# 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_a14035

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H18 F2'
_chemical_formula_sum            'C40 H18 F2'
_chemical_formula_weight         536.54

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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

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

_cell_length_a                   28.194(8)
_cell_length_b                   3.7655(9)
_cell_length_c                   21.917(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.998(13)
_cell_angle_gamma                90.00
_cell_volume                     2309.5(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1104
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9501
_exptl_absorpt_correction_T_max  0.9990
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8125
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0739
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         25.17
_reflns_number_total             2063
_reflns_number_gt                1259
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1107P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2063
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1971
_refine_ls_wR_factor_gt          0.1474
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.11798(12) 0.4794(9) 0.19922(17) 0.0393(9) Uani 1 1 d . . .
C2 C 0.08477(11) 0.3071(8) 0.15783(17) 0.0353(9) Uani 1 1 d . . .
H2 H 0.0547 0.2376 0.1693 0.042 Uiso 1 1 calc R . .
C3 C 0.09609(11) 0.2388(8) 0.10013(17) 0.0345(9) Uani 1 1 d . . .
H3 H 0.0733 0.1211 0.0716 0.041 Uiso 1 1 calc R . .
C4 C 0.14044(10) 0.3367(8) 0.08127(15) 0.0283(8) Uani 1 1 d . . .
C5 C 0.17559(10) 0.4752(8) 0.12671(15) 0.0288(8) Uani 1 1 d . . .
C6 C 0.16255(11) 0.5545(8) 0.18555(16) 0.0342(9) Uani 1 1 d . . .
H6 H 0.1852 0.6612 0.2157 0.041 Uiso 1 1 calc R . .
C7 C 0.22456(10) 0.5089(7) 0.11343(14) 0.0267(8) Uani 1 1 d . . .
C8 C 0.26102(11) 0.6479(8) 0.15699(14) 0.0315(9) Uani 1 1 d . . .
H8 H 0.2527 0.7567 0.1933 0.038 Uiso 1 1 calc R . .
C9 C 0.23711(10) 0.3762(7) 0.05769(14) 0.0259(8) Uani 1 1 d . . .
C10 C 0.20051(10) 0.2665(7) 0.00967(15) 0.0254(8) Uani 1 1 d . . .
C11 C 0.28625(10) 0.3599(7) 0.04751(14) 0.0241(8) Uani 1 1 d . . .
C12 C 0.32179(10) 0.4730(8) 0.09470(15) 0.0277(8) Uani 1 1 d . . .
C13 C 0.30771(11) 0.6280(8) 0.14760(15) 0.0325(9) Uani 1 1 d . . .
H13 H 0.3314 0.7219 0.1778 0.039 Uiso 1 1 calc R . .
C14 C 0.37169(10) 0.4046(7) 0.08825(15) 0.0283(8) Uani 1 1 d . . .
C15 C 0.38421(10) 0.2626(8) 0.03283(15) 0.0285(8) Uani 1 1 d . . .
C16 C 0.15236(10) 0.2787(7) 0.01968(15) 0.0276(8) Uani 1 1 d . . .
C17 C 0.43153(10) 0.1352(8) 0.03273(15) 0.0335(9) Uani 1 1 d . . .
H17 H 0.4401 0.0197 -0.0029 0.040 Uiso 1 1 calc R . .
C18 C 0.46512(10) 0.1751(9) 0.08273(16) 0.0367(9) Uani 1 1 d . . .
H18 H 0.4967 0.0901 0.0816 0.044 Uiso 1 1 calc R . .
C19 C 0.45289(12) 0.3389(10) 0.13460(16) 0.0401(10) Uani 1 1 d . . .
C20 C 0.40750(11) 0.4488(8) 0.13878(15) 0.0341(9) Uani 1 1 d . . .
H20 H 0.3998 0.5553 0.1756 0.041 Uiso 1 1 calc R . .
F1 F 0.10763(12) 0.5636(10) 0.25027(17) 0.0422(10) Uani 0.50 1 d P . .
F2 F 0.48397(11) 0.3901(11) 0.18660(17) 0.0531(12) Uani 0.50 1 d P . .
H1 H 0.1079 0.5509 0.2427 0.064 Uiso 0.50 1 d PR . .
H19 H 0.4766 0.3670 0.1699 0.064 Uiso 0.50 1 d PR . .


_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 F1 1.232(4) . ?
C1 C6 1.357(4) . ?
C1 C2 1.383(4) . ?
C1 H1 1.0614 . ?
C2 C3 1.366(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.413(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.416(4) . ?
C4 C16 1.447(4) . ?
C5 C6 1.415(4) . ?
C5 C7 1.451(4) . ?
C6 H6 0.9500 . ?
C7 C9 1.405(4) . ?
C7 C8 1.415(4) . ?
C8 C13 1.359(4) . ?
C8 H8 0.9500 . ?
C9 C11 1.431(4) . ?
C9 C10 1.442(4) . ?
C10 C16 1.402(4) . ?
C10 C11 1.432(5) 7 ?
C11 C12 1.415(4) . ?
C11 C10 1.432(5) 7 ?
C12 C13 1.398(4) . ?
C12 C14 1.454(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.411(4) . ?
C14 C20 1.415(4) . ?
C15 C17 1.418(4) . ?
C15 C16 1.457(4) 7 ?
C16 C15 1.457(4) 7 ?
C17 C18 1.367(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.359(4) . ?
C19 F2 1.364(4) . ?
C19 H19 0.9655 . ?
C20 H20 0.9500 . ?
F1 H1 0.1740 . ?
F2 H19 0.4070 . ?

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
F1 C1 C6 118.4(4) . . ?
F1 C1 C2 120.0(4) . . ?
C6 C1 C2 121.6(4) . . ?
F1 C1 H1 1.8 . . ?
C6 C1 H1 120.1 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 122.5(3) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C3 C4 C5 117.3(3) . . ?
C3 C4 C16 123.2(3) . . ?
C5 C4 C16 119.3(3) . . ?
C6 C5 C4 118.8(3) . . ?
C6 C5 C7 121.6(3) . . ?
C4 C5 C7 119.5(3) . . ?
C1 C6 C5 120.5(3) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C9 C7 C8 118.6(3) . . ?
C9 C7 C5 119.3(3) . . ?
C8 C7 C5 121.9(3) . . ?
C13 C8 C7 121.0(3) . . ?
C13 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C7 C9 C11 120.1(3) . . ?
C7 C9 C10 120.2(3) . . ?
C11 C9 C10 119.6(3) . . ?
C16 C10 C11 120.6(3) . 7 ?
C16 C10 C9 119.8(3) . . ?
C11 C10 C9 119.6(3) 7 . ?
C12 C11 C9 119.1(3) . . ?
C12 C11 C10 120.2(3) . 7 ?
C9 C11 C10 120.7(3) . 7 ?
C13 C12 C11 119.0(3) . . ?
C13 C12 C14 122.0(3) . . ?
C11 C12 C14 118.9(3) . . ?
C8 C13 C12 121.8(3) . . ?
C8 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C15 C14 C20 119.3(3) . . ?
C15 C14 C12 119.8(3) . . ?
C20 C14 C12 120.6(3) . . ?
C14 C15 C17 117.6(3) . . ?
C14 C15 C16 119.6(3) . 7 ?
C17 C15 C16 122.6(3) . 7 ?
C10 C16 C4 119.4(3) . . ?
C10 C16 C15 118.6(3) . 7 ?
C4 C16 C15 122.1(3) . 7 ?
C18 C17 C15 121.5(3) . . ?
C18 C17 H17 119.3 . . ?
C15 C17 H17 119.3 . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 F2 114.5(4) . . ?
C20 C19 C18 121.7(3) . . ?
F2 C19 C18 123.7(3) . . ?
C20 C19 H19 118.6 . . ?
F2 C19 H19 4.1 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C14 120.0(3) . . ?
C19 C20 H20 120.0 . . ?
C14 C20 H20 120.0 . . ?
C1 F1 H1 11.0 . . ?
C19 F2 H19 9.7 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.17
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.131
_database_code_depnum_ccdc_archive 'CCDC 979043'
#######################################################################
#
#                 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_ch14036

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H18 Cl2'
_chemical_formula_sum            'C40 H18 Cl2'
_chemical_formula_weight         569.44

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   22.635(5)
_cell_length_b                   3.8175(7)
_cell_length_c                   28.706(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.446(11)
_cell_angle_gamma                90.00
_cell_volume                     2459.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1168
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8145
_exptl_absorpt_correction_T_max  0.9970
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16179
_diffrn_reflns_av_R_equivalents  0.3059
_diffrn_reflns_av_sigmaI/netI    0.4362
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.08
_diffrn_reflns_theta_max         25.18
_reflns_number_total             4324
_reflns_number_gt                1041
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1781P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4324
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3834
_refine_ls_R_factor_gt           0.1204
_refine_ls_wR_factor_ref         0.4332
_refine_ls_wR_factor_gt          0.2639
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6752(6) 0.966(4) 0.1257(7) 0.046(5) Uani 1 1 d . . .
C2 C 0.6346(7) 0.796(4) 0.0916(6) 0.049(5) Uani 1 1 d . . .
H2 H 0.6458 0.7317 0.0628 0.059 Uiso 1 1 calc R . .
C3 C 0.5782(7) 0.726(4) 0.1018(5) 0.039(4) Uani 1 1 d . . .
H3 H 0.5511 0.6078 0.0802 0.047 Uiso 1 1 calc R . .
C4 C 0.5611(6) 0.837(3) 0.1461(5) 0.032(4) Uani 1 1 d . . .
C5 C 0.6061(6) 0.968(4) 0.1809(5) 0.033(4) Uani 1 1 d . . .
C6 C 0.6620(7) 1.050(4) 0.1697(5) 0.038(4) Uani 1 1 d . . .
H6 H 0.6901 1.1595 0.1914 0.045 Uiso 1 1 calc R . .
C7 C 0.5947(6) 1.007(3) 0.2278(5) 0.028(3) Uani 1 1 d . . .
C8 C 0.6375(6) 1.150(4) 0.2624(5) 0.037(3) Uani 1 1 d . . .
H8 H 0.6716 1.2534 0.2536 0.045 Uiso 1 1 calc R . .
C9 C 0.6301(6) 1.141(4) 0.3075(5) 0.037(3) Uani 1 1 d . . .
H9 H 0.6586 1.2425 0.3297 0.045 Uiso 1 1 calc R . .
C10 C 0.5801(6) 0.982(4) 0.3221(5) 0.034(4) Uani 1 1 d . . .
C11 C 0.5340(6) 0.855(3) 0.2883(5) 0.029(4) Uani 1 1 d . . .
C12 C 0.5424(6) 0.877(4) 0.2404(5) 0.034(4) Uani 1 1 d . . .
C13 C 0.5742(5) 0.904(3) 0.3713(5) 0.028(4) Uani 1 1 d . . .
C14 C 0.6218(6) 0.958(4) 0.4069(5) 0.037(4) Uani 1 1 d . . .
H14 H 0.6552 1.0750 0.3990 0.044 Uiso 1 1 calc R . .
C15 C 0.6226(7) 0.852(4) 0.4524(6) 0.050(5) Uani 1 1 d . . .
H15 H 0.6554 0.8944 0.4747 0.060 Uiso 1 1 calc R . .
C16 C 0.5720(8) 0.676(4) 0.4643(6) 0.053(5) Uani 1 1 d . . .
H16 H 0.5725 0.5904 0.4947 0.064 Uiso 1 1 calc R . .
C17 C 0.5220(7) 0.626(4) 0.4323(6) 0.048(5) Uani 1 1 d . . .
H17 H 0.4891 0.5070 0.4407 0.058 Uiso 1 1 calc R . .
C18 C 0.5215(6) 0.763(4) 0.3850(5) 0.029(4) Uani 1 1 d . . .
C19 C 0.4685(6) 0.711(3) 0.3499(5) 0.025(4) Uani 1 1 d . . .
C20 C 0.4106(6) 0.642(4) 0.3655(5) 0.034(4) Uani 1 1 d . . .
C21 C 0.3911(7) 0.736(4) 0.4082(5) 0.033(4) Uani 1 1 d . . .
H21 H 0.4171 0.8617 0.4297 0.040 Uiso 1 1 calc R . .
C22 C 0.3384(7) 0.655(4) 0.4198(5) 0.038(4) Uani 1 1 d . . .
H22 H 0.3290 0.7140 0.4494 0.046 Uiso 1 1 calc R . .
C23 C 0.2967(6) 0.484(4) 0.3881(5) 0.035(4) Uani 1 1 d . . .
H23 H 0.2602 0.4167 0.3968 0.042 Uiso 1 1 calc R . .
C24 C 0.3091(6) 0.418(4) 0.3460(6) 0.036(4) Uani 1 1 d . . .
H24 H 0.2804 0.3087 0.3248 0.043 Uiso 1 1 calc R . .
C25 C 0.3648(7) 0.507(3) 0.3308(5) 0.035(4) Uani 1 1 d . . .
C26 C 0.3760(6) 0.477(3) 0.2817(5) 0.033(4) Uani 1 1 d . . .
C27 C 0.4314(6) 0.623(3) 0.2673(5) 0.033(4) Uani 1 1 d . . .
C28 C 0.4793(6) 0.734(3) 0.3027(6) 0.032(4) Uani 1 1 d . . .
C29 C 0.4958(6) 0.766(3) 0.2045(6) 0.033(4) Uani 1 1 d . . .
C30 C 0.4401(6) 0.631(3) 0.2180(5) 0.033(4) Uani 1 1 d . . .
C31 C 0.3937(6) 0.518(3) 0.1823(5) 0.028(3) Uani 1 1 d . . .
C32 C 0.3428(6) 0.357(4) 0.1962(6) 0.041(3) Uani 1 1 d . . .
H32 H 0.3142 0.2633 0.1734 0.049 Uiso 1 1 calc R . .
C33 C 0.3345(6) 0.335(4) 0.2430(5) 0.041(3) Uani 1 1 d . . .
H33 H 0.3004 0.2237 0.2504 0.049 Uiso 1 1 calc R . .
C34 C 0.5027(6) 0.772(3) 0.1567(5) 0.028(4) Uani 1 1 d . . .
C35 C 0.4503(6) 0.731(3) 0.1204(5) 0.033(4) Uani 1 1 d . . .
C36 C 0.3966(7) 0.575(3) 0.1326(5) 0.033(4) Uani 1 1 d . . .
C37 C 0.3488(6) 0.517(4) 0.0982(6) 0.040(4) Uani 1 1 d . . .
H37 H 0.3149 0.4034 0.1057 0.048 Uiso 1 1 calc R . .
C38 C 0.3513(7) 0.625(5) 0.0543(5) 0.045(5) Uani 1 1 d . . .
C39 C 0.4019(7) 0.794(4) 0.0413(6) 0.049(5) Uani 1 1 d . . .
H39 H 0.4028 0.8709 0.0107 0.058 Uiso 1 1 calc R . .
C40 C 0.4482(6) 0.839(4) 0.0738(5) 0.034(4) Uani 1 1 d . . .
H40 H 0.4816 0.9513 0.0650 0.041 Uiso 1 1 calc R . .
Cl1 Cl 0.74500(18) 1.0728(12) 0.10827(17) 0.0630(15) Uani 1 1 d . . .
Cl2 Cl 0.28940(19) 0.5482(13) 0.01289(15) 0.0696(17) Uani 1 1 d . . .


_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 C6 1.37(2) . ?
C1 C2 1.41(2) . ?
C1 Cl1 1.766(15) . ?
C2 C3 1.372(19) . ?
C2 H2 0.9300 . ?
C3 C4 1.440(19) . ?
C3 H3 0.9300 . ?
C4 C34 1.416(18) . ?
C4 C5 1.422(18) . ?
C5 C6 1.382(18) . ?
C5 C7 1.410(18) . ?
C6 H6 0.9300 . ?
C7 C12 1.374(18) . ?
C7 C8 1.407(17) . ?
C8 C9 1.328(18) . ?
C8 H8 0.9300 . ?
C9 C10 1.395(19) . ?
C9 H9 0.9300 . ?
C10 C11 1.415(17) . ?
C10 C13 1.469(19) . ?
C11 C12 1.415(18) . ?
C11 C28 1.430(19) . ?
C12 C29 1.441(18) . ?
C13 C14 1.402(17) . ?
C13 C18 1.408(18) . ?
C14 C15 1.365(19) . ?
C14 H14 0.9300 . ?
C15 C16 1.41(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(19) . ?
C16 H16 0.9300 . ?
C17 C18 1.454(19) . ?
C17 H17 0.9300 . ?
C18 C19 1.477(17) . ?
C19 C28 1.409(19) . ?
C19 C20 1.463(18) . ?
C20 C21 1.402(19) . ?
C20 C25 1.436(18) . ?
C21 C22 1.316(18) . ?
C21 H21 0.9300 . ?
C22 C23 1.388(18) . ?
C22 H22 0.9300 . ?
C23 C24 1.300(18) . ?
C23 H23 0.9300 . ?
C24 C25 1.426(18) . ?
C24 H24 0.9300 . ?
C25 C26 1.469(19) . ?
C26 C33 1.461(18) . ?
C26 C27 1.480(19) . ?
C27 C28 1.450(18) . ?
C27 C30 1.456(19) . ?
C29 C34 1.403(19) . ?
C29 C30 1.458(18) . ?
C30 C31 1.434(17) . ?
C31 C32 1.409(18) . ?
C31 C36 1.454(19) . ?
C32 C33 1.384(19) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.482(17) . ?
C35 C40 1.396(18) . ?
C35 C36 1.437(19) . ?
C36 C37 1.384(18) . ?
C37 C38 1.332(19) . ?
C37 H37 0.9300 . ?
C38 C39 1.41(2) . ?
C38 Cl2 1.741(14) . ?
C39 C40 1.320(18) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?

