# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_test
_audit_creation_date             2014-05-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C15 H11'
_chemical_formula_sum            'C15 H11'
_chemical_formula_weight         191.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b n a'
_space_group_name_Hall           '-P 2ac 2b'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x, -y+1/2, -z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x, y-1/2, z'
8 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.007(2)
_cell_length_b                   9.991(3)
_cell_length_c                   23.493(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2114.0(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3137
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.558
_cell_measurement_theta_min      2.421
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             808
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9705
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.42
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1481
_reflns_number_total             1855
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.23A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.103
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1855
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0437P)²+0.2655P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0964
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
C1 C 0.69687(13) 0.20136(12) 0.05739(5) 0.0471(3) Uani 1 d . . .
C2 C 0.55310(13) 0.23125(12) 0.02883(5) 0.0456(3) Uani 1 d . . .
C3 C 0.40719(13) 0.17929(13) 0.11933(5) 0.0515(3) Uani 1 d . . .
C4 C 0.41863(13) 0.21612(12) 0.05813(5) 0.0489(3) Uani 1 d . . .
C5 C 0.77587(14) 0.08958(14) 0.04151(6) 0.0575(4) Uani 1 d . . .
H5 H 0.7417 0.0373 0.0115 0.069 Uiso 1 calc . . R
C6 C 0.47926(16) 0.07027(15) 0.14220(6) 0.0633(4) Uani 1 d . . .
H6 H 0.5447 0.0214 0.1197 0.076 Uiso 1 calc . . R
C7 C 0.28817(14) 0.23462(13) 0.02834(5) 0.0555(3) Uani 1 d . . .
H7 H 0.1981 0.2260 0.0473 0.067 Uiso 1 calc . . R
C8 C 0.90407(16) 0.05371(17) 0.06908(7) 0.0676(4) Uani 1 d . . .
H8 H 0.9551 -0.0229 0.0580 0.081 Uiso 1 calc . . R
C9 C 0.75224(16) 0.27942(15) 0.10091(6) 0.0595(4) Uani 1 d . . .
H9 H 0.7020 0.3565 0.1120 0.071 Uiso 1 calc . . R
C10 C 0.95653(16) 0.12968(19) 0.11244(7) 0.0725(5) Uani 1 d . . .
H10 H 1.0427 0.1046 0.1315 0.087 Uiso 1 calc . . R
C11 C 0.31234(16) 0.25047(16) 0.15443(6) 0.0638(4) Uani 1 d . . .
H11 H 0.2632 0.3251 0.1401 0.077 Uiso 1 calc . . R
C12 C 0.3609(2) 0.10316(19) 0.23154(7) 0.0800(5) Uani 1 d . . .
H12 H 0.3447 0.0768 0.2690 0.096 Uiso 1 calc . . R
C13 C 0.45605(19) 0.03233(17) 0.19792(6) 0.0747(5) Uani 1 d . . .
H13 H 0.5054 -0.0418 0.2126 0.090 Uiso 1 calc . . R
C14 C 0.88236(17) 0.24336(18) 0.12812(6) 0.0717(5) Uani 1 d . . .
H14 H 0.9197 0.2967 0.1572 0.086 Uiso 1 calc . . R
C15 C 0.28936(19) 0.21286(19) 0.21017(6) 0.0771(5) Uani 1 d . . .
H15 H 0.2254 0.2620 0.2332 0.092 Uiso 1 calc . . R


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.4887(17) . ?
C1 C5 1.3757(18) . ?
C1 C9 1.3791(17) . ?
C2 C2 1.406(2) 3 ?
C2 C4 1.4012(17) . ?
C3 C4 1.4879(18) . ?
C3 C6 1.377(2) . ?
C3 C11 1.3840(19) . ?
C4 C7 1.3800(17) . ?
C5 C8 1.3716(19) . ?
C6 C13 1.3787(19) . ?
C7 C7 1.367(3) 3 ?
C8 C10 1.355(2) . ?
C9 C14 1.383(2) . ?
C10 C14 1.368(2) . ?
C11 C15 1.378(2) . ?
C12 C13 1.363(2) . ?
C12 C15 1.367(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 C1 C2 119.38(11) . . ?
C5 C1 C9 118.23(12) . . ?
C9 C1 C2 122.36(12) . . ?
C2 C2 C1 119.20(6) 3 . ?
C4 C2 C1 120.59(11) . . ?
C4 C2 C2 120.14(7) . 3 ?
C6 C3 C4 122.68(12) . . ?
C6 C3 C11 117.71(13) . . ?
C11 C3 C4 119.44(12) . . ?
C2 C4 C3 124.14(11) . . ?
C7 C4 C2 118.20(11) . . ?
C7 C4 C3 117.65(11) . . ?
C8 C5 C1 121.30(14) . . ?
C3 C6 C13 121.09(14) . . ?
C7 C7 C4 121.61(7) 3 . ?
C10 C8 C5 120.13(15) . . ?
C1 C9 C14 120.12(14) . . ?
C8 C10 C14 119.81(14) . . ?
C15 C11 C3 121.25(15) . . ?
C13 C12 C15 119.97(15) . . ?
C12 C13 C6 120.18(16) . . ?
C10 C14 C9 120.37(14) . . ?
C12 C15 C11 119.80(15) . . ?

_database_code_depnum_ccdc_archive 'CCDC 991012'
#######################################################################
#
#                 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_test
_audit_creation_date             2014-05-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H26'
_chemical_formula_sum            'C36 H26'
_chemical_formula_weight         458.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.355(15)
_cell_length_b                   12.000(17)
_cell_length_c                   12.897(18)
_cell_angle_alpha                63.27(2)
_cell_angle_beta                 68.47(3)
_cell_angle_gamma                65.42(2)
_cell_volume                     1269(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1452
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.179
_cell_measurement_theta_min      2.494
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             484
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.1263
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6108
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1999
_reflns_number_total             4350
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.23A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1857
_refine_ls_R_factor_gt           0.0920
_refine_ls_restrained_S_all      0.960
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1929P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2394
_refine_ls_wR_factor_ref         0.3151
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C9(H9), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
C1 C 0.7906(7) 0.7533(4) -0.1121(5) 0.0695(16) Uani 1 d . . .
H1 H 0.8887 0.7054 -0.1235 0.083 Uiso 1 calc . . R
C2 C 0.7229(4) 0.4749(3) 0.1115(4) 0.0441(11) Uani 1 d . . .
C3 C 0.6598(5) 0.5456(3) 0.1962(4) 0.0448(12) Uani 1 d . . .
C4 C 0.7338(4) 0.5437(3) -0.0090(4) 0.0425(11) Uani 1 d . . .
C5 C 0.8940(5) 0.2633(3) -0.1233(4) 0.0478(12) Uani 1 d . . .
C6 C 0.8043(5) 0.5515(3) -0.2186(4) 0.0449(12) Uani 1 d . . .
C7 C 0.8245(5) 0.2780(3) 0.0717(4) 0.0521(13) Uani 1 d . . .
H7 H 0.8559 0.1870 0.0993 0.063 Uiso 1 calc . . R
C8 C 0.7906(4) 0.4789(3) -0.0901(4) 0.0446(11) Uani 1 d . . .
C9 C 0.5441(6) 0.7584(4) -0.0391(5) 0.0779(18) Uani 1 d . . .
H9 H 0.4732 0.7156 -0.0002 0.093 Uiso 1 calc . . R
C10 C 0.8366(5) 0.3431(3) -0.0475(4) 0.0458(12) Uani 1 d . . .
C11 C 0.6868(5) 0.6888(3) -0.0552(4) 0.0458(12) Uani 1 d . . .
C12 C 0.7689(5) 0.3389(3) 0.1532(4) 0.0459(12) Uani 1 d . . .
C13 C 0.7656(5) 0.2554(4) 0.2783(4) 0.0498(12) Uani 1 d . . .
C14 C 0.8140(5) 0.2769(4) -0.1954(4) 0.0557(13) Uani 1 d . . .
H14 H 0.7236 0.3400 -0.1996 0.067 Uiso 1 calc . . R
C15 C 1.0268(5) 0.1693(4) -0.1202(5) 0.0581(14) Uani 1 d . . .
H15 H 1.0825 0.1589 -0.0722 0.070 Uiso 1 calc . . R
C16 C 0.6840(5) 0.6366(4) -0.2662(4) 0.0536(13) Uani 1 d . . .
H16 H 0.5921 0.6511 -0.2161 0.064 Uiso 1 calc . . R
C17 C 0.5373(5) 0.5278(4) 0.2842(4) 0.0556(13) Uani 1 d . . .
H17 H 0.4947 0.4694 0.2910 0.067 Uiso 1 calc . . R
C18 C 0.7216(5) 0.6313(4) 0.1902(5) 0.0566(13) Uani 1 d . . .
H18 H 0.8043 0.6460 0.1316 0.068 Uiso 1 calc . . R
C19 C 0.9362(5) 0.5331(4) -0.2958(5) 0.0556(13) Uani 1 d . . .
H19 H 1.0182 0.4748 -0.2657 0.067 Uiso 1 calc . . R
C20 C 1.0783(6) 0.0921(4) -0.1845(5) 0.0653(15) Uani 1 d . . .
H20 H 1.1685 0.0284 -0.1805 0.078 Uiso 1 calc . . R
C21 C 0.8670(6) 0.1982(4) -0.2602(5) 0.0646(15) Uani 1 d . . .
H21 H 0.8121 0.2075 -0.3083 0.077 Uiso 1 calc . . R
C22 C 0.9979(6) 0.1071(4) -0.2561(5) 0.0658(15) Uani 1 d . . .
H22 H 1.0337 0.0543 -0.3017 0.079 Uiso 1 calc . . R
C23 C 0.6613(6) 0.6947(4) 0.2705(5) 0.0678(16) Uani 1 d . . .
H23 H 0.7050 0.7501 0.2678 0.081 Uiso 1 calc . . R
C24 C 0.6995(6) 0.6996(4) -0.3868(5) 0.0629(14) Uani 1 d . . .
H24 H 0.6178 0.7561 -0.4180 0.075 Uiso 1 calc . . R
C25 C 0.6951(6) 0.1614(4) 0.3314(5) 0.0622(14) Uani 1 d . . .
H25 H 0.6430 0.1566 0.2890 0.075 Uiso 1 calc . . R
C26 C 0.8421(6) 0.2616(4) 0.3419(5) 0.0659(15) Uani 1 d . . .
H26 H 0.8882 0.3259 0.3086 0.079 Uiso 1 calc . . R
C27 C 0.4786(6) 0.5921(5) 0.3595(5) 0.0690(16) Uani 1 d . . .
H27 H 0.3949 0.5793 0.4175 0.083 Uiso 1 calc . . R
C28 C 0.9523(6) 0.5974(5) -0.4161(5) 0.0683(15) Uani 1 d . . .
H28 H 1.0439 0.5848 -0.4668 0.082 Uiso 1 calc . . R
C29 C 0.8309(7) 0.6806(5) -0.4603(5) 0.0784(18) Uani 1 d . . .
H29 H 0.8398 0.7243 -0.5419 0.094 Uiso 1 calc . . R
C30 C 0.7780(8) 0.0810(6) 0.5064(6) 0.095(2) Uani 1 d . . .
H30 H 0.7824 0.0228 0.5837 0.114 Uiso 1 calc . . R
C31 C 0.5037(10) 0.8953(6) -0.0813(7) 0.110(3) Uani 1 d . . .
H31 H 0.4062 0.9450 -0.0715 0.132 Uiso 1 calc . . R
C32 C 0.7000(7) 0.0749(5) 0.4452(6) 0.0817(19) Uani 1 d . . .
H32 H 0.6506 0.0128 0.4802 0.098 Uiso 1 calc . . R
C33 C 0.6129(12) 0.9545(5) -0.1379(7) 0.114(3) Uani 1 d . . .
H33 H 0.5878 1.0454 -0.1668 0.137 Uiso 1 calc . . R
C34 C 0.5404(7) 0.6772(5) 0.3524(6) 0.0740(17) Uani 1 d . . .
H34 H 0.4979 0.7229 0.4048 0.089 Uiso 1 calc . . R
C35 C 0.8504(8) 0.1736(6) 0.4537(6) 0.090(2) Uani 1 d . . .
H35 H 0.9056 0.1759 0.4952 0.108 Uiso 1 calc . . R
C36 C 0.7514(10) 0.8857(6) -0.1518(6) 0.103(2) Uani 1 d . . .
H36 H 0.8226 0.9280 -0.1890 0.123 Uiso 1 calc . . R


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C11 1.376(7) . ?
C1 C36 1.355(8) . ?
C2 C3 1.480(6) . ?
C2 C4 1.380(6) . ?
