . C12 . H123 . 109.471 no
H122 . C12 . H123 . 109.476 no
C6 . C13 . H131 . 109.453 no
C6 . C13 . H132 . 109.464 no
H131 . C13 . H132 . 109.466 no
C6 . C13 . H133 . 109.470 no
H131 . C13 . H133 . 109.483 no
H132 . C13 . H133 . 109.491 no
C7 . C14 . H141 . 109.470 no
C7 . C14 . H142 . 109.479 no
H141 . C14 . H142 . 109.478 no
C7 . C14 . H143 . 109.449 no
H141 . C14 . H143 . 109.473 no
H142 . C14 . H143 . 109.479 no