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
C6 C1 C2 123.0(15) . . ?
C6 C1 Cl1 121.0(13) . . ?
C2 C1 Cl1 115.9(14) . . ?
C3 C2 C1 118.8(16) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.7(15) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C34 C4 C5 121.0(14) . . ?
C34 C4 C3 120.2(14) . . ?
C5 C4 C3 118.3(14) . . ?
C6 C5 C7 119.0(14) . . ?
C6 C5 C4 120.7(15) . . ?
C7 C5 C4 120.3(13) . . ?
C1 C6 C5 118.4(15) . . ?
C1 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C12 C7 C5 119.0(13) . . ?
C12 C7 C8 119.4(14) . . ?
C5 C7 C8 121.4(14) . . ?
C9 C8 C7 121.1(14) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 120.9(14) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C11 120.0(14) . . ?
C9 C10 C13 123.8(12) . . ?
C11 C10 C13 116.0(14) . . ?
C12 C11 C10 117.7(14) . . ?
C12 C11 C28 122.1(14) . . ?
C10 C11 C28 120.1(15) . . ?
C7 C12 C11 120.5(13) . . ?
C7 C12 C29 119.6(14) . . ?
C11 C12 C29 119.9(14) . . ?
C14 C13 C18 117.0(14) . . ?
C14 C13 C10 120.8(13) . . ?
C18 C13 C10 122.1(12) . . ?
C15 C14 C13 124.4(15) . . ?
C15 C14 H14 117.8 . . ?
C13 C14 H14 117.8 . . ?
C14 C15 C16 117.7(16) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 H15 121.1 . . ?
C17 C16 C15 121.8(17) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 118.7(16) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C13 C18 C17 119.5(13) . . ?
C13 C18 C19 120.3(14) . . ?
C17 C18 C19 119.7(14) . . ?
C28 C19 C20 125.5(13) . . ?
C28 C19 C18 114.8(13) . . ?
C20 C19 C18 119.7(13) . . ?
C21 C20 C25 114.7(14) . . ?
C21 C20 C19 128.2(14) . . ?
C25 C20 C19 116.5(14) . . ?
C22 C21 C20 124.0(15) . . ?
C22 C21 H21 118.0 . . ?
C20 C21 H21 118.0 . . ?
C21 C22 C23 120.5(15) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 119.3(15) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 123.0(15) . . ?
C23 C24 H24 118.5 . . ?
C25 C24 H24 118.5 . . ?
C24 C25 C20 117.4(14) . . ?
C24 C25 C26 122.9(14) . . ?
C20 C25 C26 119.7(14) . . ?
C33 C26 C25 125.8(14) . . ?
C33 C26 C27 114.3(14) . . ?
C25 C26 C27 119.7(13) . . ?
C28 C27 C30 119.5(14) . . ?
C28 C27 C26 119.9(14) . . ?
C30 C27 C26 120.4(13) . . ?
C19 C28 C11 124.3(14) . . ?
C19 C28 C27 116.5(14) . . ?
C11 C28 C27 119.2(15) . . ?
C34 C29 C12 122.0(14) . . ?
C34 C29 C30 118.3(14) . . ?
C12 C29 C30 119.6(14) . . ?
C31 C30 C29 119.7(14) . . ?
C31 C30 C27 120.6(14) . . ?
C29 C30 C27 119.7(13) . . ?
C32 C31 C30 118.7(14) . . ?
C32 C31 C36 119.0(13) . . ?
C30 C31 C36 122.3(14) . . ?
C33 C32 C31 121.3(14) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C26 124.2(14) . . ?
C32 C33 H33 117.9 . . ?
C26 C33 H33 117.9 . . ?
C29 C34 C4 116.1(13) . . ?
C29 C34 C35 120.4(14) . . ?
C4 C34 C35 123.5(14) . . ?
C40 C35 C36 115.5(14) . . ?
C40 C35 C34 124.5(14) . . ?
C36 C35 C34 119.9(14) . . ?
C37 C36 C35 120.0(15) . . ?
C37 C36 C31 123.2(14) . . ?
C35 C36 C31 116.5(14) . . ?
C38 C37 C36 120.0(15) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 121.9(14) . . ?
C37 C38 Cl2 117.7(13) . . ?
C39 C38 Cl2 120.4(13) . . ?
C40 C39 C38 118.2(16) . . ?
C40 C39 H39 120.9 . . ?
C38 C39 H39 120.9 . . ?
C39 C40 C35 124.2(15) . . ?
C39 C40 H40 117.9 . . ?
C35 C40 H40 117.9 . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        25.18
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.192
_database_code_depnum_ccdc_archive 'CCDC 979044'
#######################################################################
#
#                 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_DMTBC

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

_chemical_formula_sum            'C42 H24'
_chemical_formula_moiety         'C42 H24'
_chemical_formula_weight         528.65
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,+Z
3 +X,1/2-Y,1/2+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,-Z
7 -X,1/2+Y,1/2-Z
8 1/2+X,+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   32.238(6)
_cell_length_b                   20.371(4)
_cell_length_c                   7.4765(12)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     4909.9(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18270
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      30.93
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208.00
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_T_max  0.997