C2 C12 1.390(5) . ?
C3 C17 1.377(7) . ?
C3 C18 1.384(7) . ?
C4 C8 1.394(6) . ?
C4 C11 1.483(5) . ?
C5 C10 1.471(6) . ?
C5 C14 1.376(7) . ?
C5 C15 1.370(6) . ?
C6 C8 1.469(6) . ?
C6 C16 1.382(6) . ?
C6 C19 1.362(7) . ?
C7 C10 1.360(6) . ?
C7 C12 1.366(6) . ?
C8 C10 1.388(5) . ?
C9 C11 1.352(7) . ?
C9 C31 1.400(8) . ?
C12 C13 1.463(6) . ?
C13 C25 1.377(7) . ?
C13 C26 1.375(7) . ?
C14 C21 1.354(6) . ?
C15 C20 1.336(7) . ?
C16 C24 1.370(7) . ?
C17 C27 1.326(7) . ?
C18 C23 1.371(7) . ?
C19 C28 1.367(7) . ?
C20 C22 1.367(7) . ?
C21 C22 1.343(7) . ?
C23 C34 1.332(8) . ?
C24 C29 1.338(8) . ?
C25 C32 1.370(8) . ?
C26 C35 1.358(8) . ?
C27 C34 1.372(8) . ?
C28 C29 1.368(8) . ?
C30 C32 1.360(9) . ?
C30 C35 1.378(10) . ?
C31 C33 1.383(12) . ?
C33 C36 1.315(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C36 C1 C11 120.8(6) . . ?
C4 C2 C3 120.1(3) . . ?
C4 C2 C12 119.8(4) . . ?
C12 C2 C3 120.1(4) . . ?
C17 C3 C2 120.9(4) . . ?
C17 C3 C18 117.7(4) . . ?
C18 C3 C2 121.5(4) . . ?
C2 C4 C8 121.0(3) . . ?
C2 C4 C11 120.5(3) . . ?
C8 C4 C11 118.5(4) . . ?
C14 C5 C10 121.4(4) . . ?
C15 C5 C10 120.6(4) . . ?
C15 C5 C14 118.0(4) . . ?
C16 C6 C8 121.6(4) . . ?
C19 C6 C8 120.8(4) . . ?
C19 C6 C16 117.5(4) . . ?
C10 C7 C12 123.7(3) . . ?
C4 C8 C6 121.3(3) . . ?
C10 C8 C4 118.8(4) . . ?
C10 C8 C6 119.9(4) . . ?
C11 C9 C31 119.5(7) . . ?
C7 C10 C5 117.1(3) . . ?
C7 C10 C8 118.8(4) . . ?
C8 C10 C5 124.0(4) . . ?
C1 C11 C4 119.3(4) . . ?
C9 C11 C1 119.6(4) . . ?
C9 C11 C4 121.0(5) . . ?
C2 C12 C13 124.8(4) . . ?
C7 C12 C2 117.9(4) . . ?
C7 C12 C13 117.3(3) . . ?
C25 C13 C12 120.2(4) . . ?
C26 C13 C12 120.9(5) . . ?
C26 C13 C25 118.7(5) . . ?
C21 C14 C5 120.0(4) . . ?
C20 C15 C5 121.6(5) . . ?
C24 C16 C6 120.3(5) . . ?
C27 C17 C3 121.4(5) . . ?
C23 C18 C3 120.1(5) . . ?
C6 C19 C28 122.3(4) . . ?
C15 C20 C22 119.7(4) . . ?
C22 C21 C14 120.9(5) . . ?
C21 C22 C20 119.8(4) . . ?
C34 C23 C18 120.2(5) . . ?
C29 C24 C16 120.7(4) . . ?
C32 C25 C13 121.6(6) . . ?
C35 C26 C13 119.9(6) . . ?
C17 C27 C34 120.4(6) . . ?
C19 C28 C29 118.7(5) . . ?
C24 C29 C28 120.5(5) . . ?
C32 C30 C35 120.0(6) . . ?
C33 C31 C9 118.2(7) . . ?
C30 C32 C25 119.0(6) . . ?
C36 C33 C31 121.7(6) . . ?
C23 C34 C27 120.1(5) . . ?
C26 C35 C30 120.8(6) . . ?
C33 C36 C1 120.2(7) . . ?

_database_code_depnum_ccdc_archive 'CCDC 991014'
#######################################################################
#
#                 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_p
_audit_creation_date             2014-05-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C72 H52 Si'
_chemical_formula_sum            'C72 H52 Si'
_chemical_formula_weight         945.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   11.607(4)
_cell_length_b                   12.911(4)
_cell_length_c                   19.928(7)
_cell_angle_alpha                84.703(6)
_cell_angle_beta                 79.983(6)
_cell_angle_gamma                64.604(6)
_cell_volume                     2656.3(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2744
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.17
_cell_measurement_theta_min      2.35
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             996
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13306
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.96
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5873
_reflns_number_total             9270
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.23A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         9270
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0584
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.096
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0615P)²+0.7872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1560
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C11A \\sim C11B \\sim C16B \\sim C15A \\sim C15B \\sim C16A \\sim C14B \\sim
C14A \\sim C13B \\sim C13A \\sim C12A \\sim C12B \\sim C9: within 1.7A with
sigma of 0.005 and sigma for terminal atoms of 0.08
3. Others
 Fixed Sof: C11B(0.5) C12A(0.5) H12A(0.5) C13B(0.5) H13A(0.5) C14B(0.5)
 H14A(0.5) C15A(0.5) H15A(0.5) C16B(0.5) H16B(0.5) C11A(0.5) C12B(0.5)
 H12B(0.5) C13A(0.5) H13C(0.5) C14A(0.5) H13B(0.5) C15B(0.5) H14B(0.5)
 C16A(0.5) H16A(0.5)
4.a Riding coordinates:
 C12A(H12A,C13B), C12A(H13A,C14B), C12A(H14A,C15A), C12A(H15A,C16B),
 C12A(H16B), C12B(H12B,C13A), C12B(H13C,C14A), C12B(H13B,C15B), C12B(H14B,C16A),
  C12B(H16A)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C14(H14), C20(H20), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28),
 C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43),
 C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C52(H52),
  C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C59(H59), C60(H60),
 C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67), C69(H69),
  C104(H104)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Si1 Si 0.297100(13) 0.839570(12) 0.233891(7) 0.03898(5) Uani 1 d . . .
C1 C 0.24951(4) 0.80941(4) 0.15328(3) 0.03755(16) Uani 1 d . . .
C2 C 0.21726(5) 0.76984(4) 0.02070(3) 0.04162(17) Uani 1 d . . .
C3 C 0.17463(4) 0.84071(4) 0.31008(3) 0.04044(17) Uani 1 d . . .
C4 C 0.24209(4) 0.88706(4) 0.09896(3) 0.04108(17) Uani 1 d . . .
H4 H 0.2476 0.9545 0.1071 0.049 Uiso 1 calc . . R
C5 C 0.22065(4) 0.68988(4) 0.07452(3) 0.04085(17) Uani 1 d . . .
C6 C 0.32074(5) 0.70374(4) 0.39092(3) 0.04521(18) Uani 1 d . . .
C7 C 0.22705(4) 0.87089(4) 0.03333(3) 0.04034(17) Uani 1 d . . .
C8 C 0.08137(5) 0.79890(4) 0.42348(3) 0.04291(17) Uani 1 d . . .
C9 C -0.04289(5) 0.87184(4) 0.41013(3) 0.04669(18) Uani 1 d . . .
C10 C 0.22172(5) 0.96412(4) -0.01868(3) 0.04358(18) Uani 1 d . . .
C11 C 0.19093(4) 0.78397(4) 0.37436(3) 0.03988(17) Uani 1 d . . .
C12 C 0.21136(5) 0.58179(4) 0.06075(3) 0.04577(18) Uani 1 d . . .
C13 C 0.47364(5) 0.74419(4) 0.23299(3) 0.04354(18) Uani 1 d . . .
C14 C 0.04817(5) 0.91158(4) 0.29907(3) 0.04484(18) Uani 1 d . . .
H14 H 0.0362 0.9489 0.2569 0.054 Uiso 1 calc . . R
C15 C 0.23480(4) 0.70983(4) 0.14027(3) 0.03885(17) Uani 1 d . . .
C16 C 0.23068(5) 0.62360(4) 0.19595(3) 0.04672(18) Uani 1 d . . .
C17 C 0.28894(4) 0.98986(4) 0.22317(3) 0.04159(17) Uani 1 d . . .
C18 C -0.06016(5) 0.92954(4) 0.34691(3) 0.04307(18) Uani 1 d . . .
C19 C 0.19984(5) 0.74921(4) -0.04900(3) 0.04716(19) Uani 1 d . . .
C20 C 0.38180(5) 1.00871(4) 0.17519(3) 0.0529(2) Uani 1 d . . .
H20 H 0.4498 0.9461 0.1533 0.063 Uiso 1 calc . . R
C21 C -0.19184(5) 1.00311(5) 0.32883(3) 0.04733(19) Uani 1 d . . .
C22 C 0.09434(5) 0.72854(5) 0.48868(3) 0.04967(19) Uani 1 d . . .
C23 C 0.12968(5) 1.00799(5) -0.06225(3) 0.0513(2) Uani 1 d . . .
H23 H 0.0719 0.9755 -0.0620 0.062 Uiso 1 calc . . R
C24 C 0.11958(5) 0.64678(5) 0.24202(3) 0.0601(2) Uani 1 d . . .
H24 H 0.0495 0.7176 0.2404 0.072 Uiso 1 calc . . R
C11B C -0.15390(11) 0.88192(11) 0.45952(7) 0.0645(3) Uani 0.50 d . . .
C12A C -0.20262(6) 0.93783(6) 0.51985(4) 0.0758(3) Uani 0.50 d . . .
H12A H -0.1521 0.9709 0.5352 0.091 Uiso 0.50 d . . R
C13B C -0.31738(6) 0.94630(6) 0.55935(4) 0.0931(4) Uani 0.50 d . . R
H13A H -0.3461 0.9852 0.6019 0.112 Uiso 0.50 d . . R
C14B C -0.39055(6) 0.89836(6) 0.53715(4) 0.1056(4) Uani 0.50 d . . R
H14A H -0.4698 0.9042 0.5644 0.127 Uiso 0.50 d . . R
C15A C -0.34896(6) 0.84196(6) 0.47546(4) 0.1007(4) Uani 0.50 d . . R
H15A H -0.3995 0.8089 0.4601 0.121 Uiso 0.50 d . . R
C16B C -0.23420(6) 0.83352(6) 0.43596(4) 0.0804(3) Uani 0.50 d . . R
H16B H -0.2055 0.7946 0.3934 0.096 Uiso 0.50 d . . R
C26 C 0.30750(5) 1.01438(5) -0.02110(3) 0.0541(2) Uani 1 d . . .
H26 H 0.3708 0.9862 0.0071 0.065 Uiso 1 calc . . R
C27 C -0.27229(6) 1.10680(5) 0.35823(3) 0.0641(2) Uani 1 d . . .
H27 H -0.2448 1.1348 0.3907 0.077 Uiso 1 calc . . R
C28 C 0.19444(5) 1.08611(5) 0.25696(3) 0.0577(2) Uani 1 d . . .
H28 H 0.1328 1.0774 0.2907 0.069 Uiso 1 calc . . R
C29 C 0.37598(6) 1.11721(5) 0.15917(3) 0.0628(2) Uani 1 d . . .
H29 H 0.4383 1.1269 0.1263 0.075 Uiso 1 calc . . R
C30 C 0.54275(5) 0.76055(5) 0.27864(3) 0.0574(2) Uani 1 d . . .
H30 H 0.4994 0.8162 0.3117 0.069 Uiso 1 calc . . R
C31 C -0.39441(6) 1.17039(5) 0.34009(4) 0.0711(3) Uani 1 d . . .
H31 H -0.4472 1.2409 0.3600 0.085 Uiso 1 calc . . R
C32 C 0.09991(5) 0.56630(5) 0.08289(3) 0.0626(2) Uani 1 d . . .
H32 H 0.0290 0.6239 0.1071 0.075 Uiso 1 calc . . R
C33 C 0.54464(5) 0.66182(5) 0.18377(3) 0.0557(2) Uani 1 d . . .
H33 H 0.5023 0.6497 0.1518 0.067 Uiso 1 calc . . R
C34 C 0.27811(6) 1.21028(5) 0.19182(3) 0.0665(2) Uani 1 d . . .
H34 H 0.2718 1.2837 0.1801 0.080 Uiso 1 calc . . R
C35 C 0.08242(5) 0.75595(5) -0.06043(3) 0.0617(2) Uani 1 d . . .
H35 H 0.0166 0.7672 -0.0239 0.074 Uiso 1 calc . . R
C36 C 0.09135(6) 0.77168(6) 0.55007(3) 0.0691(3) Uani 1 d . . .
H36 H 0.0875 0.8449 0.5516 0.083 Uiso 1 calc . . R
C37 C 0.29924(6) 1.10577(5) -0.06512(3) 0.0665(2) Uani 1 d . . .
H37 H 0.3563 1.1392 -0.0659 0.080 Uiso 1 calc . . R
C38 C 0.74064(6) 0.61390(5) 0.22734(4) 0.0737(3) Uani 1 d . . .
H38 H 0.8288 0.5698 0.2260 0.088 Uiso 1 calc . . R
C39 C 0.18936(6) 1.19479(5) 0.24192(4) 0.0715(3) Uani 1 d . . .
H39 H 0.1256 1.2574 0.2659 0.086 Uiso 1 calc . . R
C40 C 0.20761(7) 1.14753(5) -0.10769(3) 0.0746(3) Uani 1 d . . .
H40 H 0.2030 1.2084 -0.1376 0.090 Uiso 1 calc . . R
C41 C 0.33418(6) 0.51667(5) 0.19956(3) 0.0651(2) Uani 1 d . . .
H41 H 0.4096 0.4990 0.1687 0.078 Uiso 1 calc . . R
C42 C 0.37276(5) 0.72604(6) 0.44211(3) 0.0667(2) Uani 1 d . . .
H42 H 0.3280 0.7938 0.4661 0.080 Uiso 1 calc . . R
C43 C -0.23657(6) 0.96681(6) 0.28029(4) 0.0791(3) Uani 1 d . . .
H43 H -0.1832 0.8982 0.2584 0.095 Uiso 1 calc . . R
C44 C 0.67607(6) 0.59729(5) 0.18067(4) 0.0720(3) Uani 1 d . . .
H44 H 0.7207 0.5428 0.1471 0.086 Uiso 1 calc . . R
C45 C 0.11180(6) 0.56512(5) 0.29073(4) 0.0828(3) Uani 1 d . . .
H45 H 0.0361 0.5813 0.3212 0.099 Uiso 1 calc . . R
C46 C 0.67417(5) 0.69591(6) 0.27581(4) 0.0701(2) Uani 1 d . . .
H46 H 0.7178 0.7082 0.3070 0.084 Uiso 1 calc . . R
C47 C 0.10121(6) 0.61943(5) 0.48870(4) 0.0754(3) Uani 1 d . . .
H47 H 0.1049 0.5880 0.4478 0.090 Uiso 1 calc . . R
C48 C 0.29768(6) 0.72900(5) -0.10329(3) 0.0681(2) Uani 1 d . . .
H48 H 0.3778 0.7223 -0.0965 0.082 Uiso 1 calc . . R
C49 C 0.12292(7) 1.09875(5) -0.10581(3) 0.0687(3) Uani 1 d . . .
H49 H 0.0601 1.1274 -0.1343 0.082 Uiso 1 calc . . R
C50 C 0.06176(7) 0.74621(6) -0.12532(3) 0.0854(3) Uani 1 d . . .
H50 H -0.0180 0.7522 -0.1324 0.102 Uiso 1 calc . . R
C52 C -0.43660(6) 1.12988(5) 0.29357(4) 0.0697(3) Uani 1 d . . .
H52 H -0.5193 1.1714 0.2827 0.084 Uiso 1 calc . . R
C53 C 0.31359(7) 0.49391(5) 0.02547(4) 0.0727(3) Uani 1 d . . .
H53 H 0.3896 0.5020 0.0096 0.087 Uiso 1 calc . . R
C54 C 0.39000(6) 0.60188(5) 0.35686(4) 0.0667(3) Uani 1 d . . .
H54 H 0.3559 0.5853 0.3225 0.080 Uiso 1 calc . . R
C55 C 0.09409(7) 0.70633(7) 0.60950(4) 0.0900(3) Uani 1 d . . .
H55 H 0.0924 0.7362 0.6506 0.108 Uiso 1 calc . . R
C56 C 0.21440(7) 0.46113(5) 0.29437(4) 0.0996(3) Uani 1 d . . .
H56 H 0.2092 0.4070 0.3275 0.120 Uiso 1 calc . . R
C57 C 0.32508(7) 0.43728(5) 0.24866(4) 0.0897(3) Uani 1 d . . .
H57 H 0.3949 0.3664 0.2509 0.108 Uiso 1 calc . . R
C59 C -0.35852(6) 1.02932(7) 0.26313(4) 0.0928(3) Uani 1 d . . .
H59 H -0.3867 1.0021 0.2306 0.111 Uiso 1 calc . . R
C60 C 0.09922(6) 0.60021(6) 0.60878(4) 0.0918(3) Uani 1 d . . .
H60 H 0.1004 0.5576 0.6491 0.110 Uiso 1 calc . . R
C61 C 0.15829(8) 0.72779(6) -0.17896(4) 0.0994(3) Uani 1 d . . .
H61 H 0.1441 0.7215 -0.2226 0.119 Uiso 1 calc . . R
C62 C 0.19438(7) 0.37997(5) 0.03557(4) 0.0864(3) Uani 1 d . . .
H62 H 0.1888 0.3125 0.0277 0.104 Uiso 1 calc . . R
C63 C 0.27601(8) 0.71852(6) -0.16881(4) 0.0961(3) Uani 1 d . . .
H63 H 0.3418 0.7052 -0.2055 0.115 Uiso 1 calc . . R
C64 C 0.49226(6) 0.64706(7) 0.45791(4) 0.0934(3) Uani 1 d . . .
H64 H 0.5272 0.6624 0.4923 0.112 Uiso 1 calc . . R
C65 C 0.09268(6) 0.46586(5) 0.06946(4) 0.0810(3) Uani 1 d . . .
H65 H 0.0164 0.4577 0.0841 0.097 Uiso 1 calc . . R
C66 C 0.10273(7) 0.55563(6) 0.54886(4) 0.0968(3) Uani 1 d . . .
H66 H 0.1061 0.4824 0.5482 0.116 Uiso 1 calc . . R
C67 C 0.50854(7) 0.52402(6) 0.37240(5) 0.0959(4) Uani 1 d . . .
H67 H 0.5542 0.4562 0.3485 0.115 Uiso 1 calc . . R
C69 C 0.55777(7) 0.54785(7) 0.42324(4) 0.1005(4) Uani 1 d . . .
H69 H 0.6372 0.4955 0.4343 0.121 Uiso 1 calc . . R
C104 C 0.30530(8) 0.39261(6) 0.01301(4) 0.0906(3) Uani 1 d . . .
H104 H 0.3756 0.3339 -0.0107 0.109 Uiso 1 calc . . R
C11A C -0.16321(11) 0.88615(11) 0.46348(7) 0.0634(3) Uani 0.50 d . . .
C12B C -0.18076(6) 0.96189(6) 0.51732(4) 0.0714(3) Uani 0.50 d . . .
H12B H -0.1283 1.0026 0.5173 0.086 Uiso 0.50 d . . R
C13A C -0.28296(6) 0.97793(6) 0.56951(4) 0.0825(4) Uani 0.50 d . . R
H13C H -0.3011 1.0297 0.6055 0.099 Uiso 0.50 d . . R
C14A C -0.35893(6) 0.91898(6) 0.56958(4) 0.0941(4) Uani 0.50 d . . R
H13B H -0.4295 0.9301 0.6056 0.113 Uiso 0.50 d . . R
C15B C -0.33269(6) 0.84398(6) 0.51747(4) 0.1005(4) Uani 0.50 d . . R
H14B H -0.3852 0.8033 0.5175 0.121 Uiso 0.50 d . . R
C16A C -0.23049(6) 0.82794(6) 0.46527(4) 0.0836(3) Uani 0.50 d . . R
H16A H -0.2124 0.7762 0.4293 0.100 Uiso 0.50 d . . R


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C1 1.9095(8) . ?
Si1 C3 1.8872(7) . ?
Si1 C13 1.8822(7) . ?
Si1 C17 1.8954(9) . ?
C1 C4 1.3937(8) . ?
C1 C15 1.4194(9) . ?
C2 C5 1.4118(8) . ?
C2 C7 1.4058(9) . ?
C2 C19 1.5011(9) . ?
C3 C11 1.4162(8) . ?
C3 C14 1.4010(8) . ?
C4 H4 0.9300 . ?
C4 C7 1.3950(9) . ?
C5 C12 1.4983(10) . ?
C5 C15 1.4084(9) . ?
C6 C11 1.4911(8) . ?
C6 C42 1.3805(10) . ?
C6 C54 1.3801(9) . ?
C7 C10 1.5017(8) . ?
C8 C9 1.4000(8) . ?
C8 C11 1.4157(8) . ?
C8 C22 1.5063(8) . ?
C9 C18 1.4032(8) . ?
C9 C11B 1.4437(14) . ?
C9 C11A 1.5534(14) . ?
C10 C23 1.3889(9) . ?
C10 C26 1.3952(10) . ?
C12 C32 1.3839(10) . ?
C12 C53 1.3755(8) . ?
C13 C30 1.3966(10) . ?
C13 C33 1.3900(8) . ?
C14 H14 0.9300 . ?
C14 C18 1.3847(8) . ?
C15 C16 1.5074(8) . ?
C16 C24 1.3796(8) . ?
C16 C41 1.3941(7) . ?
C17 C20 1.3995(9) . ?
C17 C28 1.3890(7) . ?
C18 C21 1.5004(8) . ?
C19 C35 1.3855(10) . ?
C19 C48 1.3780(9) . ?
C20 H20 0.9300 . ?
C20 C29 1.3830(10) . ?
C21 C27 1.3747(8) . ?
C21 C43 1.3755(11) . ?
C22 C36 1.3793(10) . ?
C22 C47 1.3764(11) . ?
C23 H23 0.9300 . ?
C23 C49 1.3748(9) . ?
C24 H24 0.9300 . ?
C24 C45 1.3872(10) . ?
C11B C12A 1.3638(15) . ?
C11B C16B 1.4784(19) . ?
C11B C12B 1.5195(16) . ?
C11B C16A 1.3306(18) . ?
C12A H12A 0.9601 . ?
C12A C13B 1.3900 . ?
C12A C11A 1.2706(16) . ?
C12A C13A 1.2152 . ?
C12A C14A 2.0105(12) . ?
C12A C16A 2.0253(13) . ?
C13B H13A 0.9597 . ?
C13B C14B 1.3901 . ?
C13B C12B 1.7427(12) . ?
C13B C13A 0.7421(13) . ?
C13B C14A 0.7050(12) . ?
C13B C15B 1.7117(13) . ?
C14B H14A 0.9600 . ?
C14B C15A 1.3900 . ?
C14B C14A 0.9063(12) . ?
C14B C15B 0.8077 . ?
C14B H14B 1.2959 . ?
C15A H15A 0.9598 . ?
C15A C16B 1.3901 . ?
C15A C15B 0.8947(11) . ?
C15A H14B 1.0529 . ?
C15A C16A 1.2887(11) . ?
C16B H16B 0.9601 . ?
C16B C11A 1.4655(19) . ?
C16B C15B 1.7961 . ?
C16B C16A 0.5887(11) . ?
C16B H16A 0.6900 . ?
C26 H26 0.9300 . ?
C26 C37 1.3828(9) . ?
C27 H27 0.9300 . ?
C27 C31 1.3925(10) . ?
C28 H28 0.9300 . ?
C28 C39 1.3856(10) . ?
C29 H29 0.9300 . ?
C29 C34 1.3690(8) . ?
C30 H30 0.9300 . ?
C30 C46 1.3833(9) . ?
C31 H31 0.9300 . ?
C31 C52 1.3565(12) . ?
C32 H32 0.9300 . ?
C32 C65 1.3876(11) . ?
C33 H33 0.9300 . ?
C33 C44 1.3827(9) . ?
C34 H34 0.9300 . ?
C34 C39 1.3711(10) . ?
C35 H35 0.9300 . ?
C35 C50 1.3817(11) . ?
C36 H36 0.9300 . ?
C36 C55 1.3861(10) . ?
C37 H37 0.9300 . ?
C37 C40 1.3708(11) . ?
C38 H38 0.9300 . ?
C38 C44 1.3747(12) . ?
C38 C46 1.3705(10) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C40 C49 1.3705(13) . ?
C41 H41 0.9300 . ?
C41 C57 1.3751(10) . ?
C42 H42 0.9300 . ?
C42 C64 1.3937(9) . ?
C43 H43 0.9300 . ?
C43 C59 1.3819(10) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C45 C56 1.3663(9) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C47 C66 1.3888(11) . ?