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.222
_diffrn_reflns_number            65639
_diffrn_reflns_av_R_equivalents  0.1136
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             5617
_reflns_number_gt                4769
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0833
_refine_ls_wR_factor_ref         0.1762
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5617
_refine_ls_number_parameters     381
_refine_ls_goodness_of_fit_ref   1.261
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0571P)²+3.4665P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.10057(7) 0.16829(12) 0.2120(3) 0.0217(5) Uani 1.0 8 d . . .
C2 C 0.07100(7) 0.11806(12) 0.2288(3) 0.0227(5) Uani 1.0 8 d . . .
C3 C 0.08064(7) 0.05390(12) 0.1536(3) 0.0240(5) Uani 1.0 8 d . . .
C4 C 0.04947(8) 0.00778(12) 0.1085(4) 0.0262(6) Uani 1.0 8 d . . .
C5 C 0.05910(8) -0.05186(12) 0.0312(4) 0.0280(6) Uani 1.0 8 d . . .
C6 C 0.10040(8) -0.06900(12) -0.0058(3) 0.0273(6) Uani 1.0 8 d . . .
C7 C 0.13077(8) -0.02375(12) 0.0317(4) 0.0265(6) Uani 1.0 8 d . . .
C8 C 0.12207(8) 0.03855(12) 0.1070(3) 0.0247(5) Uani 1.0 8 d . . .
C9 C 0.15413(8) 0.08784(12) 0.1254(3) 0.0244(5) Uani 1.0 8 d . . .
C10 C 0.14270(7) 0.15312(12) 0.1643(3) 0.0226(5) Uani 1.0 8 d . . .
C11 C 0.17351(7) 0.20380(12) 0.1648(3) 0.0228(5) Uani 1.0 8 d . . .
C12 C 0.21574(8) 0.18722(12) 0.1452(3) 0.0255(6) Uani 1.0 8 d . . .
C13 C 0.22631(8) 0.12071(13) 0.1140(4) 0.0284(6) Uani 1.0 8 d . . .
C14 C 0.19664(8) 0.07340(13) 0.0999(4) 0.0275(6) Uani 1.0 8 d . . .
C15 C 0.16128(7) 0.27165(12) 0.1753(3) 0.0227(5) Uani 1.0 8 d . . .
C16 C 0.19071(8) 0.32148(12) 0.1561(3) 0.0249(6) Uani 1.0 8 d . . .
C17 C 0.23443(8) 0.30463(12) 0.1725(3) 0.0255(6) Uani 1.0 8 d . . .
C18 C 0.24685(7) 0.23805(13) 0.1643(3) 0.0261(6) Uani 1.0 8 d . . .
C19 C 0.28935(8) 0.22237(14) 0.1828(4) 0.0315(6) Uani 1.0 8 d . . .
C20 C 0.31855(8) 0.26992(14) 0.2139(4) 0.0336(7) Uani 1.0 8 d . . .
C21 C 0.30641(8) 0.33503(14) 0.2325(4) 0.0318(6) Uani 1.0 8 d . . .
C22 C 0.26542(8) 0.35199(13) 0.2130(4) 0.0288(6) Uani 1.0 8 d . . .
C23 C 0.17609(8) 0.38801(12) 0.1205(4) 0.0264(6) Uani 1.0 8 d . . .
C24 C 0.20135(8) 0.43648(13) 0.0394(4) 0.0298(6) Uani 1.0 8 d . . .
C25 C 0.18690(9) 0.49853(13) 0.0043(4) 0.0332(6) Uani 1.0 8 d . . .
C26 C 0.14616(9) 0.51512(13) 0.0470(4) 0.0341(7) Uani 1.0 8 d . . .
C27 C 0.12011(9) 0.46863(12) 0.1170(4) 0.0298(6) Uani 1.0 8 d . . .
C28 C 0.13403(8) 0.40402(12) 0.1521(3) 0.0254(6) Uani 1.0 8 d . . .
C29 C 0.10530(8) 0.35323(12) 0.2102(3) 0.0240(5) Uani 1.0 8 d . . .
C30 C 0.06421(8) 0.36740(12) 0.2618(4) 0.0260(6) Uani 1.0 8 d . . .
C31 C 0.03713(8) 0.31855(12) 0.3055(4) 0.0259(6) Uani 1.0 8 d . . .
C32 C 0.04842(7) 0.25163(12) 0.2956(3) 0.0233(5) Uani 1.0 8 d . . .
C33 C 0.08899(7) 0.23584(12) 0.2410(3) 0.0232(5) Uani 1.0 8 d . . .
C34 C 0.11818(7) 0.28713(12) 0.2062(3) 0.0236(5) Uani 1.0 8 d . . .
C35 C 0.03186(7) 0.13296(12) 0.3178(3) 0.0241(5) Uani 1.0 8 d . . .
C36 C 0.00630(8) 0.08391(12) 0.3946(4) 0.0262(6) Uani 1.0 8 d . . .
C37 C -0.03004(8) 0.09913(12) 0.4815(4) 0.0268(6) Uani 1.0 8 d . . .
C38 C -0.04302(7) 0.16441(12) 0.4988(4) 0.0258(6) Uani 1.0 8 d . . .
C39 C -0.01772(7) 0.21284(13) 0.4330(4) 0.0256(6) Uani 1.0 8 d . . .
C40 C 0.02019(7) 0.19933(12) 0.3455(3) 0.0237(5) Uani 1.0 8 d . . .
C41 C 0.11047(9) -0.13385(14) -0.0916(4) 0.0359(7) Uani 1.0 8 d . . .
C42 C -0.08278(8) 0.18064(14) 0.5954(4) 0.0341(6) Uani 1.0 8 d . . .
H4 H 0.0213 0.0181 0.1319 0.0314 Uiso 1.0 8 calc R . .
H5 H 0.0375 -0.0817 0.0026 0.0336 Uiso 1.0 8 calc R . .
H7 H 0.1588 -0.0347 0.0061 0.0318 Uiso 1.0 8 calc R . .
H13 H 0.2547 0.1089 0.1028 0.0341 Uiso 1.0 8 calc R . .
H14 H 0.2047 0.0297 0.0722 0.0330 Uiso 1.0 8 calc R . .
H19 H 0.2979 0.1779 0.1734 0.0377 Uiso 1.0 8 calc R . .
H20 H 0.3470 0.2584 0.2227 0.0404 Uiso 1.0 8 calc R . .
H21 H 0.3265 0.3678 0.2587 0.0382 Uiso 1.0 8 calc R . .
H22 H 0.2576 0.3966 0.2269 0.0346 Uiso 1.0 8 calc R . .
H24 H 0.2291 0.4257 0.0083 0.0358 Uiso 1.0 8 calc R . .
H25 H 0.2047 0.5302 -0.0491 0.0399 Uiso 1.0 8 calc R . .
H26 H 0.1365 0.5586 0.0277 0.0409 Uiso 1.0 8 calc R . .
H27 H 0.0921 0.4800 0.1424 0.0357 Uiso 1.0 8 calc R . .
H30 H 0.0552 0.4118 0.2661 0.0312 Uiso 1.0 8 calc R . .
H31 H 0.0099 0.3298 0.3437 0.0311 Uiso 1.0 8 calc R . .
H36 H 0.0145 0.0392 0.3858 0.0314 Uiso 1.0 8 calc R . .
H37 H -0.0465 0.0649 0.5304 0.0322 Uiso 1.0 8 calc R . .
H39 H -0.0260 0.2573 0.4469 0.0307 Uiso 1.0 8 calc R . .
H41A H 0.1394 -0.1338 -0.1313 0.0431 Uiso 1.0 8 calc R . .
H41B H 0.0922 -0.1408 -0.1949 0.0431 Uiso 1.0 8 calc R . .
H41C H 0.1063 -0.1693 -0.0047 0.0431 Uiso 1.0 8 calc R . .
H42A H -0.1050 0.1879 0.5079 0.0409 Uiso 1.0 8 calc R . .
H42B H -0.0789 0.2205 0.6669 0.0409 Uiso 1.0 8 calc R . .
H42C H -0.0904 0.1441 0.6741 0.0409 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.404(4) yes . .
C1 C10 1.438(4) yes . .
C1 C33 1.442(4) yes . .
C2 C3 1.456(4) yes . .
C2 C35 1.458(4) yes . .
C3 C4 1.416(4) yes . .
C3 C8 1.415(4) yes . .
C4 C5 1.381(4) yes . .
C5 C6 1.404(4) yes . .
C6 C7 1.374(4) yes . .
C6 C41 1.504(4) yes . .
C7 C8 1.416(4) yes . .
C8 C9 1.447(4) yes . .
C9 C10 1.410(4) yes . .
C9 C14 1.415(4) yes . .
C10 C11 1.433(4) yes . .
C11 C12 1.410(4) yes . .
C11 C15 1.439(4) yes . .
C12 C13 1.416(4) yes . .
C12 C18 1.449(4) yes . .
C13 C14 1.362(4) yes . .
C15 C16 1.397(4) yes . .
C15 C34 1.443(4) yes . .
C16 C17 1.456(4) yes . .
C16 C23 1.459(4) yes . .
C17 C18 1.415(4) yes . .
C17 C22 1.421(4) yes . .
C18 C19 1.414(4) yes . .
C19 C20 1.371(4) yes . .
C20 C21 1.390(4) yes . .
C21 C22 1.374(4) yes . .
C23 C24 1.416(4) yes . .
C23 C28 1.415(4) yes . .
C24 C25 1.372(4) yes . .
C25 C26 1.393(4) yes . .
C26 C27 1.369(4) yes . .
C27 C28 1.415(4) yes . .
C28 C29 1.455(4) yes . .
C29 C30 1.409(4) yes . .
C29 C34 1.409(4) yes . .
C30 C31 1.364(4) yes . .
C31 C32 1.413(4) yes . .
C32 C33 1.407(4) yes . .
C32 C40 1.450(4) yes . .
C33 C34 1.430(4) yes . .
C35 C36 1.417(4) yes . .
C35 C40 1.419(4) yes . .
C36 C37 1.375(4) yes . .
C37 C38 1.400(4) yes . .
C38 C39 1.371(4) yes . .
C38 C42 1.508(4) yes . .
C39 C40 1.413(4) yes . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C7 H7 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C39 H39 0.950 no . .
C41 H41A 0.980 no . .
C41 H41B 0.980 no . .
C41 H41C 0.980 no . .
C42 H42A 0.980 no . .
C42 H42B 0.980 no . .
C42 H42C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C2 C1 C10 120.5(3) yes . . .
C2 C1 C33 120.4(2) yes . . .
C10 C1 C33 119.1(2) yes . . .
C1 C2 C3 118.3(2) yes . . .
C1 C2 C35 118.5(3) yes . . .
C3 C2 C35 123.2(2) yes . . .
C2 C3 C4 122.4(2) yes . . .
C2 C3 C8 119.6(2) yes . . .
C4 C3 C8 117.7(3) yes . . .
C3 C4 C5 121.6(3) yes . . .
C4 C5 C6 121.0(3) yes . . .
C5 C6 C7 118.0(3) yes . . .
C5 C6 C41 120.5(3) yes . . .
C7 C6 C41 121.5(3) yes . . .
C6 C7 C8 122.8(3) yes . . .
C3 C8 C7 118.9(3) yes . . .
C3 C8 C9 119.8(3) yes . . .
C7 C8 C9 121.2(3) yes . . .
C8 C9 C10 119.2(3) yes . . .
C8 C9 C14 122.3(3) yes . . .
C10 C9 C14 118.5(3) yes . . .
C1 C10 C9 120.0(3) yes . . .
C1 C10 C11 120.0(3) yes . . .
C9 C10 C11 119.9(3) yes . . .
C10 C11 C12 119.8(3) yes . . .
C10 C11 C15 120.1(2) yes . . .
C12 C11 C15 120.0(3) yes . . .
C11 C12 C13 118.6(3) yes . . .
C11 C12 C18 119.1(3) yes . . .
C13 C12 C18 122.2(3) yes . . .
C12 C13 C14 121.4(3) yes . . .
C9 C14 C13 121.5(3) yes . . .
C11 C15 C16 120.4(2) yes . . .
C11 C15 C34 118.8(2) yes . . .
C16 C15 C34 120.8(3) yes . . .
C15 C16 C17 118.5(3) yes . . .
C15 C16 C23 118.3(3) yes . . .
C17 C16 C23 123.2(3) yes . . .
C16 C17 C18 119.7(3) yes . . .
C16 C17 C22 122.6(3) yes . . .
C18 C17 C22 117.4(3) yes . . .
C12 C18 C17 119.6(3) yes . . .
C12 C18 C19 121.3(3) yes . . .
C17 C18 C19 119.1(3) yes . . .
C18 C19 C20 121.5(3) yes . . .
C19 C20 C21 119.9(3) yes . . .
C20 C21 C22 120.0(3) yes . . .
C17 C22 C21 121.9(3) yes . . .
C16 C23 C24 122.7(3) yes . . .
C16 C23 C28 119.5(3) yes . . .
C24 C23 C28 117.5(3) yes . . .
C23 C24 C25 121.9(3) yes . . .
C24 C25 C26 120.0(3) yes . . .
C25 C26 C27 119.9(3) yes . . .
C26 C27 C28 121.3(3) yes . . .
C23 C28 C27 119.2(3) yes . . .
C23 C28 C29 119.7(3) yes . . .
C27 C28 C29 121.0(3) yes . . .
C28 C29 C30 122.3(3) yes . . .
C28 C29 C34 119.0(3) yes . . .
C30 C29 C34 118.6(3) yes . . .
C29 C30 C31 121.2(3) yes . . .
C30 C31 C32 121.8(3) yes . . .
C31 C32 C33 118.4(3) yes . . .
C31 C32 C40 122.3(3) yes . . .
C33 C32 C40 119.3(3) yes . . .
C1 C33 C32 120.1(3) yes . . .
C1 C33 C34 120.0(2) yes . . .
C32 C33 C34 119.8(3) yes . . .
C15 C34 C29 119.7(3) yes . . .
C15 C34 C33 120.2(3) yes . . .
C29 C34 C33 120.0(3) yes . . .
C2 C35 C36 122.8(3) yes . . .
C2 C35 C40 119.6(2) yes . . .
C36 C35 C40 117.3(2) yes . . .
C35 C36 C37 121.9(3) yes . . .
C36 C37 C38 120.8(3) yes . . .
C37 C38 C39 118.2(3) yes . . .
C37 C38 C42 120.4(3) yes . . .
C39 C38 C42 121.3(3) yes . . .
C38 C39 C40 122.7(3) yes . . .
C32 C40 C35 119.7(2) yes . . .
C32 C40 C39 121.3(3) yes . . .
C35 C40 C39 118.9(3) yes . . .
C3 C4 H4 119.213 no . . .
C5 C4 H4 119.193 no . . .
C4 C5 H5 119.526 no . . .
C6 C5 H5 119.512 no . . .
C6 C7 H7 118.618 no . . .
C8 C7 H7 118.614 no . . .
C12 C13 H13 119.299 no . . .
C14 C13 H13 119.321 no . . .
C9 C14 H14 119.241 no . . .
C13 C14 H14 119.240 no . . .
C18 C19 H19 119.256 no . . .
C20 C19 H19 119.242 no . . .
C19 C20 H20 120.067 no . . .
C21 C20 H20 120.063 no . . .
C20 C21 H21 119.984 no . . .
C22 C21 H21 119.999 no . . .
C17 C22 H22 119.062 no . . .
C21 C22 H22 119.064 no . . .
C23 C24 H24 119.046 no . . .
C25 C24 H24 119.036 no . . .
C24 C25 H25 120.012 no . . .
C26 C25 H25 120.014 no . . .
C25 C26 H26 120.059 no . . .
C27 C26 H26 120.084 no . . .
C26 C27 H27 119.334 no . . .
C28 C27 H27 119.361 no . . .
C29 C30 H30 119.403 no . . .
C31 C30 H30 119.409 no . . .
C30 C31 H31 119.108 no . . .
C32 C31 H31 119.118 no . . .
C35 C36 H36 119.049 no . . .
C37 C36 H36 119.078 no . . .
C36 C37 H37 119.576 no . . .
C38 C37 H37 119.597 no . . .
C38 C39 H39 118.659 no . . .
C40 C39 H39 118.646 no . . .
C6 C41 H41A 109.478 no . . .
C6 C41 H41B 109.474 no . . .
C6 C41 H41C 109.475 no . . .
H41A C41 H41B 109.477 no . . .
H41A C41 H41C 109.462 no . . .
H41B C41 H41C 109.460 no . . .
C38 C42 H42A 109.471 no . . .
C38 C42 H42B 109.474 no . . .
C38 C42 H42C 109.476 no . . .
H42A C42 H42B 109.469 no . . .
H42A C42 H42C 109.469 no . . .
H42B C42 H42C 109.468 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C2 C1 C10 C9 3.1(4) no . . . .
C2 C1 C10 C11 -173.82(19) no . . . .
C10 C1 C2 C3 -15.6(3) no . . . .
C10 C1 C2 C35 165.48(18) no . . . .
C2 C1 C33 C32 3.4(4) no . . . .
C2 C1 C33 C34 -173.70(19) no . . . .
C33 C1 C2 C3 163.91(18) no . . . .
C33 C1 C2 C35 -15.0(3) no . . . .
C10 C1 C33 C32 -177.15(18) no . . . .
C10 C1 C33 C34 5.8(3) no . . . .
C33 C1 C10 C9 -176.38(18) no . . . .
C33 C1 C10 C11 6.7(3) no . . . .
C1 C2 C3 C4 -158.07(19) no . . . .
C1 C2 C3 C8 15.6(3) no . . . .
C1 C2 C35 C36 -158.3(2) no . . . .
C1 C2 C35 C40 15.3(3) no . . . .
C3 C2 C35 C36 22.7(4) no . . . .
C3 C2 C35 C40 -163.60(19) no . . . .
C35 C2 C3 C4 20.8(4) no . . . .
C35 C2 C3 C8 -165.45(19) no . . . .
C2 C3 C4 C5 177.55(19) no . . . .
C2 C3 C8 C7 -179.10(19) no . . . .
C2 C3 C8 C9 -3.3(4) no . . . .
C4 C3 C8 C7 -5.1(4) no . . . .
C4 C3 C8 C9 170.72(19) no . . . .
C8 C3 C4 C5 3.7(4) no . . . .
C3 C4 C5 C6 -0.1(4) no . . . .
C4 C5 C6 C7 -2.2(4) no . . . .
C4 C5 C6 C41 -179.4(2) no . . . .
C5 C6 C7 C8 0.6(4) no . . . .
C41 C6 C7 C8 177.9(2) no . . . .
C6 C7 C8 C3 3.1(4) no . . . .
C6 C7 C8 C9 -172.7(2) no . . . .
C3 C8 C9 C10 -9.2(4) no . . . .
C3 C8 C9 C14 172.88(19) no . . . .
C7 C8 C9 C10 166.5(2) no . . . .
C7 C8 C9 C14 -11.4(4) no . . . .
C8 C9 C10 C1 9.5(4) no . . . .
C8 C9 C10 C11 -173.60(19) no . . . .
C8 C9 C14 C13 178.6(2) no . . . .
C10 C9 C14 C13 0.7(4) no . . . .
C14 C9 C10 C1 -172.57(19) no . . . .
C14 C9 C10 C11 4.3(4) no . . . .
C1 C10 C11 C12 170.25(18) no . . . .
C1 C10 C11 C15 -13.2(3) no . . . .
C9 C10 C11 C12 -6.7(4) no . . . .
C9 C10 C11 C15 169.85(19) no . . . .
C10 C11 C12 C13 3.9(3) no . . . .
C10 C11 C12 C18 -173.71(18) no . . . .
C10 C11 C15 C16 -172.90(19) no . . . .
C10 C11 C15 C34 7.1(3) no . . . .
C12 C11 C15 C16 3.6(4) no . . . .
C12 C11 C15 C34 -176.34(18) no . . . .
C15 C11 C12 C13 -172.63(18) no . . . .
C15 C11 C12 C18 9.8(3) no . . . .
C11 C12 C13 C14 1.1(4) no . . . .
C11 C12 C18 C17 -10.5(4) no . . . .
C11 C12 C18 C19 166.80(19) no . . . .
C13 C12 C18 C17 172.0(2) no . . . .
C13 C12 C18 C19 -10.7(4) no . . . .
C18 C12 C13 C14 178.7(2) no . . . .
C12 C13 C14 C9 -3.5(4) no . . . .
C11 C15 C16 C17 -15.9(3) no . . . .
C11 C15 C16 C23 164.08(19) no . . . .
C11 C15 C34 C29 -177.62(18) no . . . .
C11 C15 C34 C33 5.4(3) no . . . .
C16 C15 C34 C29 2.4(4) no . . . .
C16 C15 C34 C33 -174.59(19) no . . . .
C34 C15 C16 C17 164.03(18) no . . . .
C34 C15 C16 C23 -16.0(3) no . . . .
C15 C16 C17 C18 15.1(3) no . . . .
C15 C16 C17 C22 -159.1(2) no . . . .
C15 C16 C23 C24 -157.6(2) no . . . .
C15 C16 C23 C28 16.4(4) no . . . .
C17 C16 C23 C24 22.4(4) no . . . .
C17 C16 C23 C28 -163.6(2) no . . . .
C23 C16 C17 C18 -165.0(2) no . . . .
C23 C16 C17 C22 20.9(4) no . . . .
C16 C17 C18 C12 -1.9(4) no . . . .
C16 C17 C18 C19 -179.20(19) no . . . .
C16 C17 C22 C21 178.3(2) no . . . .
C18 C17 C22 C21 4.1(4) no . . . .
C22 C17 C18 C12 172.56(19) no . . . .
C22 C17 C18 C19 -4.8(4) no . . . .
C12 C18 C19 C20 -175.2(2) no . . . .
C17 C18 C19 C20 2.1(4) no . . . .
C18 C19 C20 C21 1.6(4) no . . . .
C19 C20 C21 C22 -2.5(4) no . . . .
C20 C21 C22 C17 -0.4(4) no . . . .
C16 C23 C24 C25 179.0(2) no . . . .
C16 C23 C28 C27 -179.91(19) no . . . .
C16 C23 C28 C29 -3.4(4) no . . . .
C24 C23 C28 C27 -5.6(4) no . . . .
C24 C23 C28 C29 170.91(19) no . . . .
C28 C23 C24 C25 4.8(4) no . . . .
C23 C24 C25 C26 -0.7(4) no . . . .
C24 C25 C26 C27 -2.8(4) no . . . .
C25 C26 C27 C28 1.9(4) no . . . .
C26 C27 C28 C23 2.4(4) no . . . .
C26 C27 C28 C29 -174.1(2) no . . . .
C23 C28 C29 C30 173.20(19) no . . . .
C23 C28 C29 C34 -10.2(4) no . . . .
C27 C28 C29 C30 -10.4(4) no . . . .
C27 C28 C29 C34 166.3(2) no . . . .
C28 C29 C30 C31 176.1(2) no . . . .
C28 C29 C34 C15 10.8(3) no . . . .
C28 C29 C34 C33 -172.18(18) no . . . .
C30 C29 C34 C15 -172.44(19) no . . . .
C30 C29 C34 C33 4.6(3) no . . . .
C34 C29 C30 C31 -0.6(4) no . . . .
C29 C30 C31 C32 -2.2(4) no . . . .
C30 C31 C32 C33 0.8(4) no . . . .
C30 C31 C32 C40 178.6(2) no . . . .
C31 C32 C33 C1 -173.87(19) no . . . .