C48 H48 0.9300 . ?
C48 C63 1.4009(11) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C50 C61 1.3625(10) . ?
C52 H52 0.9300 . ?
C52 C59 1.3491(10) . ?
C53 H53 0.9300 . ?
C53 C104 1.3992(12) . ?
C54 H54 0.9300 . ?
C54 C67 1.3799(10) . ?
C55 H55 0.9300 . ?
C55 C60 1.3470(14) . ?
C56 H56 0.9300 . ?
C56 C57 1.3713(11) . ?
C57 H57 0.9300 . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C60 C66 1.3597(13) . ?
C61 H61 0.9300 . ?
C61 C63 1.3688(14) . ?
C62 H62 0.9300 . ?
C62 C65 1.3482(9) . ?
C62 C104 1.3608(13) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C64 C69 1.3571(12) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C67 C69 1.3628(14) . ?
C69 H69 0.9300 . ?
C104 H104 0.9300 . ?
C11A C12B 1.4478(17) . ?
C11A C16A 1.2903(18) . ?
C12B H12A 0.5774 . ?
C12B H12B 0.9598 . ?
C12B C13A 1.3898 . ?
C13A H13A 0.8665 . ?
C13A H13C 0.9601 . ?
C13A C14A 1.3899 . ?
C14A H13A 1.1894 . ?
C14A H13B 0.9602 . ?
C14A C15B 1.3898 . ?
C15B H14B 0.9603 . ?
C15B C16A 1.3900 . ?
C16A H16A 0.9601 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Si1 C1 109.98(3) . . ?
C3 Si1 C17 106.99(2) . . ?
C13 Si1 C1 107.18(3) . . ?
C13 Si1 C3 120.85(3) . . ?
C13 Si1 C17 104.27(3) . . ?
C17 Si1 C1 106.65(3) . . ?
C4 C1 Si1 116.59(5) . . ?
C4 C1 C15 116.39(5) . . ?
C15 C1 Si1 126.63(4) . . ?
C5 C2 C19 120.61(6) . . ?
C7 C2 C5 119.35(5) . . ?
C7 C2 C19 120.03(5) . . ?
C11 C3 Si1 130.77(4) . . ?
C14 C3 Si1 112.09(4) . . ?
C14 C3 C11 117.14(4) . . ?
C1 C4 H4 117.7 . . ?
C1 C4 C7 124.69(6) . . ?
C7 C4 H4 117.7 . . ?
C2 C5 C12 119.21(5) . . ?
C15 C5 C2 120.79(6) . . ?
C15 C5 C12 119.99(5) . . ?
C42 C6 C11 121.62(5) . . ?
C54 C6 C11 120.22(6) . . ?
C54 C6 C42 118.11(5) . . ?
C2 C7 C10 124.86(5) . . ?
C4 C7 C2 118.15(5) . . ?
C4 C7 C10 116.99(6) . . ?
C9 C8 C11 120.84(5) . . ?
C9 C8 C22 118.10(5) . . ?
C11 C8 C22 120.82(4) . . ?
C8 C9 C18 119.98(5) . . ?
C8 C9 C11B 120.09(7) . . ?
C8 C9 C11A 120.78(6) . . ?
C18 C9 C11B 119.81(6) . . ?
C18 C9 C11A 119.20(6) . . ?
C11B C9 C11A 1.54(8) . . ?
C23 C10 C7 122.89(6) . . ?
C23 C10 C26 117.87(6) . . ?
C26 C10 C7 119.13(5) . . ?
C3 C11 C6 121.75(4) . . ?
C8 C11 C3 119.68(4) . . ?
C8 C11 C6 118.51(5) . . ?
C32 C12 C5 121.48(4) . . ?
C53 C12 C5 121.17(6) . . ?
C53 C12 C32 117.35(6) . . ?
C30 C13 Si1 120.83(4) . . ?
C33 C13 Si1 122.54(5) . . ?
C33 C13 C30 116.37(5) . . ?
C3 C14 H14 117.9 . . ?
C18 C14 C3 124.17(5) . . ?
C18 C14 H14 117.9 . . ?
C1 C15 C16 121.69(5) . . ?
C5 C15 C1 120.56(5) . . ?
C5 C15 C16 117.74(5) . . ?
C24 C16 C15 119.90(4) . . ?
C24 C16 C41 118.51(5) . . ?
C41 C16 C15 121.46(5) . . ?
C20 C17 Si1 118.39(4) . . ?
C28 C17 Si1 125.64(5) . . ?
C28 C17 C20 115.91(6) . . ?
C9 C18 C21 121.82(5) . . ?
C14 C18 C9 118.16(5) . . ?
C14 C18 C21 119.90(5) . . ?
C35 C19 C2 120.28(5) . . ?
C48 C19 C2 120.81(6) . . ?
C48 C19 C35 118.84(6) . . ?
C17 C20 H20 118.8 . . ?
C29 C20 C17 122.31(5) . . ?
C29 C20 H20 118.8 . . ?
C27 C21 C18 123.54(6) . . ?
C27 C21 C43 117.07(6) . . ?
C43 C21 C18 119.39(5) . . ?
C36 C22 C8 122.50(6) . . ?
C47 C22 C8 119.44(6) . . ?
C47 C22 C36 117.93(6) . . ?
C10 C23 H23 119.6 . . ?
C49 C23 C10 120.85(7) . . ?
C49 C23 H23 119.6 . . ?
C16 C24 H24 119.8 . . ?
C16 C24 C45 120.42(5) . . ?
C45 C24 H24 119.8 . . ?
C9 C11B C16B 113.01(10) . . ?
C9 C11B C12B 113.59(11) . . ?
C12A C11B C9 130.90(13) . . ?
C12A C11B C16B 115.71(10) . . ?
C12A C11B C12B 17.85(5) . . ?
C16B C11B C12B 131.79(9) . . ?
C16A C11B C9 131.12(11) . . ?
C16A C11B C12A 97.46(9) . . ?
C16A C11B C16B 23.4 . . ?
C16A C11B C12B 115.12(9) . . ?
C11B C12A H12A 116.4 . . ?
C11B C12A C13B 123.57(7) . . ?
C11B C12A H12B 101.6 . . ?
C11B C12A C14A 113.68(9) . . ?
C11B C12A C16A 40.65(7) . . ?
H12A C12A H12B 21.3 . . ?
C13B C12A H12A 120.0 . . ?
C13B C12A H12B 132.6 . . ?
C13B C12A C14A 11.5 . . ?
C13B C12A C16A 83.7 . . ?
C11A C12A C11B 3.07(9) . . ?
C11A C12A H12A 119.3 . . ?
C11A C12A C13B 120.67(8) . . ?
C11A C12A H12B 104.2 . . ?
C11A C12A C14A 110.91(9) . . ?
C11A C12A C16A 38.08(8) . . ?
C13A C12A C11B 155.48(11) . . ?
C13A C12A H12A 88.0 . . ?
C13A C12A C13B 32.22(6) . . ?
C13A C12A C11A 152.47(11) . . ?
C13A C12A H12B 101.1 . . ?
C13A C12A C14A 42.8 . . ?
C13A C12A C16A 115.89(8) . . ?
C14A C12A H12A 129.3 . . ?
C14A C12A H12B 143.8 . . ?
C14A C12A C16A 73.2 . . ?
C16A C12A H12A 154.6 . . ?
C16A C12A H12B 142.2 . . ?
C12A C13B H13A 120.0 . . ?
C12A C13B C14B 120.0 . . ?
C12A C13B C12B 11.62(4) . . ?
C12A C13B H13C 87.0 . . ?
C12A C13B H13B 168.6 . . ?
C12A C13B C15B 95.9 . . ?
H13A C13B H13C 34.0 . . ?
H13A C13B H13B 64.3 . . ?
C14B C13B H13A 120.0 . . ?
C14B C13B C12B 129.9 . . ?
C14B C13B H13C 151.9 . . ?
C14B C13B H13B 56.9 . . ?
C14B C13B C15B 27.8 . . ?
C12B C13B H13A 109.8 . . ?
C12B C13B H13C 76.1 . . ?
C12B C13B H13B 172.0 . . ?
C13A C13B C12A 60.81(7) . . ?
C13A C13B H13A 59.6 . . ?
C13A C13B C14B 173.69(7) . . ?
C13A C13B C12B 50.19(6) . . ?
C13A C13B H13C 26.2 . . ?
C13A C13B H13B 123.7 . . ?
C13A C13B C15B 155.67(9) . . ?
H13C C13B H13B 98.2 . . ?
C14A C13B C12A 145.38(7) . . ?
C14A C13B H13A 89.8 . . ?
C14A C13B C14B 34.88(9) . . ?
C14A C13B C12B 156.95(11) . . ?
C14A C13B C13A 147.66(15) . . ?
C14A C13B H13C 123.8 . . ?
C14A C13B H13B 26.3 . . ?
C14A C13B C15B 51.72(8) . . ?
C15B C13B H13A 141.3 . . ?
C15B C13B C12B 107.2 . . ?
C15B C13B H13C 173.0 . . ?
C15B C13B H13B 77.8 . . ?
C13B C14B H14A 120.0 . . ?
C13B C14B H13B 66.9 . . ?
C13B C14B H14B 142.9 . . ?
H14A C14B H13B 54.5 . . ?
H14A C14B H14B 84.1 . . ?
C15A C14B C13B 120.0 . . ?
C15A C14B H14A 120.0 . . ?
C15A C14B H13B 166.6 . . ?
C15A C14B H14B 46.0 . . ?
C14A C14B C13B 26.41(7) . . ?
C14A C14B H14A 97.3 . . ?
C14A C14B C15A 140.26(6) . . ?
C14A C14B H13B 42.8 . . ?
C14A C14B H14B 136.0 . . ?
H13B C14B H14B 121.2 . . ?
C15B C14B C13B 98.84(9) . . ?
C15B C14B H14A 129.8 . . ?
C15B C14B C15A 37.40(8) . . ?
C15B C14B C14A 108.22(11) . . ?
C15B C14B H13B 133.9 . . ?
C15B C14B H14B 47.7 . . ?
C14B C15A H15A 120.0 . . ?
C14B C15A C16B 120.0 . . ?
C14B C15A H14B 62.3 . . ?
H15A C15A H14B 71.3 . . ?
C16B C15A H15A 120.0 . . ?
C16B C15A H14B 141.9 . . ?
C15B C15A C14B 33.25(5) . . ?
C15B C15A H15A 129.7 . . ?
C15B C15A C16B 101.43(7) . . ?
C15B C15A H14B 58.4 . . ?
C15B C15A C16A 76.73(8) . . ?
C16A C15A C14B 99.7 . . ?
C16A C15A H15A 137.6 . . ?
C16A C15A C16B 25.0 . . ?
C16A C15A H14B 121.5 . . ?
C11B C16B H16B 119.3 . . ?
C11B C16B C15B 94.35(7) . . ?
C11B C16B H16A 123.2 . . ?
C15A C16B C11B 120.67(5) . . ?
C15A C16B H16B 120.0 . . ?
C15A C16B C11A 116.25(6) . . ?
C15A C16B C15B 29.2 . . ?
C15A C16B H16A 94.7 . . ?
H16B C16B H16A 49.6 . . ?
C11A C16B C11B 4.52(6) . . ?
C11A C16B H16B 123.8 . . ?
C11A C16B C15B 90.27(7) . . ?
C11A C16B H16A 126.2 . . ?
C15B C16B H16B 143.4 . . ?
C15B C16B H16A 101.3 . . ?
C16A C16B C11B 64.05(12) . . ?
C16A C16B C15A 67.81(10) . . ?
C16A C16B H16B 144.3 . . ?
C16A C16B C11A 61.27(12) . . ?
C16A C16B C15B 39.12(7) . . ?
C16A C16B H16A 97.0 . . ?
C10 C26 H26 119.7 . . ?
C37 C26 C10 120.56(6) . . ?
C37 C26 H26 119.7 . . ?
C21 C27 H27 119.6 . . ?
C21 C27 C31 120.88(7) . . ?
C31 C27 H27 119.6 . . ?
C17 C28 H28 119.0 . . ?
C39 C28 C17 121.94(6) . . ?
C39 C28 H28 119.0 . . ?
C20 C29 H29 120.1 . . ?
C34 C29 C20 119.74(6) . . ?
C34 C29 H29 120.1 . . ?
C13 C30 H30 119.2 . . ?
C46 C30 C13 121.50(6) . . ?
C46 C30 H30 119.2 . . ?
C27 C31 H31 119.9 . . ?
C52 C31 C27 120.26(6) . . ?
C52 C31 H31 119.9 . . ?
C12 C32 H32 119.6 . . ?
C12 C32 C65 120.77(5) . . ?