C31 C32 C33 C34 3.2(3) no . . . .
C31 C32 C40 C35 174.4(2) no . . . .
C31 C32 C40 C39 -10.1(4) no . . . .
C33 C32 C40 C35 -7.8(4) no . . . .
C33 C32 C40 C39 167.73(19) no . . . .
C40 C32 C33 C1 8.3(3) no . . . .
C40 C32 C33 C34 -174.66(18) no . . . .
C1 C33 C34 C15 -11.9(3) no . . . .
C1 C33 C34 C29 171.15(18) no . . . .
C32 C33 C34 C15 171.07(18) no . . . .
C32 C33 C34 C29 -5.9(3) no . . . .
C2 C35 C36 C37 178.5(2) no . . . .
C2 C35 C40 C32 -3.9(4) no . . . .
C2 C35 C40 C39 -179.59(18) no . . . .
C36 C35 C40 C32 170.09(19) no . . . .
C36 C35 C40 C39 -5.6(3) no . . . .
C40 C35 C36 C37 4.7(4) no . . . .
C35 C36 C37 C38 -0.6(4) no . . . .
C36 C37 C38 C39 -2.6(4) no . . . .
C36 C37 C38 C42 -179.6(2) no . . . .
C37 C38 C39 C40 1.5(4) no . . . .
C42 C38 C39 C40 178.5(2) no . . . .
C38 C39 C40 C32 -173.0(2) no . . . .
C38 C39 C40 C35 2.6(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
C1 C8 2.843(4) no . .
C1 C15 2.888(4) no . .
C1 C40 2.848(4) no . .
C2 C9 2.856(4) no . .
C2 C32 2.861(4) no . .
C3 C6 2.845(4) no . .
C3 C10 2.845(4) no . .
C3 C36 3.060(4) no . .
C4 C7 2.759(4) no . .
C4 C35 3.045(4) no . .
C4 C36 2.986(4) no . .
C5 C8 2.799(4) no . .
C7 C14 2.947(4) no . .
C9 C12 2.840(4) no . .
C10 C13 2.800(4) no . .
C10 C34 2.859(4) no . .
C11 C14 2.801(4) no . .
C11 C17 2.842(4) no . .
C11 C33 2.859(4) no . .
C12 C16 2.853(4) no . .
C13 C19 2.947(4) no . .
C15 C18 2.843(4) no . .
C15 C28 2.841(4) no . .
C16 C29 2.857(4) no . .
C17 C20 2.820(4) no . .
C17 C24 3.057(4) no . .
C18 C21 2.802(4) no . .
C19 C22 2.760(4) no . .
C22 C23 3.051(4) no . .
C22 C24 2.985(4) no . .
C23 C26 2.817(4) no . .
C23 C34 2.849(4) no . .
C24 C27 2.761(4) no . .
C25 C28 2.799(4) no . .
C27 C30 2.945(4) no . .
C29 C32 2.838(4) no . .
C30 C33 2.801(4) no . .
C31 C34 2.791(4) no . .
C31 C39 2.945(4) no . .
C33 C35 2.848(4) no . .
C35 C38 2.841(4) no . .
C36 C39 2.753(4) no . .
C37 C40 2.797(4) no . .
C2 C30 3.511(4) no . 3_554
C2 C31 3.588(4) no . 3_554
C3 C30 3.382(4) no . 3_554
C4 C4 3.592(4) no . 5_555
C6 C27 3.541(4) no . 3_554
C7 C27 3.316(4) no . 3_554
C8 C26 3.553(4) no . 3_555
C9 C24 3.485(4) no . 3_555
C9 C25 3.498(4) no . 3_555
C12 C17 3.589(4) no . 3_554
C13 C22 3.300(4) no . 3_554
C13 C24 3.481(4) no . 3_555
C14 C24 3.295(4) no . 3_555
C14 C25 3.375(4) no . 3_555
C17 C12 3.589(4) no . 3_555
C22 C13 3.300(4) no . 3_555
C24 C9 3.485(4) no . 3_554
C24 C13 3.481(4) no . 3_554
C24 C14 3.295(4) no . 3_554
C25 C9 3.498(4) no . 3_554
C25 C14 3.375(4) no . 3_554
C26 C8 3.553(4) no . 3_554
C27 C6 3.541(4) no . 3_555
C27 C7 3.316(4) no . 3_555
C30 C2 3.511(4) no . 3_555
C30 C3 3.382(4) no . 3_555
C30 C35 3.480(4) no . 3_554
C30 C36 3.465(4) no . 3_554
C31 C2 3.588(4) no . 3_555
C31 C38 3.472(4) no . 3_554
C31 C39 3.360(4) no . 3_554
C31 C40 3.501(4) no . 3_554
C32 C33 3.587(4) no . 3_555
C32 C39 3.524(4) no . 3_554
C33 C32 3.587(4) no . 3_554
C35 C30 3.480(4) no . 3_555
C36 C30 3.465(4) no . 3_555
C38 C31 3.472(4) no . 3_555
C39 C31 3.360(4) no . 3_555
C39 C32 3.524(4) no . 3_555
C40 C31 3.501(4) no . 3_555
C2 H4 2.6908 no . .
C2 H36 2.6969 no . .
C3 H5 3.2933 no . .
C3 H7 3.2897 no . .
C3 H36 2.7654 no . .
C4 H36 2.4455 no . .
C5 H7 3.2382 no . .
C5 H36 3.5412 no . .
C5 H41A 3.3120 no . .
C5 H41B 2.6981 no . .
C5 H41C 2.8466 no . .
C6 H4 3.2743 no . .
C7 H5 3.2387 no . .
C7 H14 2.6371 no . .
C7 H41A 2.5665 no . .
C7 H41B 3.1774 no . .
C7 H41C 3.0795 no . .
C8 H4 3.2820 no . .
C8 H14 2.6819 no . .
C9 H7 2.6551 no . .
C9 H13 3.2743 no . .
C10 H14 3.2845 no . .
C11 H13 3.2871 no . .
C12 H14 3.2745 no . .
C12 H19 2.6629 no . .
C13 H19 2.6218 no . .
C14 H7 2.6134 no . .
C16 H22 2.6961 no . .
C16 H24 2.6949 no . .
C17 H19 3.2942 no . .
C17 H21 3.2979 no . .
C17 H24 2.7609 no . .
C18 H13 2.6836 no . .
C18 H20 3.2851 no . .
C18 H22 3.2825 no . .
C19 H13 2.6368 no . .
C19 H21 3.2454 no . .
C20 H22 3.2464 no . .
C21 H19 3.2438 no . .
C21 H24 3.5263 no . .
C22 H20 3.2499 no . .
C22 H24 2.4431 no . .
C23 H22 2.7499 no . .
C23 H25 3.2925 no . .
C23 H27 3.2958 no . .
C24 H22 2.4307 no . .
C24 H26 3.2509 no . .
C25 H22 3.5023 no . .
C25 H27 3.2466 no . .
C26 H24 3.2479 no . .
C27 H25 3.2470 no . .
C27 H30 2.6382 no . .
C28 H24 3.2780 no . .
C28 H26 3.2842 no . .
C28 H30 2.6844 no . .
C29 H27 2.6655 no . .
C29 H31 3.2672 no . .
C30 H27 2.6206 no . .
C31 H39 2.6109 no . .
C32 H30 3.2774 no . .
C32 H39 2.6553 no . .
C33 H31 3.2786 no . .
C34 H30 3.2817 no . .
C35 H4 2.7421 no . .
C35 H37 3.2918 no . .
C35 H39 3.2908 no . .
C36 H4 2.4258 no . .
C37 H4 3.5052 no . .
C37 H39 3.2352 no . .
C37 H42A 3.0234 no . .
C37 H42B 3.2418 no . .
C37 H42C 2.5877 no . .
C38 H36 3.2641 no . .
C39 H31 2.6306 no . .
C39 H37 3.2361 no . .
C39 H42A 2.9119 no . .
C39 H42B 2.6394 no . .
C39 H42C 3.2702 no . .
C40 H31 2.6787 no . .
C40 H36 3.2802 no . .
C41 H5 2.6762 no . .
C41 H7 2.6532 no . .
C42 H37 2.6755 no . .
C42 H39 2.6497 no . .
H4 H5 2.3123 no . .
H4 H36 1.9584 no . .
H5 H41A 3.5964 no . .
H5 H41B 2.5972 no . .
H5 H41C 2.8462 no . .
H7 H14 2.0381 no . .
H7 H41A 2.3488 no . .
H7 H41B 3.3954 no . .
H7 H41C 3.2227 no . .
H13 H14 2.2918 no . .
H13 H19 2.0474 no . .
H19 H20 2.3107 no . .
H20 H21 2.3408 no . .
H21 H22 2.3101 no . .
H22 H24 1.9657 no . .
H24 H25 2.3086 no . .
H25 H26 2.3446 no . .
H26 H27 2.3113 no . .
H27 H30 2.0500 no . .
H30 H31 2.2925 no . .
H31 H39 2.0298 no . .
H36 H37 2.3055 no . .
H37 H42A 3.1385 no . .
H37 H42B 3.4883 no . .
H37 H42C 2.3985 no . .
H39 H42A 2.9468 no . .
H39 H42B 2.4843 no . .
H39 H42C 3.5367 no . .
C2 H30 3.5487 no . 3_554
C3 H30 3.0910 no . 3_554
C3 H37 3.5564 no . 5_556
C4 H4 2.9507 no . 5_555
C4 H5 3.2885 no . 5_555
C4 H30 3.0448 no . 3_554
C4 H37 3.0810 no . 5_556
C5 H4 2.9443 no . 5_555
C5 H27 3.4245 no . 3_554
C5 H30 3.4763 no . 3_554
C5 H31 3.4114 no . 7_545
C5 H37 3.3135 no . 5_556
C5 H42C 3.0662 no . 5_556
C6 H21 3.3355 no . 2_545
C6 H27 3.2059 no . 3_554
C6 H42C 2.9316 no . 5_556
C7 H21 3.1081 no . 2_545
C7 H27 3.2891 no . 3_554
C7 H42C 3.5418 no . 5_556
C8 H30 3.4877 no . 3_554
C12 H24 3.5846 no . 3_555
C13 H22 3.0851 no . 3_554
C13 H24 3.0971 no . 3_555
C13 H25 3.1368 no . 2_545
C14 H22 3.4650 no . 3_554
C14 H24 3.2278 no . 3_555
C14 H25 3.4839 no . 2_545
C14 H25 3.3774 no . 3_555
C19 H41A 3.2340 no . 4_555
C20 H41A 3.5128 no . 2_555
C20 H41A 3.2962 no . 4_555
C20 H41C 3.1749 no . 2_555
C20 H42A 3.3387 no . 6_556
C20 H42A 3.4093 no . 8_555
C20 H42B 3.4308 no . 6_556
C20 H42C 3.5200 no . 6_556
C21 H7 3.3416 no . 2_555
C21 H13 3.4279 no . 3_555
C21 H19 3.3181 no . 3_555
C21 H25 3.2151 no . 4_565
C21 H26 3.5997 no . 4_565
C21 H41A 3.2933 no . 2_555
C21 H41C 3.3282 no . 2_555
C21 H42A 3.4858 no . 6_556
C21 H42C 3.4265 no . 6_556
C22 H13 3.0413 no . 3_555
C22 H25 3.1400 no . 4_565
C24 H14 3.5837 no . 2_555
C24 H14 3.5612 no . 3_554
C25 H13 3.0230 no . 2_555
C25 H14 3.5885 no . 2_555
C25 H14 3.3307 no . 3_554
C25 H21 3.3123 no . 4_564
C25 H22 3.4740 no . 4_564
C26 H7 3.4789 no . 3_555
C26 H21 3.3336 no . 4_564
C26 H37 3.4173 no . 7_555
C26 H41A 3.4168 no . 3_555
C26 H42C 3.5878 no . 7_555
C27 H7 3.4393 no . 3_555
C27 H37 3.2690 no . 7_555
C31 H5 3.4595 no . 7_555
C32 H39 3.5477 no . 3_554
C35 H5 3.4382 no . 5_555
C35 H30 3.5545 no . 3_555
C36 H5 3.2879 no . 5_555
C36 H27 3.5756 no . 3_555
C36 H30 3.1954 no . 3_555
C36 H36 3.0724 no . 5_556
C36 H37 3.3450 no . 5_556
C37 H26 3.5300 no . 7_545
C37 H27 3.2796 no . 7_545
C37 H30 3.4832 no . 3_555
C37 H31 3.3303 no . 3_555
C37 H36 3.0299 no . 5_556
C37 H41B 3.0552 no . 5_555
C38 H31 3.0952 no . 3_555
C38 H41B 2.8130 no . 5_555
C39 H31 3.3132 no . 3_555
C39 H41B 3.3314 no . 5_555
C39 H42B 3.1127 no . 3_554
C40 H39 3.4468 no . 3_554
C41 H19 3.5528 no . 4_554
C41 H20 3.4954 no . 2_545
C41 H20 3.2003 no . 4_554
C41 H21 3.3159 no . 2_545
C41 H26 3.3396 no . 3_554
C41 H42A 3.3062 no . 5_555
C41 H42B 3.1878 no . 7_545
C41 H42C 3.1950 no . 5_556
C42 H20 2.9176 no . 6_456
C42 H21 3.2746 no . 6_456
C42 H26 3.1663 no . 7_545
C42 H31 3.5252 no . 3_555
C42 H39 3.4431 no . 3_555
C42 H41B 3.1176 no . 5_555
C42 H41C 3.1612 no . 5_556
C42 H41C 3.2224 no . 7_555
H4 C4 2.9507 no . 5_555
H4 C5 2.9443 no . 5_555
H4 H4 2.5128 no . 5_555
H4 H5 2.5047 no . 5_555
H4 H30 3.2737 no . 3_554
H4 H30 3.3691 no . 7_545
H4 H37 3.1466 no . 5_556
H5 C4 3.2885 no . 5_555
H5 C31 3.4595 no . 7_545
H5 C35 3.4382 no . 5_555
H5 C36 3.2879 no . 5_555
H5 H4 2.5047 no . 5_555
H5 H30 3.4550 no . 7_545
H5 H31 2.6273 no . 7_545
H5 H36 3.4626 no . 5_555
H5 H37 3.5206 no . 5_556
H5 H39 3.3212 no . 7_545
H5 H42C 3.2195 no . 5_556
H7 C21 3.3416 no . 2_545
H7 C26 3.4789 no . 3_554
H7 C27 3.4393 no . 3_554
H7 H21 2.7817 no . 2_545
H7 H22 3.4575 no . 2_545
H13 C21 3.4279 no . 3_554
H13 C22 3.0413 no . 3_554
H13 C25 3.0230 no . 2_545
H13 H21 3.4924 no . 3_554
H13 H22 2.8140 no . 3_554
H13 H24 3.2201 no . 3_555
H13 H25 2.3611 no . 2_545
H14 C24 3.5837 no . 2_545
H14 C24 3.5612 no . 3_555
H14 C25 3.5885 no . 2_545
H14 C25 3.3307 no . 3_555
H14 H22 3.1882 no . 2_545
H14 H22 3.4389 no . 3_554
H14 H24 3.0448 no . 2_545
H14 H24 3.4745 no . 3_555
H14 H25 3.0598 no . 2_545
H14 H25 3.0827 no . 3_555
H19 C21 3.3181 no . 3_554
H19 C41 3.5528 no . 4_555
H19 H21 3.3655 no . 3_554
H19 H25 3.4387 no . 2_545
H19 H26 3.4012 no . 2_545
H19 H41A 2.6501 no . 4_555
H19 H42A 3.4196 no . 8_555
H20 C41 3.4954 no . 2_555
H20 C41 3.2003 no . 4_555
H20 C42 2.9176 no . 6_556
H20 H41A 3.4666 no . 2_555
H20 H41A 2.7977 no . 4_555
H20 H41B 3.1546 no . 4_555
H20 H41C 2.7073 no . 2_555
H20 H41C 3.1174 no . 4_555
H20 H42A 2.7658 no . 6_556
H20 H42A 2.7261 no . 8_555
H20 H42B 2.5641 no . 6_556
H20 H42C 2.9348 no . 6_556
H21 C6 3.3355 no . 2_555
H21 C7 3.1081 no . 2_555
H21 C25 3.3123 no . 4_565
H21 C26 3.3336 no . 4_565
H21 C41 3.3159 no . 2_555
H21 C42 3.2746 no . 6_556
H21 H7 2.7817 no . 2_555
H21 H13 3.4924 no . 3_555
H21 H19 3.3655 no . 3_555
H21 H25 2.7191 no . 4_565
H21 H26 2.7784 no . 4_565
H21 H41A 3.1160 no . 2_555
H21 H41C 3.0250 no . 2_555
H21 H42A 3.0364 no . 6_556
H21 H42B 3.5857 no . 6_556
H21 H42C 2.7383 no . 6_556
H22 C13 3.0851 no . 3_555
H22 C14 3.4650 no . 3_555
H22 C25 3.4740 no . 4_565
H22 H7 3.4575 no . 2_555
H22 H13 2.8140 no . 3_555
H22 H14 3.1882 no . 2_555
H22 H14 3.4389 no . 3_555
H22 H25 2.5520 no . 4_565
H24 C12 3.5846 no . 3_554
H24 C13 3.0971 no . 3_554
H24 C14 3.2278 no . 3_554
H24 H13 3.2201 no . 3_554
H24 H14 3.0448 no . 2_555
H24 H14 3.4745 no . 3_554
H25 C13 3.1368 no . 2_555
H25 C14 3.4839 no . 2_555
H25 C14 3.3774 no . 3_554
H25 C21 3.2151 no . 4_564
H25 C22 3.1400 no . 4_564
H25 H13 2.3611 no . 2_555
H25 H14 3.0598 no . 2_555
H25 H14 3.0827 no . 3_554
H25 H19 3.4387 no . 2_555
H25 H21 2.7191 no . 4_564
H25 H22 2.5520 no . 4_564
H26 C21 3.5997 no . 4_564
H26 C37 3.5300 no . 7_555
H26 C41 3.3396 no . 3_555
H26 C42 3.1663 no . 7_555
H26 H19 3.4012 no . 2_555
H26 H21 2.7784 no . 4_564
H26 H37 2.9346 no . 7_555
H26 H41A 2.9759 no . 3_555
H26 H41B 3.0231 no . 3_555
H26 H42A 2.8360 no . 7_555
H26 H42C 2.7424 no . 7_555
H27 C5 3.4245 no . 3_555
H27 C6 3.2059 no . 3_555
H27 C7 3.2891 no . 3_555
H27 C36 3.5756 no . 3_554
H27 C37 3.2796 no . 7_555
H27 H36 3.1775 no . 3_554
H27 H37 2.6121 no . 7_555
H27 H41B 3.4943 no . 3_555
H30 C2 3.5487 no . 3_555
H30 C3 3.0910 no . 3_555
H30 C4 3.0448 no . 3_555
H30 C5 3.4763 no . 3_555
H30 C8 3.4877 no . 3_555
H30 C35 3.5545 no . 3_554
H30 C36 3.1954 no . 3_554
H30 C37 3.4832 no . 3_554
H30 H4 3.2737 no . 3_555
H30 H4 3.3691 no . 7_555
H30 H5 3.4550 no . 7_555
H30 H36 3.2866 no . 3_554
H31 C5 3.4114 no . 7_555
H31 C37 3.3303 no . 3_554
H31 C38 3.0952 no . 3_554
H31 C39 3.3132 no . 3_554
H31 C42 3.5252 no . 3_554
H31 H5 2.6273 no . 7_555
H31 H42B 3.3154 no . 3_554
H31 H42C 3.5139 no . 3_554
H36 C36 3.0724 no . 5_556
H36 C37 3.0299 no . 5_556
H36 H5 3.4626 no . 5_555
H36 H27 3.1775 no . 3_555
H36 H30 3.2866 no . 3_555
H36 H36 2.5192 no . 5_556
H36 H37 2.4415 no . 5_556
H37 C3 3.5564 no . 5_556
H37 C4 3.0810 no . 5_556
H37 C5 3.3135 no . 5_556
H37 C26 3.4173 no . 7_545
H37 C27 3.2690 no . 7_545
H37 C36 3.3450 no . 5_556
H37 H4 3.1466 no . 5_556
H37 H5 3.5206 no . 5_556
H37 H26 2.9346 no . 7_545
H37 H27 2.6121 no . 7_545
H37 H36 2.4415 no . 5_556
H37 H41B 3.2944 no . 5_555
H39 C32 3.5477 no . 3_555
H39 C40 3.4468 no . 3_555
H39 C42 3.4431 no . 3_554
H39 H5 3.3212 no . 7_555
H39 H41B 3.5079 no . 7_555
H39 H41C 3.0198 no . 7_555
H39 H42B 2.7367 no . 3_554
H39 H42C 3.5353 no . 3_554
H41A C19 3.2340 no . 4_554
H41A C20 3.5128 no . 2_545
H41A C20 3.2962 no . 4_554
H41A C21 3.2933 no . 2_545
H41A C26 3.4168 no . 3_554
H41A H19 2.6501 no . 4_554
H41A H20 3.4666 no . 2_545
H41A H20 2.7977 no . 4_554
H41A H21 3.1160 no . 2_545
H41A H26 2.9759 no . 3_554
H41A H42A 3.2222 no . 5_555
H41A H42B 3.5639 no . 7_545
H41B C37 3.0552 no . 5_555
H41B C38 2.8130 no . 5_555
H41B C39 3.3314 no . 5_555
H41B C42 3.1176 no . 5_555
H41B H20 3.1546 no . 4_554
H41B H26 3.0231 no . 3_554
H41B H27 3.4943 no . 3_554
H41B H37 3.2944 no . 5_555
H41B H39 3.5079 no . 7_545
H41B H42A 2.5627 no . 5_555
H41B H42B 2.8666 no . 7_545
H41B H42C 3.5843 no . 5_555
H41C C20 3.1749 no . 2_545
H41C C21 3.3282 no . 2_545
H41C C42 3.1612 no . 5_556
H41C C42 3.2224 no . 7_545
H41C H20 2.7073 no . 2_545
H41C H20 3.1174 no . 4_554
H41C H21 3.0250 no . 2_545
H41C H39 3.0198 no . 7_545
H41C H42A 2.9104 no . 7_545
H41C H42B 2.8719 no . 5_556
H41C H42B 2.7016 no . 7_545
H41C H42C 2.5759 no . 5_556
H42A C20 3.3387 no . 6_456
H42A C20 3.4093 no . 8_455
H42A C21 3.4858 no . 6_456
H42A C41 3.3062 no . 5_555
H42A H19 3.4196 no . 8_455
H42A H20 2.7658 no . 6_456
H42A H20 2.7261 no . 8_455
H42A H21 3.0364 no . 6_456
H42A H26 2.8360 no . 7_545
H42A H41A 3.2222 no . 5_555
H42A H41B 2.5627 no . 5_555
H42A H41C 2.9104 no . 7_555
H42A H42B 3.2698 no . 3_554
H42B C20 3.4308 no . 6_456
H42B C39 3.1127 no . 3_555
H42B C41 3.1878 no . 7_555
H42B H20 2.5641 no . 6_456
H42B H21 3.5857 no . 6_456
H42B H31 3.3154 no . 3_555
H42B H39 2.7367 no . 3_555
H42B H41A 3.5639 no . 7_555
H42B H41B 2.8666 no . 7_555
H42B H41C 2.8719 no . 5_556
H42B H41C 2.7016 no . 7_555
H42B H42A 3.2698 no . 3_555
H42C C5 3.0662 no . 5_556
H42C C6 2.9316 no . 5_556
H42C C7 3.5418 no . 5_556
H42C C20 3.5200 no . 6_456
H42C C21 3.4265 no . 6_456
H42C C26 3.5878 no . 7_545
H42C C41 3.1950 no . 5_556
H42C H5 3.2195 no . 5_556
H42C H20 2.9348 no . 6_456
H42C H21 2.7383 no . 6_456
H42C H26 2.7424 no . 7_545
H42C H31 3.5139 no . 3_555
H42C H39 3.5353 no . 3_555
H42C H41B 3.5843 no . 5_555
H42C H41C 2.5759 no . 5_556

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

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

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 979045'
#######################################################################
#
#                 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_ch14571

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H18 F6'
_chemical_formula_sum            'C42 H18 F6'
_chemical_formula_weight         636.56

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   16.638(6)
_cell_length_b                   7.303(3)
_cell_length_c                   22.897(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.954(6)
_cell_angle_gamma                90.00
_cell_volume                     2755.2(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9135
_exptl_absorpt_correction_T_max  0.9977
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14959
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_sigmaI/netI    0.1153
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4832
_reflns_number_gt                2041
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1455P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4832
_refine_ls_number_parameters     441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1910
_refine_ls_R_factor_gt           0.0798
_refine_ls_wR_factor_ref         0.2871
_refine_ls_wR_factor_gt          0.2083
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.962
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6456(4) 0.3344(10) 0.2511(3) 0.0680(18) Uani 1 1 d . . .
C2 C 0.5572(3) 0.3046(7) 0.2357(2) 0.0483(14) Uani 1 1 d . A .
C3 C 0.5122(3) 0.2577(7) 0.2794(2) 0.0475(14) Uani 1 1 d . . .
H3 H 0.5381 0.2437 0.3178 0.057 Uiso 1 1 calc R A .
C4 C 0.4276(3) 0.2303(6) 0.2674(2) 0.0388(12) Uani 1 1 d . A .
C5 C 0.3884(3) 0.2446(6) 0.2088(2) 0.0366(12) Uani 1 1 d . . .
C6 C 0.4361(3) 0.3052(7) 0.1657(2) 0.0431(13) Uani 1 1 d . A .
H6 H 0.4110 0.3268 0.1275 0.052 Uiso 1 1 calc R . .
C7 C 0.5180(3) 0.3329(7) 0.1789(2) 0.0476(14) Uani 1 1 d . . .
H7 H 0.5477 0.3711 0.1495 0.057 Uiso 1 1 calc R A .
C8 C 0.3011(3) 0.2110(6) 0.1960(2) 0.0353(12) Uani 1 1 d . A .
C9 C 0.2555(3) 0.2082(6) 0.2431(2) 0.0356(12) Uani 1 1 d . . .
C10 C 0.2953(3) 0.1998(6) 0.3035(2) 0.0351(11) Uani 1 1 d . A .
C11 C 0.3804(3) 0.1975(6) 0.3152(2) 0.0391(12) Uani 1 1 d . . .
C12 C 0.4168(3) 0.1709(7) 0.3740(2) 0.0488(14) Uani 1 1 d . A .
H12 H 0.4731 0.1681 0.3824 0.059 Uiso 1 1 calc R . .
C13 C 0.3717(3) 0.1493(7) 0.4183(2) 0.0501(14) Uani 1 1 d . . .
H13 H 0.3979 0.1289 0.4563 0.060 Uiso 1 1 calc R A .
C14 C 0.2864(3) 0.1565(6) 0.4089(2) 0.0440(13) Uani 1 1 d . A .
C15 C 0.2484(3) 0.1855(6) 0.3509(2) 0.0361(12) Uani 1 1 d . . .
C16 C 0.1616(3) 0.2117(6) 0.3402(2) 0.0387(12) Uani 1 1 d . A .
C17 C 0.1163(3) 0.2184(7) 0.3866(2) 0.0430(13) Uani 1 1 d . . .
C18 C 0.1529(3) 0.1504(7) 0.4442(2) 0.0469(14) Uani 1 1 d . A .
C19 C 0.2378(3) 0.1258(7) 0.4554(2) 0.0465(14) Uani 1 1 d . . .
C20 C 0.2724(4) 0.0653(8) 0.5119(2) 0.0609(16) Uani 1 1 d . A .
H20 H 0.3285 0.0561 0.5206 0.073 Uiso 1 1 calc R . .
C21 C 0.2252(4) 0.0197(8) 0.5542(3) 0.0710(18) Uani 1 1 d . . .
H21 H 0.2493 -0.0166 0.5915 0.085 Uiso 1 1 calc R A .
C22 C 0.1415(4) 0.0280(9) 0.5413(3) 0.0721(19) Uani 1 1 d . A .
H22 H 0.1091 -0.0101 0.5690 0.087 Uiso 1 1 calc R . .
C23 C 0.1065(4) 0.0927(8) 0.4874(3) 0.0606(16) Uani 1 1 d . . .
H23 H 0.0502 0.0983 0.4793 0.073 Uiso 1 1 calc R A .
C24 C 0.0347(3) 0.2911(7) 0.3760(2) 0.0475(14) Uani 1 1 d . A .
C25 C -0.0044(3) 0.3688(7) 0.4217(3) 0.0591(16) Uani 1 1 d . . .
H25 H 0.0235 0.3748 0.4598 0.071 Uiso 1 1 calc R A .
C26 C -0.0822(4) 0.4350(9) 0.4108(3) 0.0732(19) Uani 1 1 d . A .
H26 H -0.1061 0.4887 0.4410 0.088 Uiso 1 1 calc R . .
C27 C -0.1253(4) 0.4215(8) 0.3545(3) 0.0693(19) Uani 1 1 d . . .
H27 H -0.1798 0.4544 0.3479 0.083 Uiso 1 1 calc R A .
C28 C -0.0879(3) 0.3603(7) 0.3092(3) 0.0572(16) Uani 1 1 d . A .
H28 H -0.1165 0.3586 0.2713 0.069 Uiso 1 1 calc R . .
C29 C -0.0065(3) 0.2991(7) 0.3183(3) 0.0466(14) Uani 1 1 d . . .
C30 C 0.0372(3) 0.2600(6) 0.2696(2) 0.0441(13) Uani 1 1 d . A .
C31 C 0.1219(3) 0.2323(6) 0.2807(2) 0.0373(12) Uani 1 1 d . . .
C32 C 0.1679(3) 0.2144(6) 0.2323(2) 0.0370(12) Uani 1 1 d . A .
C33 C 0.1272(3) 0.2098(6) 0.1740(2) 0.0385(12) Uani 1 1 d . . .
C34 C 0.0428(3) 0.2304(7) 0.1644(2) 0.0495(14) Uani 1 1 d . A .
H34 H 0.0155 0.2276 0.1261 0.059 Uiso 1 1 calc R . .
C35 C 0.0003(3) 0.2546(7) 0.2104(2) 0.0511(15) Uani 1 1 d . . .
H35 H -0.0557 0.2681 0.2024 0.061 Uiso 1 1 calc R A .
C36 C 0.1744(3) 0.1821(6) 0.1258(2) 0.0363(12) Uani 1 1 d . A .
C37 C 0.1355(3) 0.1485(7) 0.0684(2) 0.0463(14) Uani 1 1 d . . .
H37 H 0.0791 0.1547 0.0610 0.056 Uiso 1 1 calc R A .
C38 C 0.1783(3) 0.1066(7) 0.0228(2) 0.0469(14) Uani 1 1 d . A .
C39 C 0.1342(4) 0.0741(11) -0.0363(3) 0.073(2) Uani 1 1 d . . .
C40 C 0.2616(3) 0.0891(6) 0.0343(2) 0.0440(13) Uani 1 1 d . . .
H40 H 0.2909 0.0564 0.0042 0.053 Uiso 1 1 calc R A .
C41 C 0.3010(3) 0.1198(6) 0.0897(2) 0.0428(13) Uani 1 1 d . A .
H41 H 0.3569 0.1029 0.0968 0.051 Uiso 1 1 calc R . .
C42 C 0.2604(3) 0.1757(6) 0.1365(2) 0.0365(12) Uani 1 1 d . . .
F1 F 0.6636(2) 0.4836(6) 0.2820(2) 0.1107(16) Uani 1 1 d . A .
F2 F 0.6907(14) 0.381(4) 0.2140(9) 0.113(2) Uani 0.42(3) 1 d P A 3
F2' F 0.6802(10) 0.327(3) 0.1996(7) 0.113(2) Uani 0.58(3) 1 d P A 4
F3 F 0.6825(2) 0.2016(7) 0.2829(2) 0.1266(18) Uani 1 1 d . A .
F4 F 0.0610(5) -0.0162(19) -0.0373(4) 0.113(2) Uani 0.50 1 d P A 1
F5 F 0.1133(7) 0.2345(13) -0.0664(5) 0.119(4) Uani 0.60 1 d P A 1
F6 F 0.1776(15) -0.0318(17) -0.0714(8) 0.115(4) Uani 0.50 1 d P A 1
F4' F 0.1017(5) -0.084(2) -0.0429(4) 0.113(2) Uani 0.50 1 d P A 2
F5' F 0.0736(12) 0.174(2) -0.0508(8) 0.119(4) Uani 0.40 1 d P A 2
F6' F 0.1802(15) 0.0822(17) -0.0780(8) 0.115(4) Uani 0.50 1 d P A 2


_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 F2 1.254(18) . ?
C1 F1 1.311(7) . ?
C1 F3 1.313(7) . ?
C1 F2' 1.382(16) . ?
C1 C2 1.481(8) . ?
C2 C3 1.373(6) . ?
C2 C7 1.387(7) . ?
C3 C4 1.409(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.413(6) . ?
C4 C11 1.453(6) . ?
C5 C6 1.420(6) . ?
C5 C8 1.461(6) . ?
C6 C7 1.370(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.402(6) . ?
C8 C42 1.458(6) . ?
C9 C32 1.445(6) . ?
C9 C10 1.450(6) . ?
C10 C11 1.405(6) . ?
C10 C15 1.425(6) . ?
C11 C12 1.410(6) . ?
C12 C13 1.354(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.406(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.405(6) . ?
C14 C19 1.442(7) . ?
C15 C16 1.444(6) . ?
C16 C17 1.387(6) . ?
C16 C31 1.437(6) . ?
C17 C24 1.446(7) . ?
C17 C18 1.459(7) . ?
C18 C23 1.402(7) . ?
C18 C19 1.411(7) . ?
C19 C20 1.413(7) . ?
C20 C21 1.369(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.385(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.373(8) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.404(7) . ?
C24 C25 1.423(7) . ?
C25 C26 1.373(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.389(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.358(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.414(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.443(6) . ?
C30 C35 1.410(7) . ?
C30 C31 1.412(6) . ?
C31 C32 1.438(6) . ?
C32 C33 1.410(6) . ?
C33 C34 1.400(6) . ?
C33 C36 1.454(6) . ?
C34 C35 1.358(6) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.403(6) . ?
C36 C42 1.419(6) . ?
C37 C38 1.378(6) . ?
C37 H37 0.9300 . ?
C38 C40 1.380(7) . ?
C38 C39 1.467(8) . ?
C39 F5' 1.25(2) . ?
C39 F4' 1.273(14) . ?
C39 F6' 1.31(2) . ?
C39 F5 1.379(11) . ?
C39 F4 1.382(11) . ?
C39 F6 1.39(2) . ?
C40 C41 1.364(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.404(6) . ?
C41 H41 0.9300 . ?