C65 C32 H32 119.6 . . ?
C13 C33 H33 118.9 . . ?
C44 C33 C13 122.26(7) . . ?
C44 C33 H33 118.9 . . ?
C29 C34 H34 120.1 . . ?
C29 C34 C39 119.73(6) . . ?
C39 C34 H34 120.1 . . ?
C19 C35 H35 119.5 . . ?
C50 C35 C19 120.91(6) . . ?
C50 C35 H35 119.5 . . ?
C22 C36 H36 119.9 . . ?
C22 C36 C55 120.25(8) . . ?
C55 C36 H36 119.9 . . ?
C26 C37 H37 119.7 . . ?
C40 C37 C26 120.51(7) . . ?
C40 C37 H37 119.7 . . ?
C44 C38 H38 120.3 . . ?
C46 C38 H38 120.3 . . ?
C46 C38 C44 119.50(6) . . ?
C28 C39 H39 119.9 . . ?
C34 C39 C28 120.20(5) . . ?
C34 C39 H39 119.9 . . ?
C37 C40 H40 120.3 . . ?
C49 C40 C37 119.44(6) . . ?
C49 C40 H40 120.3 . . ?
C16 C41 H41 119.9 . . ?
C57 C41 C16 120.21(6) . . ?
C57 C41 H41 119.9 . . ?
C6 C42 H42 120.0 . . ?
C6 C42 C64 120.06(6) . . ?
C64 C42 H42 120.0 . . ?
C21 C43 H43 119.1 . . ?
C21 C43 C59 121.89(6) . . ?
C59 C43 H43 119.1 . . ?
C33 C44 H44 120.1 . . ?
C38 C44 C33 119.84(6) . . ?
C38 C44 H44 120.1 . . ?
C24 C45 H45 119.7 . . ?
C56 C45 C24 120.59(6) . . ?
C56 C45 H45 119.7 . . ?
C30 C46 H46 119.7 . . ?
C38 C46 C30 120.50(7) . . ?
C38 C46 H46 119.7 . . ?
C22 C47 H47 119.5 . . ?
C22 C47 C66 120.99(7) . . ?
C66 C47 H47 119.5 . . ?
C19 C48 H48 120.1 . . ?
C19 C48 C63 119.79(8) . . ?
C63 C48 H48 120.1 . . ?
C23 C49 H49 119.6 . . ?
C40 C49 C23 120.77(7) . . ?
C40 C49 H49 119.6 . . ?
C35 C50 H50 120.0 . . ?
C61 C50 C35 119.99(8) . . ?
C61 C50 H50 120.0 . . ?
C31 C52 H52 120.0 . . ?
C59 C52 C31 119.93(6) . . ?
C59 C52 H52 120.0 . . ?
C12 C53 H53 119.4 . . ?
C12 C53 C104 121.20(7) . . ?
C104 C53 H53 119.4 . . ?
C6 C54 H54 119.1 . . ?
C67 C54 C6 121.73(8) . . ?
C67 C54 H54 119.1 . . ?
C36 C55 H55 119.5 . . ?
C60 C55 C36 121.09(8) . . ?
C60 C55 H55 119.5 . . ?
C45 C56 H56 120.3 . . ?
C45 C56 C57 119.36(7) . . ?
C57 C56 H56 120.3 . . ?
C41 C57 H57 119.5 . . ?
C56 C57 C41 120.90(5) . . ?
C56 C57 H57 119.5 . . ?
C43 C59 H59 120.0 . . ?
C52 C59 C43 119.93(8) . . ?
C52 C59 H59 120.0 . . ?
C55 C60 H60 120.1 . . ?
C55 C60 C66 119.76(7) . . ?
C66 C60 H60 120.1 . . ?
C50 C61 H61 119.9 . . ?
C50 C61 C63 120.23(8) . . ?
C63 C61 H61 119.9 . . ?
C65 C62 H62 120.2 . . ?
C65 C62 C104 119.56(8) . . ?
C104 C62 H62 120.2 . . ?
C48 C63 H63 119.9 . . ?
C61 C63 C48 120.23(7) . . ?
C61 C63 H63 119.9 . . ?
C42 C64 H64 119.9 . . ?
C69 C64 C42 120.21(8) . . ?
C69 C64 H64 119.9 . . ?
C32 C65 H65 119.4 . . ?
C62 C65 C32 121.10(8) . . ?
C62 C65 H65 119.4 . . ?
C47 C66 H66 120.0 . . ?
C60 C66 C47 119.98(8) . . ?
C60 C66 H66 120.0 . . ?
C54 C67 H67 120.5 . . ?
C69 C67 C54 119.08(7) . . ?
C69 C67 H67 120.5 . . ?
C64 C69 C67 120.81(7) . . ?
C64 C69 H69 119.6 . . ?
C67 C69 H69 119.6 . . ?
C53 C104 H104 120.0 . . ?
C62 C104 C53 120.01(6) . . ?
C62 C104 H104 120.0 . . ?
C12A C11A C9 129.21(13) . . ?
C12A C11A C16B 123.09(11) . . ?
C12A C11A C12B 18.60(5) . . ?
C12A C11A C16A 104.53(10) . . ?
C16B C11A C9 107.61(9) . . ?
C12B C11A C9 111.38(11) . . ?
C12B C11A C16B 139.88(9) . . ?
C16A C11A C9 125.08(11) . . ?
C16A C11A C16B 23.58(5) . . ?
C16A C11A C12B 123.01(10) . . ?
C11B C12B H12A 138.0 . . ?
C11B C12B C13B 95.88(8) . . ?
C11B C12B H12B 120.0 . . ?
H12A C12B H12B 40.1 . . ?
C13B C12B H12A 114.0 . . ?
C13B C12B H12B 144.0 . . ?
C11A C12B C11B 3.57(7) . . ?
C11A C12B H12A 141.1 . . ?
C11A C12B C13B 92.44(8) . . ?
C11A C12B H12B 123.3 . . ?
C13A C12B C11B 120.00(6) . . ?
C13A C12B H12A 91.8 . . ?
C13A C12B C13B 24.2 . . ?
C13A C12B C11A 116.59(6) . . ?
C13A C12B H12B 120.0 . . ?
C12A C13A H12A 39.1 . . ?
C12A C13A H13A 158.5 . . ?
C12A C13A C12B 19.47(6) . . ?
C12A C13A H13C 139.1 . . ?
C12A C13A C14A 100.81(6) . . ?
H12A C13A H13A 158.5 . . ?
H12A C13A H13C 100.3 . . ?
C13B C13A C12A 86.97(9) . . ?
C13B C13A H12A 125.8 . . ?
C13B C13A H13A 72.8 . . ?
C13B C13A C12B 105.60(7) . . ?
C13B C13A H13C 133.9 . . ?
C13B C13A C14A 15.74(8) . . ?
H13A C13A H13C 61.8 . . ?
C12B C13A H12A 22.3 . . ?
C12B C13A H13A 177.8 . . ?
C12B C13A H13C 120.0 . . ?
C12B C13A C14A 120.0 . . ?
C14A C13A H12A 138.3 . . ?
C14A C13A H13A 58.2 . . ?
C14A C13A H13C 120.0 . . ?
C12A C14A H13A 74.6 . . ?
C12A C14A H14A 146.8 . . ?
C12A C14A H13B 156.3 . . ?
C13B C14A C12A 23.1 . . ?
C13B C14A H13A 53.8 . . ?
C13B C14A C14B 118.71(13) . . ?
C13B C14A H14A 151.0 . . ?
C13B C14A C13A 16.59(9) . . ?
C13B C14A H13B 134.6 . . ?
C13B C14A C15B 104.82(8) . . ?
H13A C14A H14A 130.0 . . ?
H13A C14A H13B 81.7 . . ?
C14B C14A C12A 104.83(8) . . ?
C14B C14A H13A 154.9 . . ?
C14B C14A H14A 42.8 . . ?
C14B C14A C13A 134.97(7) . . ?
C14B C14A H13B 97.3 . . ?
C14B C14A C15B 33.5 . . ?
H14A C14A H13B 54.5 . . ?
C13A C14A C12A 36.4 . . ?
C13A C14A H13A 38.3 . . ?
C13A C14A H14A 157.2 . . ?
C13A C14A H13B 120.0 . . ?
C15B C14A C12A 83.6 . . ?
C15B C14A H13A 158.2 . . ?
C15B C14A H14A 70.1 . . ?
C15B C14A C13A 120.0 . . ?
C15B C14A H13B 120.0 . . ?
C13B C15B C16B 104.82(6) . . ?
C13B C15B H14B 143.2 . . ?
C14B C15B C13B 53.37(7) . . ?
C14B C15B C15A 109.36(10) . . ?
C14B C15B C16B 131.37(10) . . ?
C14B C15B C14A 38.27(8) . . ?
C14B C15B H14B 93.9 . . ?
C14B C15B C16A 135.85(8) . . ?
C15A C15B C13B 132.43(10) . . ?
C15A C15B C16B 49.3 . . ?
C15A C15B C14A 141.96(6) . . ?
C15A C15B H14B 69.1 . . ?
C15A C15B C16A 64.48(7) . . ?
C16B C15B H14B 110.3 . . ?
C14A C15B C13B 23.5 . . ?
C14A C15B C16B 128.1 . . ?
C14A C15B H14B 120.0 . . ?
C14A C15B C16A 120.0 . . ?
C16A C15B C13B 96.7 . . ?
C16A C15B C16B 15.5 . . ?
C16A C15B H14B 120.0 . . ?
C11B C16A C12A 41.89(6) . . ?
C11B C16A H16B 97.9 . . ?
C11B C16A C15B 124.82(6) . . ?
C11B C16A H16A 115.2 . . ?
C12A C16A H16B 137.7 . . ?
C12A C16A H16A 156.8 . . ?
C15A C16A C11B 144.25(8) . . ?
C15A C16A C12A 112.12(6) . . ?
C15A C16A H16B 95.1 . . ?
C15A C16A C11A 140.23(8) . . ?
C15A C16A C15B 38.8 . . ?
C15A C16A H16A 89.6 . . ?
C16B C16A C11B 92.51(13) . . ?
C16B C16A C12A 124.40(13) . . ?
C16B C16A C15A 87.17(11) . . ?
C16B C16A H16B 22.3 . . ?
C16B C16A C11A 95.15(14) . . ?
C16B C16A C15B 125.38(9) . . ?
C16B C16A H16A 45.5 . . ?
H16B C16A H16A 25.2 . . ?
C11A C16A C11B 4.80(7) . . ?
C11A C16A C12A 37.39(6) . . ?
C11A C16A H16B 101.8 . . ?
C11A C16A C15B 120.15(6) . . ?
C11A C16A H16A 119.8 . . ?
C15B C16A C12A 83.1 . . ?
C15B C16A H16B 132.9 . . ?
C15B C16A H16A 120.0 . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 C1 C4 C7 170.44(4) . . . . ?
Si1 C1 C15 C5 -169.22(3) . . . . ?
Si1 C1 C15 C16 12.19(6) . . . . ?
Si1 C3 C11 C6 -2.72(9) . . . . ?
Si1 C3 C11 C8 -179.68(5) . . . . ?
Si1 C3 C14 C18 -178.95(5) . . . . ?
Si1 C13 C30 C46 -175.87(5) . . . . ?
Si1 C13 C33 C44 175.58(5) . . . . ?
Si1 C17 C20 C29 173.49(5) . . . . ?
Si1 C17 C28 C39 -174.38(5) . . . . ?
C1 Si1 C3 C11 130.31(6) . . . . ?
C1 Si1 C3 C14 -50.48(5) . . . . ?
C1 Si1 C13 C30 168.36(5) . . . . ?
C1 Si1 C13 C33 -5.54(6) . . . . ?
C1 Si1 C17 C20 -70.25(5) . . . . ?
C1 Si1 C17 C28 106.74(6) . . . . ?
C1 C4 C7 C2 0.68(7) . . . . ?
C1 C4 C7 C10 -179.69(4) . . . . ?
C1 C15 C16 C24 77.54(8) . . . . ?
C1 C15 C16 C41 -106.82(7) . . . . ?
C2 C5 C12 C32 -105.97(6) . . . . ?
C2 C5 C12 C53 74.00(7) . . . . ?
C2 C5 C15 C1 -1.74(7) . . . . ?
C2 C5 C15 C16 176.90(4) . . . . ?
C2 C7 C10 C23 46.12(7) . . . . ?
C2 C7 C10 C26 -137.87(5) . . . . ?
C2 C19 C35 C50 174.82(5) . . . . ?
C2 C19 C48 C63 -175.23(6) . . . . ?
C3 Si1 C1 C4 127.06(4) . . . . ?
C3 Si1 C1 C15 -60.42(4) . . . . ?