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
F2 C1 F1 91.6(14) . . ?
F2 C1 F3 107.3(13) . . ?
F1 C1 F3 105.1(6) . . ?
F2 C1 F2' 22.2(9) . . ?
F1 C1 F2' 113.6(10) . . ?
F3 C1 F2' 103.2(9) . . ?
F2 C1 C2 123.1(12) . . ?
F1 C1 C2 113.3(5) . . ?
F3 C1 C2 113.3(5) . . ?
F2' C1 C2 108.0(8) . . ?
C3 C2 C7 119.2(5) . . ?
C3 C2 C1 119.2(5) . . ?
C7 C2 C1 121.5(5) . . ?
C2 C3 C4 121.6(5) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 119.4(5) . . ?
C3 C4 C11 120.5(5) . . ?
C5 C4 C11 120.0(4) . . ?
C4 C5 C6 116.9(4) . . ?
C4 C5 C8 119.6(4) . . ?
C6 C5 C8 123.3(4) . . ?
C7 C6 C5 121.9(5) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C2 120.5(5) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
C9 C8 C42 119.0(4) . . ?
C9 C8 C5 118.5(4) . . ?
C42 C8 C5 122.5(4) . . ?
C8 C9 C32 120.5(4) . . ?
C8 C9 C10 120.7(4) . . ?
C32 C9 C10 118.7(4) . . ?
C11 C10 C15 119.8(4) . . ?
C11 C10 C9 119.8(4) . . ?
C15 C10 C9 120.3(4) . . ?
C10 C11 C12 118.2(4) . . ?
C10 C11 C4 119.4(4) . . ?
C12 C11 C4 122.3(4) . . ?
C13 C12 C11 121.5(5) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 122.2(5) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C15 C14 C13 117.6(5) . . ?
C15 C14 C19 119.7(5) . . ?
C13 C14 C19 122.6(5) . . ?
C14 C15 C10 120.6(4) . . ?
C14 C15 C16 119.3(4) . . ?
C10 C15 C16 120.0(4) . . ?
C17 C16 C31 119.7(5) . . ?
C17 C16 C15 120.8(5) . . ?
C31 C16 C15 119.5(4) . . ?
C16 C17 C24 118.8(5) . . ?
C16 C17 C18 118.5(5) . . ?
C24 C17 C18 122.7(5) . . ?
C23 C18 C19 117.9(5) . . ?
C23 C18 C17 122.5(5) . . ?
C19 C18 C17 119.3(5) . . ?
C18 C19 C20 118.5(5) . . ?
C18 C19 C14 119.7(5) . . ?
C20 C19 C14 121.7(5) . . ?
C21 C20 C19 121.5(6) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 119.7(6) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 119.8(6) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C18 122.1(6) . . ?
C22 C23 H23 119.0 . . ?
C18 C23 H23 119.0 . . ?
C29 C24 C25 117.4(5) . . ?
C29 C24 C17 119.9(5) . . ?
C25 C24 C17 122.5(5) . . ?
C26 C25 C24 121.5(6) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 119.7(6) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 120.1(6) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 121.4(6) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C24 C29 C28 119.1(5) . . ?
C24 C29 C30 119.1(5) . . ?
C28 C29 C30 121.6(5) . . ?
C35 C30 C31 117.5(5) . . ?
C35 C30 C29 123.3(5) . . ?
C31 C30 C29 119.2(5) . . ?
C30 C31 C16 120.2(4) . . ?
C30 C31 C32 119.9(5) . . ?
C16 C31 C32 119.9(4) . . ?
C33 C32 C31 119.6(4) . . ?
C33 C32 C9 120.2(4) . . ?
C31 C32 C9 120.2(5) . . ?
C34 C33 C32 119.1(5) . . ?
C34 C33 C36 122.1(5) . . ?
C32 C33 C36 118.8(4) . . ?
C35 C34 C33 120.7(5) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C30 123.0(5) . . ?
C34 C35 H35 118.5 . . ?
C30 C35 H35 118.5 . . ?
C37 C36 C42 118.7(5) . . ?
C37 C36 C33 120.5(4) . . ?
C42 C36 C33 120.7(4) . . ?
C38 C37 C36 121.9(5) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
C37 C38 C40 119.1(5) . . ?
C37 C38 C39 119.4(5) . . ?
C40 C38 C39 121.4(5) . . ?
F5' C39 F4' 100.6(9) . . ?
F5' C39 F6' 108.2(12) . . ?
F4' C39 F6' 103.7(10) . . ?
F5' C39 F5 40.0(8) . . ?
F4' C39 F5 129.6(8) . . ?
F6' C39 F5 74.3(9) . . ?
F5' C39 F4 66.3(8) . . ?
F4' C39 F4 37.6(7) . . ?
F6' C39 F4 127.9(11) . . ?
F5 C39 F4 103.7(8) . . ?
F5' C39 F6 129.6(13) . . ?
F4' C39 F6 70.9(10) . . ?
F6' C39 F6 36.6(9) . . ?
F5 C39 F6 107.5(10) . . ?
F4 C39 F6 104.6(12) . . ?
F5' C39 C38 115.6(10) . . ?
F4' C39 C38 113.9(7) . . ?
F6' C39 C38 113.5(11) . . ?
F5 C39 C38 112.5(7) . . ?
F4 C39 C38 114.8(7) . . ?
F6 C39 C38 113.0(10) . . ?
C41 C40 C38 120.2(5) . . ?
C41 C40 H40 119.9 . . ?
C38 C40 H40 119.9 . . ?
C40 C41 C42 122.5(5) . . ?
C40 C41 H41 118.7 . . ?
C42 C41 H41 118.7 . . ?
C41 C42 C36 117.3(5) . . ?
C41 C42 C8 123.6(4) . . ?
C36 C42 C8 118.9(4) . . ?

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
F2 C1 C2 C3 -178.7(18) . . . . ?
F1 C1 C2 C3 -70.1(8) . . . . ?
F3 C1 C2 C3 49.5(8) . . . . ?
F2' C1 C2 C3 163.1(10) . . . . ?
F2 C1 C2 C7 -2.4(19) . . . . ?
F1 C1 C2 C7 106.1(7) . . . . ?
F3 C1 C2 C7 -134.2(6) . . . . ?
F2' C1 C2 C7 -20.6(12) . . . . ?
C7 C2 C3 C4 2.7(8) . . . . ?
C1 C2 C3 C4 179.0(5) . . . . ?
C2 C3 C4 C5 2.4(7) . . . . ?
C2 C3 C4 C11 -174.3(5) . . . . ?
C3 C4 C5 C6 -6.4(6) . . . . ?
C11 C4 C5 C6 170.3(4) . . . . ?
C3 C4 C5 C8 178.2(4) . . . . ?
C11 C4 C5 C8 -5.1(6) . . . . ?
C4 C5 C6 C7 5.8(7) . . . . ?
C8 C5 C6 C7 -179.0(4) . . . . ?
C5 C6 C7 C2 -0.9(8) . . . . ?
C3 C2 C7 C6 -3.4(8) . . . . ?
C1 C2 C7 C6 -179.7(5) . . . . ?
C4 C5 C8 C9 14.8(6) . . . . ?
C6 C5 C8 C9 -160.2(4) . . . . ?
C4 C5 C8 C42 -163.5(4) . . . . ?
C6 C5 C8 C42 21.4(7) . . . . ?
C42 C8 C9 C32 -14.7(6) . . . . ?
C5 C8 C9 C32 166.9(4) . . . . ?
C42 C8 C9 C10 165.6(4) . . . . ?
C5 C8 C9 C10 -12.9(6) . . . . ?
C8 C9 C10 C11 1.1(7) . . . . ?
C32 C9 C10 C11 -178.7(4) . . . . ?
C8 C9 C10 C15 -176.1(4) . . . . ?
C32 C9 C10 C15 4.2(6) . . . . ?
C15 C10 C11 C12 3.4(7) . . . . ?
C9 C10 C11 C12 -173.8(4) . . . . ?
C15 C10 C11 C4 -173.9(4) . . . . ?
C9 C10 C11 C4 8.9(7) . . . . ?
C3 C4 C11 C10 169.9(4) . . . . ?
C5 C4 C11 C10 -6.8(7) . . . . ?
C3 C4 C11 C12 -7.4(7) . . . . ?
C5 C4 C11 C12 176.0(4) . . . . ?
C10 C11 C12 C13 -0.5(7) . . . . ?
C4 C11 C12 C13 176.8(5) . . . . ?
C11 C12 C13 C14 -1.6(8) . . . . ?
C12 C13 C14 C15 0.6(8) . . . . ?
C12 C13 C14 C19 177.3(5) . . . . ?
C13 C14 C15 C10 2.4(7) . . . . ?
C19 C14 C15 C10 -174.4(4) . . . . ?
C13 C14 C15 C16 -174.0(4) . . . . ?
C19 C14 C15 C16 9.3(7) . . . . ?
C11 C10 C15 C14 -4.4(7) . . . . ?
C9 C10 C15 C14 172.7(4) . . . . ?
C11 C10 C15 C16 171.9(4) . . . . ?
C9 C10 C15 C16 -10.9(7) . . . . ?
C14 C15 C16 C17 3.5(7) . . . . ?
C10 C15 C16 C17 -172.8(4) . . . . ?
C14 C15 C16 C31 -176.9(4) . . . . ?
C10 C15 C16 C31 6.7(7) . . . . ?
C31 C16 C17 C24 -15.4(7) . . . . ?
C15 C16 C17 C24 164.1(4) . . . . ?
C31 C16 C17 C18 164.1(4) . . . . ?
C15 C16 C17 C18 -16.4(7) . . . . ?
C16 C17 C18 C23 -157.6(5) . . . . ?
C24 C17 C18 C23 21.9(7) . . . . ?
C16 C17 C18 C19 16.6(7) . . . . ?
C24 C17 C18 C19 -163.9(5) . . . . ?
C23 C18 C19 C20 -7.4(7) . . . . ?
C17 C18 C19 C20 178.1(4) . . . . ?
C23 C18 C19 C14 170.4(4) . . . . ?
C17 C18 C19 C14 -4.1(7) . . . . ?
C15 C14 C19 C18 -8.8(7) . . . . ?
C13 C14 C19 C18 174.6(5) . . . . ?
C15 C14 C19 C20 168.9(5) . . . . ?
C13 C14 C19 C20 -7.6(7) . . . . ?
C18 C19 C20 C21 4.1(8) . . . . ?
C14 C19 C20 C21 -173.7(5) . . . . ?
C19 C20 C21 C22 1.8(9) . . . . ?
C20 C21 C22 C23 -4.0(9) . . . . ?
C21 C22 C23 C18 0.4(9) . . . . ?
C19 C18 C23 C22 5.4(8) . . . . ?
C17 C18 C23 C22 179.7(5) . . . . ?
C16 C17 C24 C29 20.0(7) . . . . ?
C18 C17 C24 C29 -159.5(5) . . . . ?
C16 C17 C24 C25 -155.1(5) . . . . ?
C18 C17 C24 C25 25.4(7) . . . . ?
C29 C24 C25 C26 5.5(8) . . . . ?
C17 C24 C25 C26 -179.2(5) . . . . ?
C24 C25 C26 C27 2.0(9) . . . . ?
C25 C26 C27 C28 -6.7(9) . . . . ?
C26 C27 C28 C29 3.7(9) . . . . ?
C25 C24 C29 C28 -8.3(7) . . . . ?
C17 C24 C29 C28 176.3(5) . . . . ?
C25 C24 C29 C30 166.4(5) . . . . ?
C17 C24 C29 C30 -9.1(7) . . . . ?
C27 C28 C29 C24 4.0(8) . . . . ?
C27 C28 C29 C30 -170.6(5) . . . . ?
C24 C29 C30 C35 176.4(5) . . . . ?
C28 C29 C30 C35 -9.1(8) . . . . ?
C24 C29 C30 C31 -6.1(7) . . . . ?
C28 C29 C30 C31 168.4(5) . . . . ?
C35 C30 C31 C16 -171.7(4) . . . . ?
C29 C30 C31 C16 10.7(7) . . . . ?
C35 C30 C31 C32 4.9(7) . . . . ?
C29 C30 C31 C32 -172.8(4) . . . . ?
C17 C16 C31 C30 0.3(7) . . . . ?
C15 C16 C31 C30 -179.3(4) . . . . ?
C17 C16 C31 C32 -176.3(4) . . . . ?
C15 C16 C31 C32 4.2(7) . . . . ?
C30 C31 C32 C33 -5.2(7) . . . . ?
C16 C31 C32 C33 171.4(4) . . . . ?
C30 C31 C32 C9 172.5(4) . . . . ?
C16 C31 C32 C9 -10.9(7) . . . . ?
C8 C9 C32 C33 4.7(7) . . . . ?
C10 C9 C32 C33 -175.6(4) . . . . ?
C8 C9 C32 C31 -173.0(4) . . . . ?
C10 C9 C32 C31 6.7(6) . . . . ?
C31 C32 C33 C34 2.6(7) . . . . ?
C9 C32 C33 C34 -175.0(4) . . . . ?
C31 C32 C33 C36 -176.8(4) . . . . ?
C9 C32 C33 C36 5.5(7) . . . . ?
C32 C33 C34 C35 0.0(8) . . . . ?
C36 C33 C34 C35 179.4(5) . . . . ?
C33 C34 C35 C30 -0.2(8) . . . . ?
C31 C30 C35 C34 -2.3(8) . . . . ?
C29 C30 C35 C34 175.2(5) . . . . ?
C34 C33 C36 C37 -9.3(7) . . . . ?
C32 C33 C36 C37 170.1(4) . . . . ?
C34 C33 C36 C42 175.1(4) . . . . ?
C32 C33 C36 C42 -5.5(7) . . . . ?
C42 C36 C37 C38 1.2(7) . . . . ?
C33 C36 C37 C38 -174.5(5) . . . . ?
C36 C37 C38 C40 2.9(7) . . . . ?
C36 C37 C38 C39 -179.6(5) . . . . ?
C37 C38 C39 F5' 37.6(12) . . . . ?
C40 C38 C39 F5' -144.9(9) . . . . ?
C37 C38 C39 F4' -78.1(9) . . . . ?
C40 C38 C39 F4' 99.3(8) . . . . ?
C37 C38 C39 F6' 163.5(8) . . . . ?
C40 C38 C39 F6' -19.1(11) . . . . ?
C37 C38 C39 F5 81.5(9) . . . . ?
C40 C38 C39 F5 -101.1(8) . . . . ?
C37 C38 C39 F4 -36.7(10) . . . . ?
C40 C38 C39 F4 140.7(8) . . . . ?
C37 C38 C39 F6 -156.6(10) . . . . ?
C40 C38 C39 F6 20.9(12) . . . . ?
C37 C38 C40 C41 -2.4(7) . . . . ?
C39 C38 C40 C41 -179.9(5) . . . . ?
C38 C40 C41 C42 -2.3(7) . . . . ?
C40 C41 C42 C36 6.3(7) . . . . ?
C40 C41 C42 C8 -179.4(4) . . . . ?
C37 C36 C42 C41 -5.6(6) . . . . ?
C33 C36 C42 C41 170.1(4) . . . . ?
C37 C36 C42 C8 179.8(4) . . . . ?
C33 C36 C42 C8 -4.5(6) . . . . ?
C9 C8 C42 C41 -159.7(4) . . . . ?
C5 C8 C42 C41 18.7(7) . . . . ?
C9 C8 C42 C36 14.6(6) . . . . ?
C5 C8 C42 C36 -167.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.163
_database_code_depnum_ccdc_archive 'CCDC 979046'
#######################################################################
#
#                 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_DtBuTBC2

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

_chemical_formula_sum            'C48 H36'
_chemical_formula_moiety         'C48 H36'
_chemical_formula_weight         612.81
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.5281(14)
_cell_length_b                   18.237(3)
_cell_length_c                   23.459(5)
_cell_angle_alpha                87.113(7)
_cell_angle_beta                 81.251(6)
_cell_angle_gamma                77.891(5)
_cell_volume                     4765.2(13)
_cell_formula_units_Z            5
_cell_measurement_reflns_used    30601
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.45
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.488
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.052
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1620.00
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_type   none

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku RAPID-HR'
_diffrn_measurement_method       ω
_diffrn_reflns_number            80188
_diffrn_reflns_av_R_equivalents  0.1075
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             21741
_reflns_number_gt                10763
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0691
_refine_ls_wR_factor_ref         0.1979
_refine_ls_number_restraints     48
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         21741
_refine_ls_number_parameters     1360
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1008P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2464(3) 0.21695(14) 0.42147(11) 0.0332(6) Uani 1.0 2 d . . .
C2 C 0.0406(3) 0.30211(14) 0.23611(11) 0.0309(6) Uani 1.0 2 d . . .
C3 C 0.0353(2) 0.26243(13) 0.18530(10) 0.0285(6) Uani 1.0 2 d . . .
C4 C -0.2843(3) 0.32973(14) 0.12912(11) 0.0341(6) Uani 1.0 2 d . . .
C5 C -0.0229(2) 0.19951(14) 0.29869(10) 0.0309(6) Uani 1.0 2 d . . .
C6 C -0.0159(3) 0.15414(14) 0.14337(11) 0.0317(6) Uani 1.0 2 d . . .
C7 C -0.0084(3) 0.31779(14) 0.34091(11) 0.0348(6) Uani 1.0 2 d . . .
C8 C -0.0199(2) 0.15772(14) 0.24798(10) 0.0309(6) Uani 1.0 2 d . . .
C9 C -0.0029(2) 0.19170(14) 0.19209(10) 0.0297(6) Uani 1.0 2 d . . .
C10 C 0.3278(2) 0.22891(14) 0.30097(11) 0.0332(6) Uani 1.0 2 d . . .
C11 C 0.2800(3) 0.28490(14) 0.39739(11) 0.0349(6) Uani 1.0 2 d . . .
C12 C -0.3527(3) 0.23205(14) 0.33680(11) 0.0345(6) Uani 1.0 2 d . . .
C13 C -0.0359(3) 0.08348(14) 0.25384(11) 0.0333(6) Uani 1.0 2 d . . .
C14 C -0.3301(2) 0.21451(14) 0.17730(11) 0.0326(6) Uani 1.0 2 d . . .
C15 C 0.0812(3) 0.37025(14) 0.23038(11) 0.0318(6) Uani 1.0 2 d . . .
C16 C 0.3674(3) 0.35339(14) 0.31416(11) 0.0357(7) Uani 1.0 2 d . . .
C17 C -0.1974(3) 0.46423(15) 0.13094(12) 0.0371(7) Uani 1.0 2 d . . .
C18 C -0.2936(3) 0.31482(14) 0.23473(11) 0.0337(6) Uani 1.0 2 d . . .
C19 C -0.3280(3) 0.26082(14) 0.12818(11) 0.0336(6) Uani 1.0 2 d . . .
C20 C 0.0010(2) 0.27435(14) 0.29190(11) 0.0310(6) Uani 1.0 2 d . . .
C21 C -0.0022(3) 0.19006(14) 0.08702(11) 0.0323(6) Uani 1.0 2 d . . .
C22 C 0.2707(3) 0.15180(14) 0.38663(11) 0.0333(6) Uani 1.0 2 d . . .
C23 C 0.3279(3) 0.28865(14) 0.33740(11) 0.0333(6) Uani 1.0 2 d . . .
C24 C -0.0492(3) 0.04730(15) 0.20429(11) 0.0353(6) Uani 1.0 2 d . . .
C25 C 0.3568(3) 0.23673(15) 0.24064(11) 0.0361(7) Uani 1.0 2 d . . .
C26 C -0.3419(3) 0.19989(14) 0.28313(11) 0.0345(6) Uani 1.0 2 d . . .
C27 C -0.3462(3) 0.13869(14) 0.17376(12) 0.0350(6) Uani 1.0 2 d . . .
C28 C -0.2468(3) 0.36756(15) 0.07777(12) 0.0392(7) Uani 1.0 2 d . . .
C29 C 0.1961(3) 0.21293(14) 0.47958(11) 0.0336(6) Uani 1.0 2 d . . .
C30 C -0.2678(3) 0.35699(14) 0.18175(11) 0.0338(6) Uani 1.0 2 d . . .
C31 C 0.1371(3) 0.39228(14) 0.17488(11) 0.0328(6) Uani 1.0 2 d . . .
C32 C -0.3562(3) 0.11070(14) 0.12039(12) 0.0372(7) Uani 1.0 2 d . . .
C33 C -0.3190(3) 0.24259(14) 0.23160(11) 0.0329(6) Uani 1.0 2 d . . .
C34 C -0.0482(3) 0.16874(15) 0.35359(11) 0.0341(6) Uani 1.0 2 d . . .
C35 C -0.3657(3) 0.07863(14) 0.32995(12) 0.0357(6) Uani 1.0 2 d . . .
C36 C 0.0306(3) 0.38645(15) 0.33342(11) 0.0389(7) Uani 1.0 2 d . . .
C37 C 0.0697(2) 0.29054(14) 0.13023(11) 0.0312(6) Uani 1.0 2 d . . .
C38 C -0.2254(3) 0.42495(14) 0.18081(12) 0.0356(7) Uani 1.0 2 d . . .
C39 C -0.0603(3) 0.29189(15) 0.39647(11) 0.0368(7) Uani 1.0 2 d . . .
C40 C 0.2698(3) 0.46678(15) 0.11913(12) 0.0410(7) Uani 1.0 2 d . . .
C41 C 0.3037(2) 0.15834(14) 0.32533(11) 0.0334(6) Uani 1.0 2 d . . .
C42 C 0.1374(3) 0.34991(14) 0.12570(11) 0.0333(6) Uani 1.0 2 d . . .
C43 C 0.1906(3) 0.34859(15) 0.48784(11) 0.0381(7) Uani 1.0 2 d . . .
C44 C 0.0393(3) 0.25868(14) 0.08065(10) 0.0319(6) Uani 1.0 2 d . . .
C45 C -0.0333(3) 0.04588(14) 0.30948(11) 0.0351(6) Uani 1.0 2 d . . .
C46 C -0.3249(3) 0.30411(15) 0.33907(11) 0.0367(7) Uani 1.0 2 d . . .
C47 C 0.1585(3) 0.28123(14) 0.51209(11) 0.0353(6) Uani 1.0 2 d . . .
C48 C -0.0424(3) 0.08193(14) 0.15161(11) 0.0346(6) Uani 1.0 2 d . . .
C49 C 0.3399(3) 0.17910(15) 0.20382(11) 0.0361(7) Uani 1.0 2 d . . .
C50 C -0.3730(3) 0.23831(14) 0.07813(11) 0.0339(6) Uani 1.0 2 d . . .
C51 C -0.0376(3) 0.08806(15) 0.35897(11) 0.0357(7) Uani 1.0 2 d . . .
C52 C 0.3114(3) 0.09761(14) 0.29033(11) 0.0348(6) Uani 1.0 2 d . . .
C53 C -0.3785(3) 0.16299(14) 0.07264(11) 0.0355(6) Uani 1.0 2 d . . .
C54 C 0.2005(3) 0.45097(15) 0.16897(12) 0.0404(7) Uani 1.0 2 d . . .
C55 C -0.3522(3) 0.12259(14) 0.27991(11) 0.0350(6) Uani 1.0 2 d . . .
C56 C -0.3559(3) 0.03378(15) 0.11716(13) 0.0432(7) Uani 1.0 2 d . . .
C57 C 0.0741(3) 0.41132(15) 0.28060(12) 0.0382(7) Uani 1.0 2 d . . .
C58 C -0.0827(3) 0.21805(15) 0.40249(11) 0.0368(7) Uani 1.0 2 d . . .
C59 C -0.1574(3) 0.53896(15) 0.12874(12) 0.0415(7) Uani 1.0 2 d . . .
C60 C -0.3443(3) 0.01435(15) 0.21941(12) 0.0388(7) Uani 1.0 2 d . . .
C61 C -0.3325(3) -0.03424(15) 0.26993(13) 0.0425(7) Uani 1.0 2 d . . .
C62 C 0.3931(3) 0.30284(15) 0.21848(12) 0.0378(7) Uani 1.0 2 d . . .
C63 C -0.0309(3) 0.15896(15) 0.03827(11) 0.0374(7) Uani 1.0 2 d . . .
C64 C -0.2944(3) 0.34286(15) 0.28966(11) 0.0358(6) Uani 1.0 2 d . . .
C65 C 0.2571(3) 0.08196(15) 0.41223(11) 0.0360(7) Uani 1.0 2 d . . .
C66 C 0.2662(3) 0.34659(15) 0.43220(11) 0.0370(7) Uani 1.0 2 d . . .
C67 C 0.3308(3) 0.40552(15) 0.41161(12) 0.0386(7) Uani 1.0 2 d . . .
C68 C 0.3111(3) 0.11168(15) 0.22896(11) 0.0375(7) Uani 1.0 2 d . . .
C69 C -0.3453(3) 0.09113(14) 0.22383(12) 0.0353(6) Uani 1.0 2 d . . .
C70 C 0.2947(3) 0.01535(15) 0.37747(12) 0.0367(7) Uani 1.0 2 d . . .
C71 C -0.4241(3) 0.29074(15) 0.03806(11) 0.0388(7) Uani 1.0 2 d . . .
C72 C 0.3212(3) 0.02286(15) 0.31687(11) 0.0359(6) Uani 1.0 2 d . . .
C73 C 0.2723(3) 0.06391(16) 0.19371(12) 0.0403(7) Uani 1.0 2 d . . .
C74 C -0.0211(3) 0.19207(15) -0.01568(11) 0.0389(7) Uani 1.0 2 d . . .
C75 C 0.3779(3) 0.41044(15) 0.35298(12) 0.0378(7) Uani 1.0 2 d . . .
C76 C 0.2114(3) 0.07940(15) 0.47130(11) 0.0368(7) Uani 1.0 2 d . . .
C77 C 0.4387(3) 0.46873(16) 0.33389(13) 0.0431(7) Uani 1.0 2 d . . .
C78 C 0.1788(3) 0.14254(14) 0.50293(11) 0.0374(7) Uani 1.0 2 d . . .
C79 C -0.4375(3) 0.22929(17) 0.44118(12) 0.0420(7) Uani 1.0 2 d . . .
C80 C -0.2073(3) 0.43273(15) 0.07881(12) 0.0406(7) Uani 1.0 2 d . . .
C81 C 0.0027(3) -0.06958(17) 0.36627(13) 0.0490(8) Uani 1.0 2 d . . .
C82 C 0.0858(3) 0.28395(15) 0.56640(11) 0.0407(7) Uani 1.0 2 d . . .
C83 C -0.0147(3) -0.03287(15) 0.31494(12) 0.0425(7) Uani 1.0 2 d . . .
C84 C -0.3956(3) 0.19247(15) 0.38829(11) 0.0372(7) Uani 1.0 2 d . . .
C85 C -0.3416(3) -0.00270(15) 0.32442(12) 0.0400(7) Uani 1.0 2 d . . .
C86 C -0.4046(3) 0.11639(15) 0.38459(12) 0.0387(7) Uani 1.0 2 d . . .
C87 C 0.0408(3) 0.29424(15) 0.02594(11) 0.0366(7) Uani 1.0 2 d . . .
C88 C 0.2800(3) 0.41927(15) 0.07249(12) 0.0423(7) Uani 1.0 2 d . . .
C89 C 0.3427(3) 0.19078(17) 0.14392(12) 0.0436(7) Uani 1.0 2 d . . .
C90 C 0.2162(3) 0.36323(15) 0.07547(11) 0.0379(7) Uani 1.0 2 d . . .
C91 C 0.3831(3) -0.11261(16) 0.31101(13) 0.0474(8) Uani 1.0 2 d . . .
C92 C -0.3172(3) -0.05301(16) 0.37119(13) 0.0447(7) Uani 1.0 2 d . . .
C93 C -0.4616(3) 0.08283(16) 0.43392(12) 0.0432(7) Uani 1.0 2 d . . .
C94 C -0.4671(3) 0.26900(16) -0.00807(12) 0.0408(7) Uani 1.0 2 d . . .
C95 C -0.0459(3) 0.15702(16) -0.06933(12) 0.0436(7) Uani 1.0 2 d . . .
C96 C -0.0171(3) 0.04797(16) 0.41094(12) 0.0410(7) Uani 1.0 2 d . . .
C97 C 0.3524(3) -0.12025(16) 0.37025(13) 0.0483(8) Uani 1.0 2 d . . .
C98 C -0.2960(3) -0.12914(17) 0.36544(14) 0.0517(8) Uani 1.0 2 d . . .
C99 C 0.3366(3) 0.53166(16) 0.11372(13) 0.0477(8) Uani 1.0 2 d . . .
C100 C -0.4585(3) 0.19334(15) -0.01887(12) 0.0390(7) Uani 1.0 2 d . . .
C101 C 0.4006(3) 0.35778(15) 0.25389(12) 0.0397(7) Uani 1.0 2 d . . .
C102 C 0.1356(3) 0.41588(16) 0.51664(12) 0.0457(8) Uani 1.0 2 d . . .
C103 C -0.3082(3) -0.11290(16) 0.26447(14) 0.0483(8) Uani 1.0 2 d . . .
C104 C 0.0130(3) 0.26244(15) -0.02041(11) 0.0397(7) Uani 1.0 2 d . . .
C105 C -0.4865(3) 0.19386(17) 0.48872(12) 0.0453(8) Uani 1.0 2 d . . .
C106 C -0.1838(3) 0.24776(19) 0.49979(12) 0.0496(8) Uani 1.0 2 d . . .
C107 C 0.0377(3) 0.35005(16) 0.59575(12) 0.0424(7) Uani 1.0 2 d . . .
C108 C -0.1297(3) 0.55861(16) 0.18647(12) 0.0478(8) Uani 1.0 2 d . . .
C109 C 0.4602(3) 0.51932(16) 0.37023(13) 0.0445(7) Uani 1.0 2 d . . .
C110 C -0.0981(3) 0.34083(17) 0.44364(12) 0.0456(8) Uani 1.0 2 d . . .
C111 C -0.5015(3) 0.16916(17) -0.07240(12) 0.0466(8) Uani 1.0 2 d . . .
C112 C 0.2701(3) 0.07877(16) 0.13594(12) 0.0452(8) Uani 1.0 2 d . . .
C113 C -0.5000(3) 0.12024(17) 0.48460(13) 0.0476(8) Uani 1.0 2 d . . .
C114 C 0.3591(3) 0.45508(16) 0.44953(13) 0.0483(8) Uani 1.0 2 d . . .
C115 C 0.0037(3) -0.02841(17) 0.41475(13) 0.0470(8) Uani 1.0 2 d . . .
C116 C -0.0392(3) 0.35258(16) 0.65480(12) 0.0472(8) Uani 1.0 2 d . . .
C117 C -0.3485(3) -0.01265(15) 0.16504(13) 0.0440(7) Uani 1.0 2 d . . .
C118 C 0.0630(3) 0.41647(16) 0.56862(13) 0.0494(8) Uani 1.0 2 d . . .
C119 C 0.3096(3) 0.14145(17) 0.11079(13) 0.0467(8) Uani 1.0 2 d . . .
C120 C -0.1488(3) 0.19878(17) 0.45496(11) 0.0437(7) Uani 1.0 2 d . . .
C121 C -0.0447(3) 0.53773(16) 0.08388(13) 0.0479(8) Uani 1.0 2 d . . .
C122 C 0.3690(3) -0.04305(15) 0.28473(12) 0.0433(7) Uani 1.0 2 d . . .
C123 C -0.2922(3) -0.15980(17) 0.31182(14) 0.0531(8) Uani 1.0 2 d . . .
C124 C -0.4173(3) 0.14223(15) 0.02273(11) 0.0387(7) Uani 1.0 2 d . . .
C125 C 0.0298(3) 0.37538(18) 0.69961(13) 0.0567(9) Uani 1.0 2 d . . .
C126 C -0.0914(3) 0.08424(17) -0.05492(13) 0.0559(9) Uani 1.0 2 d . . .
C127 C -0.1574(3) 0.31859(19) 0.49431(12) 0.0512(8) Uani 1.0 2 d . . .
C128 C 0.3101(3) -0.05726(15) 0.40249(12) 0.0427(7) Uani 1.0 2 d . . .
C129 C 0.5292(3) 0.58155(17) 0.34928(14) 0.0535(9) Uani 1.0 2 d . . .
C130 C -0.2576(3) 0.60211(16) 0.11044(14) 0.0540(9) Uani 1.0 2 d . . .
C131 C -0.1555(3) 0.41103(18) 0.65374(14) 0.0592(9) Uani 1.0 2 d . . .
C132 C 0.4223(3) 0.50953(17) 0.42939(14) 0.0505(8) Uani 1.0 2 d . . .
C133 C -0.1402(3) 0.21137(18) -0.09781(14) 0.0630(10) Uani 1.0 2 d . . .
C134 C -0.0711(3) 0.27767(18) 0.67442(14) 0.0632(10) Uani 1.0 2 d . . .
C135 C -0.4358(3) 0.09077(17) -0.09025(14) 0.0630(10) Uani 1.0 2 d . . .
C136 C -0.4773(4) 0.2211(2) -0.12434(14) 0.0692(10) Uani 1.0 2 d . . .
C137 C 0.2940(5) 0.5845(3) 0.0656(2) 0.0396(11) Uani 0.6500 2 d . . .
C138 C 0.5407(4) 0.5940(2) 0.28441(16) 0.0758(11) Uani 1.0 2 d . . .
C139 C 0.0708(3) 0.1384(2) -0.11181(13) 0.0642(10) Uani 1.0 2 d . . .
C140 C 0.2990(5) 0.5825(3) 0.1708(2) 0.0509(13) Uani 0.6500 2 d . . .
C141 C 0.6569(4) 0.5586(3) 0.36600(17) 0.0826(13) Uani 1.0 2 d . . .
C142 C 0.4671(4) 0.6555(2) 0.37798(19) 0.0938(15) Uani 1.0 2 d . . .
C143 C -0.6365(3) 0.1735(3) -0.06016(15) 0.0740(12) Uani 1.0 2 d . . .
C144 C 0.4658(5) 0.5045(3) 0.1066(3) 0.0527(13) Uani 0.6500 2 d . . .
C145 C 0.4394(9) 0.5229(5) 0.0498(4) 0.054(3) Uani 0.3500 2 d . . .
C146 C 0.2601(9) 0.5993(5) 0.1089(5) 0.054(3) Uani 0.3500 2 d . . .
C147 C 0.4271(10) 0.5212(7) 0.1577(5) 0.064(3) Uani 0.3500 2 d . . .
H10A H -0.0649 0.5197 0.1984 0.0574 Uiso 1.0 2 calc R . .
H10B H -0.2015 0.5618 0.2154 0.0574 Uiso 1.0 2 calc R . .
H10C H -0.1048 0.6070 0.1831 0.0574 Uiso 1.0 2 calc R . .
H12A H 0.1029 0.3373 0.7019 0.0680 Uiso 1.0 2 calc R . .
H12B H -0.0206 0.3796 0.7374 0.0680 Uiso 1.0 2 calc R . .
H12C H 0.0513 0.4238 0.6882 0.0680 Uiso 1.0 2 calc R . .
H12D H -0.1664 0.0947 -0.0280 0.0671 Uiso 1.0 2 calc R . .
H12E H -0.0313 0.0479 -0.0372 0.0671 Uiso 1.0 2 calc R . .
H12F H -0.1057 0.0636 -0.0904 0.0671 Uiso 1.0 2 calc R . .
H12G H -0.0621 0.5280 0.0457 0.0575 Uiso 1.0 2 calc R . .
H12H H 0.0207 0.4981 0.0943 0.0575 Uiso 1.0 2 calc R . .
H12I H -0.0209 0.5863 0.0830 0.0575 Uiso 1.0 2 calc R . .
H13A H -0.2020 0.4151 0.6925 0.0711 Uiso 1.0 2 calc R . .
H13B H -0.2026 0.3957 0.6268 0.0711 Uiso 1.0 2 calc R . .
H13C H -0.1363 0.4598 0.6413 0.0711 Uiso 1.0 2 calc R . .
H13D H 0.0026 0.2400 0.6766 0.0758 Uiso 1.0 2 calc R . .
H13E H -0.1163 0.2619 0.6468 0.0758 Uiso 1.0 2 calc R . .
H13F H -0.1200 0.2828 0.7126 0.0758 Uiso 1.0 2 calc R . .
H13G H 0.5869 0.6331 0.2731 0.0910 Uiso 1.0 2 calc R . .
H13H H 0.4607 0.6098 0.2730 0.0910 Uiso 1.0 2 calc R . .
H13I H 0.5819 0.5473 0.2652 0.0910 Uiso 1.0 2 calc R . .
H13J H -0.1114 0.2577 -0.1090 0.0756 Uiso 1.0 2 calc R . .
H13K H -0.2147 0.2230 -0.0706 0.0756 Uiso 1.0 2 calc R . .
H13L H -0.1552 0.1885 -0.1322 0.0756 Uiso 1.0 2 calc R . .
H13M H 0.1313 0.1033 -0.0933 0.0770 Uiso 1.0 2 calc R . .
H13N H 0.1000 0.1845 -0.1231 0.0770 Uiso 1.0 2 calc R . .
H13O H 0.0558 0.1154 -0.1461 0.0770 Uiso 1.0 2 calc R . .
H13P H -0.4501 0.0551 -0.0586 0.0756 Uiso 1.0 2 calc R . .
H13Q H -0.3497 0.0897 -0.0993 0.0756 Uiso 1.0 2 calc R . .
H13R H -0.4653 0.0768 -0.1244 0.0756 Uiso 1.0 2 calc R . .
H13S H -0.3910 0.2197 -0.1332 0.0831 Uiso 1.0 2 calc R . .
H13T H -0.5197 0.2726 -0.1152 0.0831 Uiso 1.0 2 calc R . .
H13U H -0.5057 0.2044 -0.1578 0.0831 Uiso 1.0 2 calc R . .
H13V H -0.3305 0.6047 0.1385 0.0648 Uiso 1.0 2 calc R . .
H13W H -0.2740 0.5916 0.0722 0.0648 Uiso 1.0 2 calc R . .
H13X H -0.2318 0.6501 0.1090 0.0648 Uiso 1.0 2 calc R . .
H14A H 0.7014 0.5983 0.3538 0.0991 Uiso 1.0 2 calc R . .
H14B H 0.6987 0.5119 0.3468 0.0991 Uiso 1.0 2 calc R . .
H14C H 0.6514 0.5510 0.4079 0.0991 Uiso 1.0 2 calc R . .
H14D H 0.3869 0.6714 0.3669 0.1125 Uiso 1.0 2 calc R . .
H14E H 0.5142 0.6938 0.3655 0.1125 Uiso 1.0 2 calc R . .
H14F H 0.4603 0.6487 0.4200 0.1125 Uiso 1.0 2 calc R . .
H14G H -0.6775 0.2251 -0.0508 0.0887 Uiso 1.0 2 calc R . .
H14H H -0.6548 0.1401 -0.0275 0.0887 Uiso 1.0 2 calc R . .
H14I H -0.6641 0.1580 -0.0943 0.0887 Uiso 1.0 2 calc R . .
H24 H -0.0632 -0.0024 0.2078 0.0424 Uiso 1.0 2 calc R . .
H28 H -0.2493 0.3470 0.0417 0.0470 Uiso 1.0 2 calc R . .
H36 H 0.0262 0.4160 0.3662 0.0467 Uiso 1.0 2 calc R . .
H38 H -0.2160 0.4441 0.2164 0.0428 Uiso 1.0 2 calc R . .
H46 H -0.3275 0.3256 0.3754 0.0441 Uiso 1.0 2 calc R . .
H48 H -0.0558 0.0568 0.1195 0.0415 Uiso 1.0 2 calc R . .
H54 H 0.1948 0.4813 0.2014 0.0484 Uiso 1.0 2 calc R . .
H56 H -0.3608 0.0136 0.0813 0.0518 Uiso 1.0 2 calc R . .
H57 H 0.1004 0.4575 0.2774 0.0458 Uiso 1.0 2 calc R . .
H62 H 0.4127 0.3091 0.1780 0.0454 Uiso 1.0 2 calc R . .
H63 H -0.0582 0.1131 0.0430 0.0449 Uiso 1.0 2 calc R . .
H64 H -0.2732 0.3900 0.2924 0.0429 Uiso 1.0 2 calc R . .
H71 H -0.4288 0.3427 0.0433 0.0466 Uiso 1.0 2 calc R . .
H73 H 0.2471 0.0203 0.2104 0.0483 Uiso 1.0 2 calc R . .
H76 H 0.2033 0.0326 0.4893 0.0442 Uiso 1.0 2 calc R . .
H77 H 0.4660 0.4732 0.2938 0.0517 Uiso 1.0 2 calc R . .
H78 H 0.1433 0.1393 0.5420 0.0449 Uiso 1.0 2 calc R . .
H79 H -0.4315 0.2801 0.4438 0.0503 Uiso 1.0 2 calc R . .
H80 H -0.1858 0.4576 0.0434 0.0487 Uiso 1.0 2 calc R . .
H81 H 0.0140 -0.1227 0.3689 0.0588 Uiso 1.0 2 calc R . .
H82 H 0.0691 0.2384 0.5837 0.0488 Uiso 1.0 2 calc R . .
H83 H -0.0142 -0.0613 0.2821 0.0511 Uiso 1.0 2 calc R . .
H87 H 0.0619 0.3420 0.0211 0.0440 Uiso 1.0 2 calc R . .
H88 H 0.3323 0.4261 0.0381 0.0507 Uiso 1.0 2 calc R . .
H89 H 0.3681 0.2339 0.1262 0.0523 Uiso 1.0 2 calc R . .
H90 H 0.2250 0.3325 0.0429 0.0455 Uiso 1.0 2 calc R . .
H91 H 0.4143 -0.1561 0.2884 0.0569 Uiso 1.0 2 calc R . .
H92 H -0.3156 -0.0332 0.4077 0.0536 Uiso 1.0 2 calc R . .
H93 H -0.4734 0.0331 0.4317 0.0519 Uiso 1.0 2 calc R . .
H94 H -0.5036 0.3061 -0.0333 0.0490 Uiso 1.0 2 calc R . .
H96 H -0.0180 0.0753 0.4445 0.0492 Uiso 1.0 2 calc R . .
H97 H 0.3606 -0.1686 0.3882 0.0579 Uiso 1.0 2 calc R . .
H98 H -0.2838 -0.1612 0.3981 0.0620 Uiso 1.0 2 calc R . .
H101 H 0.4291 0.4006 0.2376 0.0477 Uiso 1.0 2 calc R . .
H102 H 0.1494 0.4622 0.4995 0.0548 Uiso 1.0 2 calc R . .
H103 H -0.3028 -0.1338 0.2276 0.0579 Uiso 1.0 2 calc R . .
H104 H 0.0168 0.2882 -0.0566 0.0476 Uiso 1.0 2 calc R . .
H105 H -0.5111 0.2192 0.5243 0.0543 Uiso 1.0 2 calc R . .
H106 H -0.2265 0.2329 0.5349 0.0595 Uiso 1.0 2 calc R . .
H110 H -0.0820 0.3900 0.4400 0.0547 Uiso 1.0 2 calc R . .
H112 H 0.2418 0.0464 0.1133 0.0542 Uiso 1.0 2 calc R . .
H113 H -0.5362 0.0959 0.5172 0.0571 Uiso 1.0 2 calc R . .
H114 H 0.3339 0.4506 0.4898 0.0579 Uiso 1.0 2 calc R . .
H115 H 0.0188 -0.0535 0.4502 0.0564 Uiso 1.0 2 calc R . .
H117 H -0.3463 -0.0646 0.1612 0.0528 Uiso 1.0 2 calc R . .
H118 H 0.0290 0.4630 0.5868 0.0593 Uiso 1.0 2 calc R . .
H119 H 0.3136 0.1500 0.0703 0.0561 Uiso 1.0 2 calc R . .
H120 H -0.1695 0.1508 0.4592 0.0524 Uiso 1.0 2 calc R . .
H122 H 0.3918 -0.0390 0.2442 0.0519 Uiso 1.0 2 calc R . .
H123 H -0.2786 -0.2126 0.3079 0.0638 Uiso 1.0 2 calc R . .
H124 H -0.4151 0.0906 0.0175 0.0464 Uiso 1.0 2 calc R . .
H127 H -0.1805 0.3518 0.5258 0.0615 Uiso 1.0 2 calc R . .
H128 H 0.2905 -0.0626 0.4431 0.0512 Uiso 1.0 2 calc R . .
H132 H 0.4407 0.5413 0.4561 0.0606 Uiso 1.0 2 calc R . .
H148 H 0.2041(16) 0.6018(16) 0.0692(13) 0.013(8) Uiso 0.6500 2 d . . .
H149 H 0.323(4) 0.6325(13) 0.0696(16) 0.058(13) Uiso 0.6500 2 d . . .
H150 H 0.325(4) 0.5596(19) 0.0275(10) 0.064(14) Uiso 0.6500 2 d . . .
H151 H 0.2135(18) 0.6052(19) 0.1759(15) 0.055(13) Uiso 0.6500 2 d . . .
H152 H 0.328(3) 0.5510(16) 0.2045(10) 0.035(11) Uiso 0.6500 2 d . . .
H153 H 0.344(3) 0.6258(16) 0.1655(15) 0.064(13) Uiso 0.6500 2 d . . .
H154 H 0.511(3) 0.5460(16) 0.1056(17) 0.064(14) Uiso 0.6500 2 d . . .
H155 H 0.492(3) 0.4697(18) 0.1391(13) 0.048(12) Uiso 0.6500 2 d . . .
H156 H 0.498(3) 0.4765(19) 0.0693(11) 0.045(12) Uiso 0.6500 2 d . . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C11 1.438(4) yes . .
C1 C22 1.431(4) yes . .
C1 C29 1.403(4) yes . .
C2 C3 1.441(4) yes . .
C2 C15 1.410(4) yes . .
C2 C20 1.423(4) yes . .
C3 C9 1.442(4) yes . .
C3 C37 1.397(4) yes . .
C4 C19 1.451(4) yes . .
C4 C28 1.413(4) yes . .
C4 C30 1.408(4) yes . .
C5 C8 1.437(4) yes . .
C5 C20 1.445(4) yes . .
C5 C34 1.393(4) yes . .
C6 C9 1.404(4) yes . .
C6 C21 1.447(4) yes . .
C6 C48 1.411(4) yes . .
C7 C20 1.407(4) yes . .
C7 C36 1.411(4) yes . .
C7 C39 1.449(4) yes . .
C8 C9 1.426(4) yes . .
C8 C13 1.402(4) yes . .
C10 C23 1.418(4) yes . .
C10 C25 1.411(4) yes . .
C10 C41 1.445(4) yes . .
C11 C23 1.435(4) yes . .
C11 C66 1.391(4) yes . .
C12 C26 1.393(4) yes . .
C12 C46 1.422(4) yes . .
C12 C84 1.451(4) yes . .
C13 C24 1.408(4) yes . .
C13 C45 1.445(4) yes . .
C14 C19 1.394(4) yes . .
C14 C27 1.441(4) yes . .
C14 C33 1.430(4) yes . .
C15 C31 1.440(4) yes . .
C15 C57 1.410(4) yes . .
C16 C23 1.409(4) yes . .
C16 C75 1.452(4) yes . .
C16 C101 1.410(4) yes . .
C17 C38 1.372(4) yes . .
C17 C59 1.524(5) yes . .
C17 C80 1.407(5) yes . .
C18 C30 1.453(4) yes . .