C3 Si1 C13 C30 -64.68(6) . . . . ?
C3 Si1 C13 C33 121.41(6) . . . . ?
C3 Si1 C17 C20 172.09(5) . . . . ?
C3 Si1 C17 C28 -10.92(6) . . . . ?
C3 C14 C18 C9 -1.08(10) . . . . ?
C3 C14 C18 C21 -177.28(6) . . . . ?
C4 C1 C15 C5 3.32(6) . . . . ?
C4 C1 C15 C16 -175.27(4) . . . . ?
C4 C7 C10 C23 -133.48(5) . . . . ?
C4 C7 C10 C26 42.53(6) . . . . ?
C5 C2 C7 C4 1.09(7) . . . . ?
C5 C2 C7 C10 -178.50(4) . . . . ?
C5 C2 C19 C35 70.15(6) . . . . ?
C5 C2 C19 C48 -113.11(6) . . . . ?
C5 C12 C32 C65 179.72(6) . . . . ?
C5 C12 C53 C104 179.54(6) . . . . ?
C5 C15 C16 C24 -101.08(7) . . . . ?
C5 C15 C16 C41 74.55(8) . . . . ?
C6 C42 C64 C69 -0.20(12) . . . . ?
C6 C54 C67 C69 0.74(12) . . . . ?
C7 C2 C5 C12 -179.47(4) . . . . ?
C7 C2 C5 C15 -0.55(7) . . . . ?
C7 C2 C19 C35 -108.22(6) . . . . ?
C7 C2 C19 C48 68.52(6) . . . . ?
C7 C10 C23 C49 175.44(5) . . . . ?
C7 C10 C26 C37 -175.47(5) . . . . ?
C8 C9 C18 C14 0.26(9) . . . . ?
C8 C9 C18 C21 176.37(6) . . . . ?
C8 C9 C11B C12A 75.40(14) . . . . ?
C8 C9 C11B C16B -112.12(9) . . . . ?
C8 C9 C11B C12B 80.60(10) . . . . ?
C8 C9 C11B C16A -94.38(14) . . . . ?
C8 C9 C11A C12A 72.16(14) . . . . ?
C8 C9 C11A C16B -111.25(9) . . . . ?
C8 C9 C11A C12B 78.39(10) . . . . ?
C8 C9 C11A C16A -93.43(13) . . . . ?
C8 C22 C36 C55 175.21(6) . . . . ?
C8 C22 C47 C66 -174.77(6) . . . . ?
C9 C8 C11 C3 -1.95(9) . . . . ?
C9 C8 C11 C6 -179.01(6) . . . . ?
C9 C8 C22 C36 -83.34(8) . . . . ?
C9 C8 C22 C47 92.37(7) . . . . ?
C9 C18 C21 C27 70.31(9) . . . . ?
C9 C18 C21 C43 -109.80(7) . . . . ?
C9 C11B C12A C13B 174.90(7) . . . . ?
C9 C11B C12A C11A 155.9(16) . . . . ?
C9 C11B C12A C13A 167.48(15) . . . . ?
C9 C11B C12A C14A -178.41(9) . . . . ?
C9 C11B C12A C16A -172.25(16) . . . . ?
C9 C11B C16B C15A -176.21(5) . . . . ?
C9 C11B C16B C11A -164.1(9) . . . . ?
C9 C11B C16B C15B 170.31(7) . . . . ?
C9 C11B C16B C16A 144.77(12) . . . . ?
C9 C11B C12B C13B 179.18(7) . . . . ?
C9 C11B C12B C11A 164.0(12) . . . . ?
C9 C11B C12B C13A -178.52(5) . . . . ?
C9 C11B C16A C12A 172.23(17) . . . . ?
C9 C11B C16A C15A -133.45(12) . . . . ?
C9 C11B C16A C16B -44.82(14) . . . . ?
C9 C11B C16A C11A -168.4(10) . . . . ?
C9 C11B C16A C15B 177.76(8) . . . . ?
C9 C11A C12B C11B -14.6(11) . . . . ?
C9 C11A C12B C13B -179.50(7) . . . . ?
C9 C11A C12B C13A -177.70(5) . . . . ?
C9 C11A C16A C11B 9.9(9) . . . . ?
C9 C11A C16A C12A 168.51(16) . . . . ?
C9 C11A C16A C15A -138.55(11) . . . . ?
C9 C11A C16A C16B -46.79(13) . . . . ?
C9 C11A C16A C15B 176.78(6) . . . . ?
C10 C23 C49 C40 0.56(8) . . . . ?
C10 C26 C37 C40 -0.81(8) . . . . ?
C11 C3 C14 C18 0.37(9) . . . . ?
C11 C6 C42 C64 177.59(6) . . . . ?
C11 C6 C54 C67 -177.90(6) . . . . ?
C11 C8 C9 C18 1.23(9) . . . . ?
C11 C8 C9 C11B 177.10(9) . . . . ?
C11 C8 C9 C11A 178.70(8) . . . . ?
C11 C8 C22 C36 102.27(7) . . . . ?
C11 C8 C22 C47 -82.03(8) . . . . ?
C12 C5 C15 C1 177.17(4) . . . . ?
C12 C5 C15 C16 -4.19(6) . . . . ?
C12 C32 C65 C62 1.12(11) . . . . ?
C12 C53 C104 C62 0.40(11) . . . . ?
C13 Si1 C1 C4 -99.83(4) . . . . ?
C13 Si1 C1 C15 72.70(5) . . . . ?
C13 Si1 C3 C11 4.63(7) . . . . ?
C13 Si1 C3 C14 -176.16(4) . . . . ?
C13 Si1 C17 C20 42.96(5) . . . . ?
C13 Si1 C17 C28 -140.04(6) . . . . ?
C13 C30 C46 C38 0.45(10) . . . . ?
C13 C33 C44 C38 -0.08(11) . . . . ?
C14 C3 C11 C6 178.11(6) . . . . ?
C14 C3 C11 C8 1.14(9) . . . . ?
C14 C18 C21 C27 -113.64(7) . . . . ?
C14 C18 C21 C43 66.25(9) . . . . ?
C15 C1 C4 C7 -2.87(7) . . . . ?
C15 C5 C12 C32 75.11(7) . . . . ?
C15 C5 C12 C53 -104.93(6) . . . . ?
C15 C16 C24 C45 175.81(7) . . . . ?
C15 C16 C41 C57 -176.41(7) . . . . ?
C16 C24 C45 C56 0.79(12) . . . . ?
C16 C41 C57 C56 0.58(13) . . . . ?
C17 Si1 C1 C4 11.38(4) . . . . ?
C17 Si1 C1 C15 -176.09(4) . . . . ?
C17 Si1 C3 C11 -114.23(6) . . . . ?
C17 Si1 C3 C14 64.98(5) . . . . ?
C17 Si1 C13 C30 55.53(5) . . . . ?
C17 Si1 C13 C33 -118.38(5) . . . . ?
C17 C20 C29 C34 1.34(10) . . . . ?
C17 C28 C39 C34 0.86(11) . . . . ?
C18 C9 C11B C12A -108.72(12) . . . . ?
C18 C9 C11B C16B 63.76(11) . . . . ?
C18 C9 C11B C12B -103.53(10) . . . . ?
C18 C9 C11B C16A 81.49(13) . . . . ?
C18 C9 C11A C12A -110.36(12) . . . . ?
C18 C9 C11A C16B 66.23(10) . . . . ?
C18 C9 C11A C12B -104.13(9) . . . . ?
C18 C9 C11A C16A 84.05(12) . . . . ?
C18 C21 C27 C31 -178.96(6) . . . . ?
C18 C21 C43 C59 177.98(7) . . . . ?
C19 C2 C5 C12 2.16(7) . . . . ?
C19 C2 C5 C15 -178.92(4) . . . . ?
C19 C2 C7 C4 179.48(4) . . . . ?
C19 C2 C7 C10 -0.12(7) . . . . ?
C19 C35 C50 C61 1.12(10) . . . . ?
C19 C48 C63 C61 -0.29(10) . . . . ?
C20 C17 C28 C39 2.68(10) . . . . ?
C20 C29 C34 C39 2.40(11) . . . . ?
C21 C27 C31 C52 0.93(11) . . . . ?
C21 C43 C59 C52 1.02(12) . . . . ?
C22 C8 C9 C18 -173.16(6) . . . . ?
C22 C8 C9 C11B 2.70(11) . . . . ?
C22 C8 C9 C11A 4.30(11) . . . . ?
C22 C8 C11 C3 172.29(6) . . . . ?
C22 C8 C11 C6 -4.77(9) . . . . ?
C22 C36 C55 C60 -0.24(10) . . . . ?
C22 C47 C66 C60 -0.92(10) . . . . ?
C23 C10 C26 C37 0.74(7) . . . . ?
C24 C16 C41 C57 -0.72(11) . . . . ?
C24 C45 C56 C57 -0.94(13) . . . . ?
C11B C9 C18 C14 -175.62(9) . . . . ?
C11B C9 C18 C21 0.50(11) . . . . ?
C11B C9 C11A C12A 136(3) . . . . ?
C11B C9 C11A C16B -47(3) . . . . ?
C11B C9 C11A C12B 142(3) . . . . ?
C11B C9 C11A C16A -30(3) . . . . ?
C11B C12A C13B C14B -1.42(7) . . . . ?
C11B C12A C13B C12B -151.87(19) . . . . ?
C11B C12A C13B C13A -174.23(12) . . . . ?
C11B C12A C13B C14A 32.35(14) . . . . ?
C11B C12A C13B C15B 13.37(6) . . . . ?
C11B C12A C11A C9 -21.7(15) . . . . ?
C11B C12A C11A C16B 162.2(16) . . . . ?
C11B C12A C11A C12B -40.2(16) . . . . ?
C11B C12A C11A C16A 146.1(16) . . . . ?
C11B C12A C13A C13B 11.7(3) . . . . ?
C11B C12A C13A C12B -151.6(3) . . . . ?
C11B C12A C13A C14A 19.2(2) . . . . ?
C11B C12A C14A C13B -150.87(13) . . . . ?
C11B C12A C14A C14B -20.68(11) . . . . ?
C11B C12A C14A C13A -171.43(9) . . . . ?
C11B C12A C14A C15B 5.50(6) . . . . ?
C11B C12A C16A C15A -149.18(10) . . . . ?
C11B C12A C16A C16B -46.85(14) . . . . ?
C11B C12A C16A C11A -2.62(11) . . . . ?
C11B C12A C16A C15B -175.43(8) . . . . ?
C11B C16B C11A C9 14.2(8) . . . . ?
C11B C16B C11A C12A -168.9(10) . . . . ?
C11B C16B C11A C12B -180(100) . . . . ?
C11B C16B C11A C16A -127.1(9) . . . . ?
C11B C16B C15B C13B 21.91(7) . . . . ?
C11B C16B C15B C14B 75.79(16) . . . . ?
C11B C16B C15B C15A 155.76(6) . . . . ?
C11B C16B C15B C14A 25.51(6) . . . . ?
C11B C16B C15B C16A -37.91(12) . . . . ?
C11B C16B C16A C12A 29.18(9) . . . . ?
C11B C16B C16A C15A 144.21(8) . . . . ?
C11B C16B C16A C11A 4.01(6) . . . . ?
C11B C16B C16A C15B 137.05(10) . . . . ?
C11B C12B C13A C12A 11.81(13) . . . . ?
C11B C12B C13A C13B -5.58(8) . . . . ?
C11B C12B C13A C14A 1.35(6) . . . . ?
C12A C11B C16B C15A -2.52(12) . . . . ?
C12A C11B C16B C11A 9.6(8) . . . . ?
C12A C11B C16B C15B -16.00(11) . . . . ?
C12A C11B C16B C16A -41.54(13) . . . . ?
C12A C11B C12B C13B -13.73(9) . . . . ?
C12A C11B C12B C11A -28.9(11) . . . . ?
C12A C11B C12B C13A -11.44(12) . . . . ?
C12A C11B C16A C15A 54.32(16) . . . . ?
C12A C11B C16A C16B 142.95(11) . . . . ?
C12A C11B C16A C11A 19.4(9) . . . . ?
C12A C11B C16A C15B 5.53(10) . . . . ?
C12A C13B C14B C15A 0.0 . . . . ?
C12A C13B C14B C14A 146.47(12) . . . . ?
C12A C13B C14B C15B 33.01(7) . . . . ?
C12A C13B C12B C11B 20.76(15) . . . . ?
C12A C13B C12B C11A 21.69(15) . . . . ?
C12A C13B C12B C13A -154.38(11) . . . . ?
C12A C13B C13A C12B 5.72(2) . . . . ?
C12A C13B C13A C14A -151.63(19) . . . . ?
C12A C13B C14A C14B -57.35(18) . . . . ?
C12A C13B C14A C13A 133.1(3) . . . . ?
C12A C13B C14A C15B -24.34(14) . . . . ?
C12A C13B C15B C14B -151.68(6) . . . . ?
C12A C13B C15B C15A -68.58(10) . . . . ?
C12A C13B C15B C16B -20.7 . . . . ?
C12A C13B C15B C14A 166.39(7) . . . . ?
C12A C13B C15B C16A -7.3 . . . . ?
C12A C11A C12B C11B 150.1(11) . . . . ?
C12A C11A C12B C13B -14.79(9) . . . . ?
C12A C11A C12B C13A -12.99(12) . . . . ?
C12A C11A C16A C11B -158.6(10) . . . . ?
C12A C11A C16A C15A 52.94(16) . . . . ?
C12A C11A C16A C16B 144.70(11) . . . . ?
C12A C11A C16A C15B 8.27(10) . . . . ?
C12A C13A C14A C13B -28.9(2) . . . . ?
C12A C13A C14A C14B -41.88(5) . . . . ?
C12A C13A C14A C15B -3.5 . . . . ?
C12A C14A C15B C13B -9.4 . . . . ?
C12A C14A C15B C14B -129.41(14) . . . . ?
C12A C14A C15B C15A -88.13(12) . . . . ?
C12A C14A C15B C16B -18.1 . . . . ?
C12A C14A C15B C16A -2.1 . . . . ?
C13B C12A C11A C9 176.66(7) . . . . ?
C13B C12A C11A C16B 0.53(14) . . . . ?
C13B C12A C11A C12B 158.18(13) . . . . ?
C13B C12A C11A C16A -15.49(10) . . . . ?
C13B C12A C13A C12B -163.25(7) . . . . ?
C13B C12A C13A C14A 7.54(6) . . . . ?
C13B C12A C14A C14B 130.19(18) . . . . ?
C13B C12A C14A C13A -20.56(18) . . . . ?
C13B C12A C14A C15B 156.37(14) . . . . ?
C13B C12A C16A C11B 169.26(8) . . . . ?
C13B C12A C16A C15A 20.08(6) . . . . ?
C13B C12A C16A C16B 122.41(12) . . . . ?
C13B C12A C16A C11A 166.64(9) . . . . ?
C13B C12A C16A C15B -6.2 . . . . ?
C13B C14B C15A C16B 0.0 . . . . ?
C13B C14B C15A C15B 62.41(14) . . . . ?
C13B C14B C15A C16A 15.6 . . . . ?
C13B C14B C14A C12A -20.01(7) . . . . ?
C13B C14B C14A C13A 4.20(5) . . . . ?
C13B C14B C14A C15B -72.60(17) . . . . ?
C13B C14B C15B C15A -129.04(10) . . . . ?
C13B C14B C15B C16B -76.69(13) . . . . ?
C13B C14B C15B C14A 25.44(9) . . . . ?
C13B C14B C15B C16A -56.12(9) . . . . ?
C13B C12B C13A C12A 17.39(7) . . . . ?
C13B C12B C13A C14A 6.93(7) . . . . ?
C13B C13A C14A C12A 28.9(2) . . . . ?
C13B C13A C14A C14B -12.99(17) . . . . ?
C13B C13A C14A C15B 25.4(2) . . . . ?
C13B C14A C15B C14B -120.04(17) . . . . ?
C13B C14A C15B C15A -78.76(13) . . . . ?
C13B C14A C15B C16B -8.8 . . . . ?
C13B C14A C15B C16A 7.25(8) . . . . ?
C13B C15B C16A C11B 1.29(7) . . . . ?
C13B C15B C16A C12A 5.0 . . . . ?
C13B C15B C16A C15A -134.16(9) . . . . ?
C13B C15B C16A C16B -122.71(15) . . . . ?
C13B C15B C16A C11A -0.04(7) . . . . ?
C14B C13B C12B C11B -13.08(6) . . . . ?
C14B C13B C12B C11A -12.14(7) . . . . ?
C14B C13B C12B C13A 171.78(9) . . . . ?
C14B C13B C13A C12A -99.1(6) . . . . ?
C14B C13B C13A C12B -93.4(7) . . . . ?
C14B C13B C13A C14A 109.3(7) . . . . ?
C14B C13B C14A C12A 57.35(18) . . . . ?
C14B C13B C14A C13A -169.55(13) . . . . ?
C14B C13B C14A C15B 33.02(8) . . . . ?
C14B C13B C15B C15A 83.11(11) . . . . ?
C14B C13B C15B C16B 130.94(9) . . . . ?
C14B C13B C15B C14A -41.93(13) . . . . ?
C14B C13B C15B C16A 144.39(7) . . . . ?
C14B C15A C16B C11B 1.30(6) . . . . ?
C14B C15A C16B C11A 0.24(6) . . . . ?
C14B C15A C16B C15B 29.72(7) . . . . ?
C14B C15A C16B C16A 38.99(11) . . . . ?
C14B C15A C15B C13B -57.61(9) . . . . ?
C14B C15A C15B C16B -128.44(11) . . . . ?
C14B C15A C15B C14A -25.7 . . . . ?
C14B C15A C15B C16A -132.46(9) . . . . ?
C14B C15A C16A C11B -56.09(15) . . . . ?
C14B C15A C16A C12A -20.25(6) . . . . ?
C14B C15A C16A C16B -146.44(9) . . . . ?
C14B C15A C16A C11A -51.80(14) . . . . ?
C14B C15A C16A C15B 24.23(5) . . . . ?
C14B C14A C15B C13B 120.04(17) . . . . ?
C14B C14A C15B C15A 41.27(7) . . . . ?
C14B C14A C15B C16B 111.27(14) . . . . ?
C14B C14A C15B C16A 127.29(13) . . . . ?
C14B C15B C16A C11B 43.42(12) . . . . ?
C14B C15B C16A C12A 47.14(10) . . . . ?
C14B C15B C16A C15A -92.03(12) . . . . ?
C14B C15B C16A C16B -80.58(13) . . . . ?
C14B C15B C16A C11A 42.09(12) . . . . ?
C15A C14B C14A C12A 28.43(12) . . . . ?
C15A C14B C14A C13B 48.44(17) . . . . ?
C15A C14B C14A C13A 52.64(12) . . . . ?
C15A C14B C14A C15B -24.2 . . . . ?
C15A C14B C15B C13B 129.04(10) . . . . ?
C15A C14B C15B C16B 52.35(9) . . . . ?
C15A C14B C15B C14A 154.5 . . . . ?
C15A C14B C15B C16A 72.92(10) . . . . ?
C15A C16B C11A C9 -177.37(4) . . . . ?
C15A C16B C11A C12A -0.52(13) . . . . ?
C15A C16B C11A C12B -11.37(17) . . . . ?
C15A C16B C11A C16A 41.37(9) . . . . ?
C15A C16B C15B C13B -133.84(8) . . . . ?
C15A C16B C15B C14B -79.96(13) . . . . ?
C15A C16B C15B C14A -130.24(7) . . . . ?
C15A C16B C15B C16A 166.33(7) . . . . ?
C15A C16B C16A C11B -144.21(8) . . . . ?
C15A C16B C16A C12A -115.03(10) . . . . ?
C15A C16B C16A C11A -140.20(8) . . . . ?
C15A C16B C16A C15B -7.2 . . . . ?
C15A C15B C16A C11B 135.45(11) . . . . ?
C15A C15B C16A C12A 139.17(9) . . . . ?
C15A C15B C16A C16B 11.46(6) . . . . ?
C15A C15B C16A C11A 134.12(11) . . . . ?
C16B C11B C12A C13B 2.58(12) . . . . ?
C16B C11B C12A C11A -16.4(15) . . . . ?
C16B C11B C12A C13A -4.8(3) . . . . ?
C16B C11B C12A C14A 9.27(12) . . . . ?
C16B C11B C12A C16A 15.43(6) . . . . ?
C16B C11B C12B C13B 14.95(12) . . . . ?
C16B C11B C12B C11A -0.2(10) . . . . ?
C16B C11B C12B C13A 17.24(14) . . . . ?
C16B C11B C16A C12A -142.95(11) . . . . ?
C16B C11B C16A C15A -88.63(16) . . . . ?
C16B C11B C16A C11A -123.5(10) . . . . ?
C16B C11B C16A C15B -137.42(10) . . . . ?
C16B C15A C15B C13B 70.84(9) . . . . ?
C16B C15A C15B C14B 128.44(11) . . . . ?
C16B C15A C15B C14A 102.78(8) . . . . ?
C16B C15A C15B C16A -4.0 . . . . ?
C16B C15A C16A C11B 90.35(17) . . . . ?
C16B C15A C16A C12A 126.19(13) . . . . ?
C16B C15A C16A C11A 94.65(17) . . . . ?
C16B C15A C16A C15B 170.7 . . . . ?
C16B C11A C12B C11B 180(100) . . . . ?
C16B C11A C12B C13B 14.84(15) . . . . ?
C16B C11A C12B C13A 16.64(17) . . . . ?
C16B C11A C16A C11B 56.7(10) . . . . ?
C16B C11A C16A C12A -144.70(11) . . . . ?
C16B C11A C16A C15A -91.76(15) . . . . ?
C16B C11A C16A C15B -136.43(9) . . . . ?
C16B C15B C16A C11B 123.99(16) . . . . ?
C16B C15B C16A C12A 127.71(15) . . . . ?
C16B C15B C16A C15A -11.46(6) . . . . ?
C16B C15B C16A C11A 122.67(16) . . . . ?
C26 C10 C23 C49 -0.61(7) . . . . ?
C26 C37 C40 C49 0.73(9) . . . . ?
C27 C21 C43 C59 -2.13(11) . . . . ?
C27 C31 C52 C59 -2.10(11) . . . . ?
C28 C17 C20 C29 -3.79(9) . . . . ?
C29 C34 C39 C28 -3.49(11) . . . . ?
C30 C13 C33 C44 1.42(9) . . . . ?
C31 C52 C59 C43 1.14(12) . . . . ?
C32 C12 C53 C104 -0.50(10) . . . . ?
C33 C13 C30 C46 -1.61(9) . . . . ?
C35 C19 C48 C63 1.56(9) . . . . ?
C35 C50 C61 C63 0.20(11) . . . . ?
C36 C22 C47 C66 1.14(9) . . . . ?
C36 C55 C60 C66 0.48(11) . . . . ?
C37 C40 C49 C23 -0.60(9) . . . . ?
C41 C16 C24 C45 0.05(11) . . . . ?
C42 C6 C11 C3 116.76(7) . . . . ?
C42 C6 C11 C8 -66.23(8) . . . . ?
C42 C6 C54 C67 -0.59(10) . . . . ?
C42 C64 C69 C67 0.34(13) . . . . ?
C43 C21 C27 C31 1.15(10) . . . . ?
C44 C38 C46 C30 0.97(11) . . . . ?
C45 C56 C57 C41 0.26(13) . . . . ?
C46 C38 C44 C33 -1.15(11) . . . . ?
C47 C22 C36 C55 -0.56(9) . . . . ?
C48 C19 C35 C50 -1.99(9) . . . . ?
C50 C61 C63 C48 -0.61(11) . . . . ?
C53 C12 C32 C65 -0.24(9) . . . . ?
C54 C6 C11 C3 -66.02(9) . . . . ?
C54 C6 C11 C8 110.98(7) . . . . ?
C54 C6 C42 C64 0.32(10) . . . . ?
C54 C67 C69 C64 -0.60(13) . . . . ?
C55 C60 C66 C47 0.10(11) . . . . ?
C65 C62 C104 C53 0.47(12) . . . . ?
C104 C62 C65 C32 -1.22(12) . . . . ?
C11A C9 C18 C14 -177.24(8) . . . . ?
C11A C9 C18 C21 -1.13(11) . . . . ?
C11A C9 C11B C12A -42(3) . . . . ?
C11A C9 C11B C16B 131(3) . . . . ?
C11A C9 C11B C12B -36(3) . . . . ?
C11A C9 C11B C16A 149(3) . . . . ?
C11A C12A C13B C14B -0.26(7) . . . . ?
C11A C12A C13B C12B -150.71(19) . . . . ?
C11A C12A C13B C13A -173.07(13) . . . . ?
C11A C12A C13B C14A 33.51(14) . . . . ?
C11A C12A C13B C15B 14.53(7) . . . . ?
C11A C12A C13A C13B 13.0(2) . . . . ?
C11A C12A C13A C12B -150.3(3) . . . . ?
C11A C12A C13A C14A 20.52(19) . . . . ?
C11A C12A C14A C13B -149.45(13) . . . . ?
C11A C12A C14A C14B -19.26(11) . . . . ?
C11A C12A C14A C13A -170.01(9) . . . . ?
C11A C12A C14A C15B 6.92(7) . . . . ?
C11A C12A C16A C11B 2.62(11) . . . . ?
C11A C12A C16A C15A -146.56(11) . . . . ?
C11A C12A C16A C16B -44.22(15) . . . . ?
C11A C12A C16A C15B -172.80(9) . . . . ?
C11A C16B C15B C13B 19.96(7) . . . . ?
C11A C16B C15B C14B 73.84(16) . . . . ?
C11A C16B C15B C15A 153.81(6) . . . . ?
C11A C16B C15B C14A 23.56(6) . . . . ?
C11A C16B C15B C16A -39.86(13) . . . . ?
C11A C16B C16A C11B -4.01(6) . . . . ?
C11A C16B C16A C12A 25.17(8) . . . . ?
C11A C16B C16A C15A 140.20(8) . . . . ?
C11A C16B C16A C15B 133.04(11) . . . . ?
C11A C12B C13A C12A 13.00(13) . . . . ?
C11A C12B C13A C13B -4.39(8) . . . . ?
C11A C12B C13A C14A 2.54(6) . . . . ?
C12B C11B C12A C13B 159.18(13) . . . . ?
C12B C11B C12A C11A 140.2(16) . . . . ?
C12B C11B C12A C13A 151.8(3) . . . . ?
C12B C11B C12A C14A 165.87(15) . . . . ?
C12B C11B C12A C16A 172.03(14) . . . . ?
C12B C11B C16B C15A -11.91(14) . . . . ?
C12B C11B C16B C11A 0.2(8) . . . . ?
C12B C11B C16B C15B -25.39(12) . . . . ?
C12B C11B C16B C16A -50.93(13) . . . . ?
C12B C11B C16A C12A -2.69(5) . . . . ?
C12B C11B C16A C15A 51.6(2) . . . . ?
C12B C11B C16A C16B 140.26(10) . . . . ?
C12B C11B C16A C11A 16.7(9) . . . . ?
C12B C11B C16A C15B 2.84(12) . . . . ?
C12B C13B C14B C15A 7.4 . . . . ?
C12B C13B C14B C14A 153.91(15) . . . . ?
C12B C13B C14B C15B 40.4 . . . . ?
C12B C13B C13A C12A -5.72(2) . . . . ?
C12B C13B C13A C14A -157.4(2) . . . . ?
C12B C13B C14A C12A -2.17(16) . . . . ?
C12B C13B C14A C14B -59.5(3) . . . . ?
C12B C13B C14A C13A 130.9(5) . . . . ?
C12B C13B C14A C15B -26.5(3) . . . . ?
C12B C13B C15B C14B -148.6 . . . . ?
C12B C13B C15B C15A -65.50(12) . . . . ?
C12B C13B C15B C16B -17.66(8) . . . . ?
C12B C13B C15B C14A 169.46(11) . . . . ?
C12B C13B C15B C16A -4.2 . . . . ?
C12B C11A C16A C11B -161.0(10) . . . . ?
C12B C11A C16A C12A -2.41(5) . . . . ?
C12B C11A C16A C15A 50.5(2) . . . . ?
C12B C11A C16A C16B 142.30(11) . . . . ?
C12B C11A C16A C15B 5.86(13) . . . . ?
C12B C13A C14A C12A 3.53(4) . . . . ?
C12B C13A C14A C13B -25.4(2) . . . . ?
C12B C13A C14A C14B -38.35(7) . . . . ?
C12B C13A C14A C15B 0.0 . . . . ?
C13A C12A C13B C14B 172.80(8) . . . . ?
C13A C12A C13B C12B 22.36(10) . . . . ?
C13A C12A C13B C14A -153.4(2) . . . . ?
C13A C12A C13B C15B -172.40(11) . . . . ?
C13A C12A C11A C9 168.65(13) . . . . ?
C13A C12A C11A C16B -7.5(3) . . . . ?
C13A C12A C11A C12B 150.2(3) . . . . ?
C13A C12A C11A C16A -23.5(2) . . . . ?
C13A C12A C14A C13B 20.56(18) . . . . ?
C13A C12A C14A C14B 150.8 . . . . ?
C13A C12A C14A C15B 176.9 . . . . ?
C13A C12A C16A C11B 170.80(10) . . . . ?
C13A C12A C16A C15A 21.62(12) . . . . ?
C13A C12A C16A C16B 123.96(11) . . . . ?
C13A C12A C16A C11A 168.18(11) . . . . ?
C13A C12A C16A C15B -4.62(6) . . . . ?
C13A C13B C14B C15A 95.5(7) . . . . ?
C13A C13B C14B C14A -118.0(7) . . . . ?
C13A C13B C14B C15B 128.5(7) . . . . ?
C13A C13B C12B C11B 175.14(7) . . . . ?
C13A C13B C12B C11A 176.08(7) . . . . ?
C13A C13B C14A C12A -133.1(3) . . . . ?
C13A C13B C14A C14B 169.55(13) . . . . ?
C13A C13B C14A C15B -157.4(2) . . . . ?
C13A C13B C15B C14B -167.96(19) . . . . ?
C13A C13B C15B C15A -84.9(3) . . . . ?
C13A C13B C15B C16B -37.0(3) . . . . ?
C13A C13B C15B C14A 150.1(3) . . . . ?
C13A C13B C15B C16A -23.6(3) . . . . ?
C13A C14A C15B C13B -7.27(8) . . . . ?
C13A C14A C15B C14B -127.31(13) . . . . ?
C13A C14A C15B C15A -86.03(11) . . . . ?
C13A C14A C15B C16B -16.0 . . . . ?
C13A C14A C15B C16A 0.0 . . . . ?
C14A C12A C13B C14B -33.77(14) . . . . ?
C14A C12A C13B C12B 175.8(3) . . . . ?
C14A C12A C13B C13A 153.4(2) . . . . ?
C14A C12A C13B C15B -18.98(12) . . . . ?
C14A C12A C11A C9 -176.58(8) . . . . ?
C14A C12A C11A C16B 7.29(14) . . . . ?
C14A C12A C11A C12B 164.94(15) . . . . ?
C14A C12A C11A C16A -8.73(9) . . . . ?
C14A C12A C13A C13B -7.54(6) . . . . ?
C14A C12A C13A C12B -170.79(12) . . . . ?
C14A C12A C16A C11B 174.11(8) . . . . ?
C14A C12A C16A C15A 24.93(8) . . . . ?
C14A C12A C16A C16B 127.26(11) . . . . ?
C14A C12A C16A C11A 171.49(9) . . . . ?
C14A C12A C16A C15B -1.3 . . . . ?
C14A C13B C14B C15A -146.47(12) . . . . ?
C14A C13B C14B C15B -113.47(16) . . . . ?
C14A C13B C12B C11B 26.9(3) . . . . ?
C14A C13B C12B C11A 27.8(3) . . . . ?
C14A C13B C12B C13A -148.3(3) . . . . ?
C14A C13B C13A C12A 151.63(19) . . . . ?
C14A C13B C13A C12B 157.4(2) . . . . ?
C14A C13B C15B C14B 41.93(13) . . . . ?
C14A C13B C15B C15A 125.04(10) . . . . ?
C14A C13B C15B C16B 172.9 . . . . ?
C14A C13B C15B C16A -173.68(7) . . . . ?
C14A C14B C15A C16B -22.62(10) . . . . ?
C14A C14B C15A C15B 39.80(8) . . . . ?
C14A C14B C15A C16A -6.95(6) . . . . ?
C14A C14B C15B C13B -25.44(9) . . . . ?
C14A C14B C15B C15A -154.5 . . . . ?
C14A C14B C15B C16B -102.13(13) . . . . ?
C14A C14B C15B C16A -81.56(13) . . . . ?
C14A C15B C16A C11B -1.61(7) . . . . ?
C14A C15B C16A C12A 2.1 . . . . ?
C14A C15B C16A C15A -137.06(7) . . . . ?
C14A C15B C16A C16B -125.61(13) . . . . ?
C14A C15B C16A C11A -2.94(7) . . . . ?
C15B C13B C14B C15A -33.00(7) . . . . ?
C15B C13B C14B C14A 113.47(16) . . . . ?
C15B C13B C12B C11B 5.38(8) . . . . ?
C15B C13B C12B C11A 6.31(8) . . . . ?
C15B C13B C12B C13A -169.76(11) . . . . ?
C15B C13B C13A C12A 18.6(3) . . . . ?
C15B C13B C13A C12B 24.3(3) . . . . ?
C15B C13B C13A C14A -133.0(4) . . . . ?
C15B C13B C14A C12A 24.34(14) . . . . ?
C15B C13B C14A C14B -33.02(8) . . . . ?
C15B C13B C14A C13A 157.4(2) . . . . ?
C15B C14B C15A C16B -62.42(14) . . . . ?
C15B C14B C15A C16A -46.76(11) . . . . ?
C15B C14B C14A C12A 52.59(14) . . . . ?
C15B C14B C14A C13B 72.60(17) . . . . ?
C15B C14B C14A C13A 76.80(13) . . . . ?
C15B C15A C16B C11B -28.43(8) . . . . ?
C15B C15A C16B C11A -29.48(8) . . . . ?
C15B C15A C16B C16A 9.3 . . . . ?
C15B C15A C16A C11B -80.32(16) . . . . ?
C15B C15A C16A C12A -44.48(10) . . . . ?
C15B C15A C16A C16B -170.7 . . . . ?
C15B C15A C16A C11A -76.02(15) . . . . ?
C15B C16B C11A C9 168.72(7) . . . . ?
C15B C16B C11A C12A -14.42(12) . . . . ?
C15B C16B C11A C12B -25.28(15) . . . . ?
C15B C16B C11A C16A 27.46(6) . . . . ?
C15B C16B C16A C11B -137.05(10) . . . . ?
C15B C16B C16A C12A -107.87(11) . . . . ?
C15B C16B C16A C15A 7.2 . . . . ?
C15B C16B C16A C11A -133.04(11) . . . . ?
C16A C11B C12A C13B -12.84(9) . . . . ?
C16A C11B C12A C11A -31.8(15) . . . . ?
C16A C11B C12A C13A -20.3(2) . . . . ?
C16A C11B C12A C14A -6.16(8) . . . . ?
C16A C11B C16B C15A 39.02(9) . . . . ?
C16A C11B C16B C11A 51.1(9) . . . . ?
C16A C11B C16B C15B 25.54(6) . . . . ?
C16A C11B C12B C13B -5.00(10) . . . . ?
C16A C11B C12B C11A -20.2(11) . . . . ?
C16A C11B C12B C13A -2.70(11) . . . . ?
C16A C12A C13B C14B -9.8 . . . . ?
C16A C12A C13B C12B -160.24(19) . . . . ?
C16A C12A C13B C13A 177.40(11) . . . . ?
C16A C12A C13B C14A 23.97(12) . . . . ?
C16A C12A C13B C15B 5.0 . . . . ?
C16A C12A C11A C9 -167.86(17) . . . . ?
C16A C12A C11A C16B 16.02(6) . . . . ?
C16A C12A C11A C12B 173.66(14) . . . . ?
C16A C12A C13A C13B -2.88(12) . . . . ?
C16A C12A C13A C12B -166.13(17) . . . . ?
C16A C12A C13A C14A 4.66(6) . . . . ?
C16A C12A C14A C13B -155.05(13) . . . . ?
C16A C12A C14A C14B -24.87(8) . . . . ?
C16A C12A C14A C13A -175.62(5) . . . . ?
C16A C12A C14A C15B 1.3 . . . . ?
C16A C15A C16B C11B -37.69(11) . . . . ?
C16A C15A C16B C11A -38.75(11) . . . . ?
C16A C15A C16B C15B -9.3 . . . . ?
C16A C15A C15B C13B 74.85(9) . . . . ?
C16A C15A C15B C14B 132.46(9) . . . . ?
C16A C15A C15B C16B 4.0 . . . . ?
C16A C15A C15B C14A 106.79(7) . . . . ?
C16A C16B C11A C9 141.26(11) . . . . ?
C16A C16B C11A C12A -41.89(14) . . . . ?
C16A C16B C11A C12B -52.74(15) . . . . ?
C16A C16B C15B C13B 59.82(14) . . . . ?
C16A C16B C15B C14B 113.70(11) . . . . ?
C16A C16B C15B C15A -166.33(7) . . . . ?
C16A C16B C15B C14A 63.42(13) . . . . ?
C16A C11A C12B C11B 157.4(12) . . . . ?
C16A C11A C12B C13B -7.47(12) . . . . ?
C16A C11A C12B C13A -5.67(13) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 991015'