C18 C33 1.416(4) yes . .
C18 C64 1.408(4) yes . .
C19 C50 1.463(4) yes . .
C21 C44 1.424(4) yes . .
C21 C63 1.414(4) yes . .
C22 C41 1.436(4) yes . .
C22 C65 1.409(4) yes . .
C24 C48 1.358(4) yes . .
C25 C49 1.455(4) yes . .
C25 C62 1.408(4) yes . .
C26 C33 1.425(4) yes . .
C26 C55 1.446(4) yes . .
C27 C32 1.405(5) yes . .
C27 C69 1.425(4) yes . .
C28 C80 1.362(5) yes . .
C29 C47 1.446(4) yes . .
C29 C78 1.411(4) yes . .
C30 C38 1.423(4) yes . .
C31 C42 1.420(4) yes . .
C31 C54 1.407(4) yes . .
C32 C53 1.452(4) yes . .
C32 C56 1.408(4) yes . .
C34 C51 1.451(4) yes . .
C34 C58 1.448(4) yes . .
C35 C55 1.395(4) yes . .
C35 C85 1.459(4) yes . .
C35 C86 1.450(4) yes . .
C36 C57 1.357(4) yes . .
C37 C42 1.453(4) yes . .
C37 C44 1.446(4) yes . .
C39 C58 1.420(4) yes . .
C39 C110 1.414(4) yes . .
C40 C54 1.367(4) yes . .
C40 C88 1.405(4) yes . .
C40 C99 1.532(5) yes . .
C41 C52 1.392(4) yes . .
C42 C90 1.418(4) yes . .
C43 C47 1.423(4) yes . .
C43 C66 1.453(4) yes . .
C43 C102 1.411(4) yes . .
C44 C87 1.408(4) yes . .
C45 C51 1.414(4) yes . .
C45 C83 1.409(4) yes . .
C46 C64 1.365(4) yes . .
C47 C82 1.411(4) yes . .
C49 C68 1.417(4) yes . .
C49 C89 1.407(4) yes . .
C50 C53 1.402(4) yes . .
C50 C71 1.410(4) yes . .
C51 C96 1.415(4) yes . .
C52 C68 1.450(4) yes . .
C52 C72 1.459(4) yes . .
C53 C124 1.410(4) yes . .
C55 C69 1.446(4) yes . .
C56 C117 1.374(4) yes . .
C58 C120 1.416(4) yes . .
C59 C108 1.514(5) yes . .
C59 C121 1.540(4) yes . .
C59 C130 1.545(4) yes . .
C60 C61 1.449(4) yes . .
C60 C69 1.407(4) yes . .
C60 C117 1.401(5) yes . .
C61 C85 1.409(5) yes . .
C61 C103 1.411(4) yes . .
C62 C101 1.358(5) yes . .
C63 C74 1.374(4) yes . .
C65 C70 1.449(4) yes . .
C65 C76 1.408(4) yes . .
C66 C67 1.455(4) yes . .
C67 C75 1.406(4) yes . .
C67 C114 1.417(5) yes . .
C68 C73 1.411(5) yes . .
C70 C72 1.414(4) yes . .
C70 C128 1.409(4) yes . .
C71 C94 1.365(5) yes . .
C72 C122 1.416(4) yes . .
C73 C112 1.372(4) yes . .
C74 C95 1.530(5) yes . .
C74 C104 1.414(5) yes . .
C75 C77 1.411(5) yes . .
C76 C78 1.356(4) yes . .
C77 C109 1.371(5) yes . .
C79 C84 1.410(4) yes . .
C79 C105 1.367(4) yes . .
C81 C83 1.369(4) yes . .
C81 C115 1.397(5) yes . .
C82 C107 1.386(4) yes . .
C84 C86 1.421(4) yes . .
C85 C92 1.417(4) yes . .
C86 C93 1.418(4) yes . .
C87 C104 1.367(4) yes . .
C88 C90 1.373(5) yes . .
C89 C119 1.365(5) yes . .
C91 C97 1.388(5) yes . .
C91 C122 1.371(4) yes . .
C92 C98 1.368(5) yes . .
C93 C113 1.367(4) yes . .
C94 C100 1.396(4) yes . .
C95 C126 1.531(5) yes . .
C95 C133 1.521(5) yes . .
C95 C139 1.534(4) yes . .
C96 C115 1.364(5) yes . .
C97 C128 1.367(4) yes . .
C98 C123 1.393(5) yes . .
C99 C137 1.518(6) yes . .
C99 C140 1.620(6) yes . .
C99 C144 1.454(6) yes . .
C99 C145 1.755(9) yes . .
C99 C146 1.368(9) yes . .
C99 C147 1.553(12) yes . .
C100 C111 1.534(5) yes . .
C100 C124 1.382(4) yes . .
C102 C118 1.369(4) yes . .
C103 C123 1.378(5) yes . .
C105 C113 1.394(5) yes . .
C106 C120 1.371(5) yes . .
C106 C127 1.384(5) yes . .
C107 C116 1.524(4) yes . .
C107 C118 1.404(5) yes . .
C109 C129 1.538(5) yes . .
C109 C132 1.404(5) yes . .
C110 C127 1.365(4) yes . .
C111 C135 1.517(4) yes . .
C111 C136 1.534(5) yes . .
C111 C143 1.525(5) yes . .
C112 C119 1.389(5) yes . .
C114 C132 1.375(5) yes . .
C116 C125 1.532(5) yes . .
C116 C131 1.531(4) yes . .
C116 C134 1.520(5) yes . .
C129 C138 1.517(5) yes . .
C129 C141 1.549(5) yes . .
C129 C142 1.524(5) yes . .
C137 C146 1.058(12) yes . .
C140 C146 1.583(12) yes . .
C140 C147 1.652(12) yes . .
C144 C145 1.420(11) yes . .
C144 C147 1.242(12) yes . .
C24 H24 0.950 no . .
C28 H28 0.950 no . .
C36 H36 0.950 no . .
C38 H38 0.950 no . .
C46 H46 0.950 no . .
C48 H48 0.950 no . .
C54 H54 0.950 no . .
C56 H56 0.950 no . .
C57 H57 0.950 no . .
C62 H62 0.950 no . .
C63 H63 0.950 no . .
C64 H64 0.950 no . .
C71 H71 0.950 no . .
C73 H73 0.950 no . .
C76 H76 0.950 no . .
C77 H77 0.950 no . .
C78 H78 0.950 no . .
C79 H79 0.950 no . .
C80 H80 0.950 no . .
C81 H81 0.950 no . .
C82 H82 0.950 no . .
C83 H83 0.950 no . .
C87 H87 0.950 no . .
C88 H88 0.950 no . .
C89 H89 0.950 no . .
C90 H90 0.950 no . .
C91 H91 0.950 no . .
C92 H92 0.950 no . .
C93 H93 0.950 no . .
C94 H94 0.950 no . .
C96 H96 0.950 no . .
C97 H97 0.950 no . .
C98 H98 0.950 no . .
C101 H101 0.950 no . .
C102 H102 0.950 no . .
C103 H103 0.950 no . .
C104 H104 0.950 no . .
C105 H105 0.950 no . .
C106 H106 0.950 no . .
C108 H10A 0.980 no . .
C108 H10B 0.980 no . .
C108 H10C 0.980 no . .
C110 H110 0.950 no . .
C112 H112 0.950 no . .
C113 H113 0.950 no . .
C114 H114 0.950 no . .
C115 H115 0.950 no . .
C117 H117 0.950 no . .
C118 H118 0.950 no . .
C119 H119 0.950 no . .
C120 H120 0.950 no . .
C121 H12G 0.980 no . .
C121 H12H 0.980 no . .
C121 H12I 0.980 no . .
C122 H122 0.950 no . .
C123 H123 0.950 no . .
C124 H124 0.950 no . .
C125 H12A 0.980 no . .
C125 H12B 0.980 no . .
C125 H12C 0.980 no . .
C126 H12D 0.980 no . .
C126 H12E 0.980 no . .
C126 H12F 0.980 no . .
C127 H127 0.950 no . .
C128 H128 0.950 no . .
C130 H13V 0.980 no . .
C130 H13W 0.980 no . .
C130 H13X 0.980 no . .
C131 H13A 0.980 no . .
C131 H13B 0.980 no . .
C131 H13C 0.980 no . .
C132 H132 0.950 no . .
C133 H13J 0.980 no . .
C133 H13K 0.980 no . .
C133 H13L 0.980 no . .
C134 H13D 0.980 no . .
C134 H13E 0.980 no . .
C134 H13F 0.980 no . .
C135 H13P 0.980 no . .
C135 H13Q 0.980 no . .
C135 H13R 0.980 no . .
C136 H13S 0.980 no . .
C136 H13T 0.980 no . .
C136 H13U 0.980 no . .
C137 H148 1.010(18) no . .
C137 H149 1.01(3) no . .
C137 H150 1.00(3) no . .
C138 H13G 0.980 no . .
C138 H13H 0.980 no . .
C138 H13I 0.980 no . .
C139 H13M 0.980 no . .
C139 H13N 0.980 no . .
C139 H13O 0.980 no . .
C140 H151 0.98(2) no . .
C140 H152 1.01(3) no . .
C140 H153 1.02(4) no . .
C141 H14A 0.980 no . .
C141 H14B 0.980 no . .
C141 H14C 0.980 no . .
C142 H14D 0.980 no . .
C142 H14E 0.980 no . .
C142 H14F 0.980 no . .
C143 H14G 0.980 no . .
C143 H14H 0.980 no . .
C143 H14I 0.980 no . .
C144 H154 1.00(4) no . .
C144 H155 1.01(3) no . .
C144 H156 1.02(3) no . .
C145 H156 1.09(4) no . .
C146 H148 1.20(3) no . .
C146 H149 1.29(4) no . .
C147 H155 1.13(3) no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C11 C1 C22 119.6(3) yes . . .
C11 C1 C29 120.5(3) yes . . .
C22 C1 C29 119.8(3) yes . . .
C3 C2 C15 119.7(3) yes . . .
C3 C2 C20 120.4(3) yes . . .
C15 C2 C20 119.9(3) yes . . .
C2 C3 C9 118.9(2) yes . . .
C2 C3 C37 120.9(3) yes . . .
C9 C3 C37 120.2(3) yes . . .
C19 C4 C28 121.7(3) yes . . .
C19 C4 C30 120.1(3) yes . . .
C28 C4 C30 117.9(3) yes . . .
C8 C5 C20 118.9(3) yes . . .
C8 C5 C34 120.9(3) yes . . .
C20 C5 C34 120.2(3) yes . . .
C9 C6 C21 119.7(3) yes . . .
C9 C6 C48 118.0(3) yes . . .
C21 C6 C48 122.3(3) yes . . .
C20 C7 C36 118.1(3) yes . . .
C20 C7 C39 119.4(3) yes . . .
C36 C7 C39 122.5(3) yes . . .
C5 C8 C9 120.5(3) yes . . .
C5 C8 C13 119.5(3) yes . . .
C9 C8 C13 120.0(3) yes . . .
C3 C9 C6 120.0(3) yes . . .
C3 C9 C8 119.8(3) yes . . .
C6 C9 C8 120.0(3) yes . . .
C23 C10 C25 120.2(3) yes . . .
C23 C10 C41 120.4(3) yes . . .
C25 C10 C41 119.3(3) yes . . .
C1 C11 C23 119.7(3) yes . . .
C1 C11 C66 120.1(3) yes . . .
C23 C11 C66 120.3(3) yes . . .
C26 C12 C46 118.6(3) yes . . .
C26 C12 C84 119.3(3) yes . . .
C46 C12 C84 122.1(3) yes . . .
C8 C13 C24 118.3(3) yes . . .
C8 C13 C45 119.3(3) yes . . .
C24 C13 C45 122.4(3) yes . . .
C19 C14 C27 120.1(3) yes . . .
C19 C14 C33 120.1(3) yes . . .
C27 C14 C33 119.8(3) yes . . .
C2 C15 C31 119.3(3) yes . . .
C2 C15 C57 118.2(3) yes . . .
C31 C15 C57 122.3(3) yes . . .
C23 C16 C75 119.1(3) yes . . .
C23 C16 C101 117.8(3) yes . . .
C75 C16 C101 123.0(3) yes . . .
C38 C17 C59 124.3(3) yes . . .
C38 C17 C80 117.0(3) yes . . .
C59 C17 C80 118.7(3) yes . . .
C30 C18 C33 119.3(3) yes . . .
C30 C18 C64 122.6(3) yes . . .
C33 C18 C64 118.1(3) yes . . .
C4 C19 C14 119.1(3) yes . . .
C4 C19 C50 122.8(3) yes . . .
C14 C19 C50 118.1(3) yes . . .
C2 C20 C5 119.9(3) yes . . .
C2 C20 C7 120.3(3) yes . . .
C5 C20 C7 119.7(3) yes . . .
C6 C21 C44 119.4(3) yes . . .
C6 C21 C63 121.3(3) yes . . .
C44 C21 C63 119.3(3) yes . . .
C1 C22 C41 119.9(3) yes . . .
C1 C22 C65 119.9(3) yes . . .
C41 C22 C65 120.1(3) yes . . .
C10 C23 C11 119.6(3) yes . . .
C10 C23 C16 120.2(3) yes . . .
C11 C23 C16 120.1(3) yes . . .
C13 C24 C48 121.4(3) yes . . .
C10 C25 C49 119.0(3) yes . . .
C10 C25 C62 118.2(3) yes . . .
C49 C25 C62 122.7(3) yes . . .
C12 C26 C33 120.2(3) yes . . .
C12 C26 C55 119.7(3) yes . . .
C33 C26 C55 120.1(3) yes . . .
C14 C27 C32 119.9(3) yes . . .
C14 C27 C69 119.8(3) yes . . .
C32 C27 C69 120.2(3) yes . . .
C4 C28 C80 121.6(3) yes . . .
C1 C29 C47 118.9(3) yes . . .
C1 C29 C78 118.2(3) yes . . .
C47 C29 C78 122.8(3) yes . . .
C4 C30 C18 119.2(3) yes . . .
C4 C30 C38 118.3(3) yes . . .
C18 C30 C38 122.5(3) yes . . .
C15 C31 C42 119.4(3) yes . . .
C15 C31 C54 121.4(3) yes . . .
C42 C31 C54 119.0(3) yes . . .
C27 C32 C53 118.9(3) yes . . .
C27 C32 C56 118.2(3) yes . . .
C53 C32 C56 122.5(3) yes . . .
C14 C33 C18 120.2(3) yes . . .
C14 C33 C26 119.8(3) yes . . .
C18 C33 C26 119.9(3) yes . . .
C5 C34 C51 118.0(3) yes . . .
C5 C34 C58 119.0(3) yes . . .
C51 C34 C58 123.1(3) yes . . .
C55 C35 C85 118.3(3) yes . . .
C55 C35 C86 118.1(3) yes . . .
C85 C35 C86 123.6(3) yes . . .
C7 C36 C57 121.7(3) yes . . .
C3 C37 C42 117.7(3) yes . . .
C3 C37 C44 119.2(3) yes . . .
C42 C37 C44 123.1(3) yes . . .
C17 C38 C30 123.1(3) yes . . .
C7 C39 C58 119.5(3) yes . . .
C7 C39 C110 121.1(3) yes . . .
C58 C39 C110 119.2(3) yes . . .
C54 C40 C88 116.8(3) yes . . .
C54 C40 C99 122.5(3) yes . . .
C88 C40 C99 120.6(3) yes . . .
C10 C41 C22 118.8(3) yes . . .
C10 C41 C52 121.0(3) yes . . .
C22 C41 C52 120.2(3) yes . . .
C31 C42 C37 120.1(3) yes . . .
C31 C42 C90 116.5(3) yes . . .
C37 C42 C90 123.0(3) yes . . .
C47 C43 C66 119.3(3) yes . . .
C47 C43 C102 117.3(3) yes . . .
C66 C43 C102 123.0(3) yes . . .
C21 C44 C37 119.6(3) yes . . .
C21 C44 C87 116.7(3) yes . . .
C37 C44 C87 123.5(3) yes . . .
C13 C45 C51 119.5(3) yes . . .
C13 C45 C83 121.5(3) yes . . .
C51 C45 C83 118.8(3) yes . . .
C12 C46 C64 120.8(3) yes . . .
C29 C47 C43 119.5(3) yes . . .
C29 C47 C82 121.7(3) yes . . .
C43 C47 C82 118.7(3) yes . . .
C6 C48 C24 121.8(3) yes . . .
C25 C49 C68 119.6(3) yes . . .
C25 C49 C89 121.5(3) yes . . .
C68 C49 C89 118.7(3) yes . . .
C19 C50 C53 119.5(3) yes . . .
C19 C50 C71 122.4(3) yes . . .
C53 C50 C71 117.7(3) yes . . .
C34 C51 C45 119.7(3) yes . . .
C34 C51 C96 122.4(3) yes . . .
C45 C51 C96 117.5(3) yes . . .
C41 C52 C68 118.2(3) yes . . .
C41 C52 C72 118.6(3) yes . . .
C68 C52 C72 123.2(3) yes . . .
C32 C53 C50 119.5(3) yes . . .
C32 C53 C124 122.0(3) yes . . .
C50 C53 C124 118.3(3) yes . . .
C31 C54 C40 123.7(3) yes . . .
C26 C55 C35 120.6(3) yes . . .
C26 C55 C69 118.8(3) yes . . .
C35 C55 C69 120.6(3) yes . . .
C32 C56 C117 121.2(3) yes . . .
C15 C57 C36 121.7(3) yes . . .
C34 C58 C39 119.4(3) yes . . .
C34 C58 C120 122.9(3) yes . . .
C39 C58 C120 117.5(3) yes . . .
C17 C59 C108 112.3(3) yes . . .
C17 C59 C121 110.9(3) yes . . .
C17 C59 C130 109.5(3) yes . . .
C108 C59 C121 108.1(3) yes . . .
C108 C59 C130 108.3(3) yes . . .
C121 C59 C130 107.5(3) yes . . .
C61 C60 C69 119.3(3) yes . . .
C61 C60 C117 122.6(3) yes . . .
C69 C60 C117 118.0(3) yes . . .
C60 C61 C85 119.7(3) yes . . .
C60 C61 C103 120.3(3) yes . . .
C85 C61 C103 120.0(3) yes . . .
C25 C62 C101 121.3(3) yes . . .
C21 C63 C74 123.0(3) yes . . .
C18 C64 C46 121.8(3) yes . . .
C22 C65 C70 119.0(3) yes . . .
C22 C65 C76 118.5(3) yes . . .
C70 C65 C76 122.6(3) yes . . .
C11 C66 C43 118.8(3) yes . . .
C11 C66 C67 118.2(3) yes . . .
C43 C66 C67 122.9(3) yes . . .
C66 C67 C75 120.2(3) yes . . .
C66 C67 C114 122.3(3) yes . . .
C75 C67 C114 117.1(3) yes . . .
C49 C68 C52 119.5(3) yes . . .
C49 C68 C73 117.9(3) yes . . .
C52 C68 C73 122.4(3) yes . . .
C27 C69 C55 119.9(3) yes . . .
C27 C69 C60 120.3(3) yes . . .
C55 C69 C60 119.7(3) yes . . .
C65 C70 C72 119.5(3) yes . . .
C65 C70 C128 121.8(3) yes . . .
C72 C70 C128 118.6(3) yes . . .
C50 C71 C94 121.8(3) yes . . .
C52 C72 C70 119.5(3) yes . . .
C52 C72 C122 122.1(3) yes . . .
C70 C72 C122 118.0(3) yes . . .
C68 C73 C112 121.8(3) yes . . .
C63 C74 C95 123.5(3) yes . . .
C63 C74 C104 116.8(3) yes . . .
C95 C74 C104 119.7(3) yes . . .
C16 C75 C67 119.0(3) yes . . .
C16 C75 C77 121.7(3) yes . . .
C67 C75 C77 119.2(3) yes . . .
C65 C76 C78 121.2(3) yes . . .
C75 C77 C109 123.3(3) yes . . .
C29 C78 C76 122.0(3) yes . . .
C84 C79 C105 121.8(3) yes . . .
C17 C80 C28 121.7(3) yes . . .
C83 C81 C115 119.5(3) yes . . .
C47 C82 C107 123.1(3) yes . . .
C45 C83 C81 121.9(3) yes . . .
C12 C84 C79 121.5(3) yes . . .
C12 C84 C86 119.5(3) yes . . .
C79 C84 C86 118.8(3) yes . . .
C35 C85 C61 119.9(3) yes . . .
C35 C85 C92 122.8(3) yes . . .
C61 C85 C92 117.1(3) yes . . .
C35 C86 C84 119.4(3) yes . . .
C35 C86 C93 122.8(3) yes . . .
C84 C86 C93 117.6(3) yes . . .
C44 C87 C104 122.3(3) yes . . .
C40 C88 C90 121.5(3) yes . . .
C49 C89 C119 121.3(3) yes . . .
C42 C90 C88 121.9(3) yes . . .
C97 C91 C122 120.7(3) yes . . .
C85 C92 C98 122.1(3) yes . . .
C86 C93 C113 121.7(3) yes . . .
C71 C94 C100 121.3(3) yes . . .
C74 C95 C126 112.1(3) yes . . .
C74 C95 C133 110.1(3) yes . . .
C74 C95 C139 109.1(3) yes . . .
C126 C95 C133 108.0(3) yes . . .
C126 C95 C139 107.8(3) yes . . .
C133 C95 C139 109.7(3) yes . . .
C51 C96 C115 122.5(3) yes . . .
C91 C97 C128 119.1(3) yes . . .
C92 C98 C123 120.2(3) yes . . .
C40 C99 C137 108.6(4) yes . . .
C40 C99 C140 110.7(3) yes . . .
C40 C99 C144 111.5(3) yes . . .
C40 C99 C145 109.5(4) yes . . .
C40 C99 C146 111.4(5) yes . . .
C40 C99 C147 110.6(5) yes . . .
C137 C99 C140 104.2(3) yes . . .
C137 C99 C144 113.8(4) yes . . .
C137 C99 C145 66.6(4) yes . . .
C137 C99 C146 42.6(5) yes . . .
C137 C99 C147 140.8(6) yes . . .
C140 C99 C144 107.8(4) yes . . .
C140 C99 C145 139.6(5) yes . . .
C140 C99 C146 63.3(5) yes . . .
C140 C99 C147 62.7(5) yes . . .
C144 C99 C145 51.5(4) yes . . .
C144 C99 C146 136.3(6) yes . . .
C144 C99 C147 48.7(5) yes . . .
C145 C99 C146 105.6(6) yes . . .
C145 C99 C147 98.6(6) yes . . .
C146 C99 C147 119.9(7) yes . . .
C94 C100 C111 121.1(3) yes . . .
C94 C100 C124 116.8(3) yes . . .
C111 C100 C124 122.0(3) yes . . .
C16 C101 C62 122.1(3) yes . . .
C43 C102 C118 122.0(3) yes . . .
C61 C103 C123 120.9(3) yes . . .
C74 C104 C87 121.5(3) yes . . .
C79 C105 C113 119.5(3) yes . . .
C120 C106 C127 120.5(3) yes . . .
C82 C107 C116 122.9(3) yes . . .
C82 C107 C118 116.9(3) yes . . .
C116 C107 C118 120.2(3) yes . . .
C77 C109 C129 123.0(3) yes . . .
C77 C109 C132 116.8(3) yes . . .
C129 C109 C132 120.1(3) yes . . .
C39 C110 C127 121.1(3) yes . . .
C100 C111 C135 111.3(3) yes . . .
C100 C111 C136 111.3(3) yes . . .
C100 C111 C143 109.4(3) yes . . .
C135 C111 C136 106.4(3) yes . . .
C135 C111 C143 110.8(3) yes . . .
C136 C111 C143 107.5(3) yes . . .
C73 C112 C119 119.5(3) yes . . .
C93 C113 C105 120.4(3) yes . . .
C67 C114 C132 121.5(3) yes . . .
C81 C115 C96 119.6(3) yes . . .
C107 C116 C125 108.9(3) yes . . .
C107 C116 C131 109.7(3) yes . . .
C107 C116 C134 113.3(3) yes . . .
C125 C116 C131 108.7(3) yes . . .
C125 C116 C134 107.6(3) yes . . .
C131 C116 C134 108.5(3) yes . . .
C56 C117 C60 121.9(3) yes . . .
C102 C118 C107 121.7(3) yes . . .
C89 C119 C112 120.4(3) yes . . .
C58 C120 C106 121.5(3) yes . . .
C72 C122 C91 121.2(3) yes . . .
C98 C123 C103 119.5(3) yes . . .
C53 C124 C100 123.2(3) yes . . .
C106 C127 C110 120.1(3) yes . . .
C70 C128 C97 122.2(3) yes . . .
C109 C129 C138 112.6(3) yes . . .
C109 C129 C141 108.4(3) yes . . .
C109 C129 C142 110.6(3) yes . . .
C138 C129 C141 108.2(3) yes . . .
C138 C129 C142 108.3(3) yes . . .
C141 C129 C142 108.6(4) yes . . .
C109 C132 C114 121.6(4) yes . . .
C99 C137 C146 61.1(6) yes . . .
C99 C140 C146 50.6(4) yes . . .
C99 C140 C147 56.7(5) yes . . .
C146 C140 C147 102.9(6) yes . . .
C99 C144 C145 75.3(5) yes . . .
C99 C144 C147 69.8(6) yes . . .
C145 C144 C147 141.2(7) yes . . .
C99 C145 C144 53.3(4) yes . . .
C99 C146 C137 76.2(6) yes . . .
C99 C146 C140 66.1(5) yes . . .
C137 C146 C140 138.6(8) yes . . .
C99 C147 C140 60.6(5) yes . . .
C99 C147 C144 61.5(6) yes . . .
C140 C147 C144 117.6(8) yes . . .
C13 C24 H24 119.315 no . . .
C48 C24 H24 119.330 no . . .
C4 C28 H28 119.204 no . . .
C80 C28 H28 119.205 no . . .
C7 C36 H36 119.173 no . . .
C57 C36 H36 119.166 no . . .
C17 C38 H38 118.443 no . . .
C30 C38 H38 118.445 no . . .
C12 C46 H46 119.581 no . . .
C64 C46 H46 119.574 no . . .
C6 C48 H48 119.110 no . . .
C24 C48 H48 119.114 no . . .
C31 C54 H54 118.164 no . . .
C40 C54 H54 118.160 no . . .
C32 C56 H56 119.415 no . . .
C117 C56 H56 119.430 no . . .
C15 C57 H57 119.180 no . . .
C36 C57 H57 119.168 no . . .
C25 C62 H62 119.366 no . . .
C101 C62 H62 119.351 no . . .
C21 C63 H63 118.492 no . . .
C74 C63 H63 118.500 no . . .
C18 C64 H64 119.099 no . . .
C46 C64 H64 119.107 no . . .
C50 C71 H71 119.092 no . . .
C94 C71 H71 119.085 no . . .
C68 C73 H73 119.117 no . . .
C112 C73 H73 119.118 no . . .
C65 C76 H76 119.404 no . . .
C78 C76 H76 119.386 no . . .
C75 C77 H77 118.344 no . . .
C109 C77 H77 118.325 no . . .
C29 C78 H78 118.990 no . . .
C76 C78 H78 118.998 no . . .
C84 C79 H79 119.074 no . . .
C105 C79 H79 119.087 no . . .
C17 C80 H80 119.134 no . . .
C28 C80 H80 119.152 no . . .
C83 C81 H81 120.232 no . . .
C115 C81 H81 120.221 no . . .
C47 C82 H82 118.465 no . . .
C107 C82 H82 118.453 no . . .
C45 C83 H83 119.040 no . . .
C81 C83 H83 119.041 no . . .
C44 C87 H87 118.827 no . . .
C104 C87 H87 118.830 no . . .
C40 C88 H88 119.244 no . . .
C90 C88 H88 119.255 no . . .
C49 C89 H89 119.330 no . . .
C119 C89 H89 119.358 no . . .
C42 C90 H90 119.061 no . . .
C88 C90 H90 119.049 no . . .
C97 C91 H91 119.618 no . . .
C122 C91 H91 119.636 no . . .
C85 C92 H92 118.952 no . . .
C98 C92 H92 118.952 no . . .
C86 C93 H93 119.167 no . . .
C113 C93 H93 119.163 no . . .
C71 C94 H94 119.329 no . . .
C100 C94 H94 119.349 no . . .
C51 C96 H96 118.737 no . . .
C115 C96 H96 118.743 no . . .
C91 C97 H97 120.448 no . . .
C128 C97 H97 120.433 no . . .
C92 C98 H98 119.895 no . . .
C123 C98 H98 119.887 no . . .
C16 C101 H101 118.933 no . . .
C62 C101 H101 118.959 no . . .
C43 C102 H102 119.017 no . . .
C118 C102 H102 119.012 no . . .
C61 C103 H103 119.538 no . . .
C123 C103 H103 119.540 no . . .
C74 C104 H104 119.227 no . . .
C87 C104 H104 119.239 no . . .
C79 C105 H105 120.263 no . . .
C113 C105 H105 120.254 no . . .
C120 C106 H106 119.763 no . . .
C127 C106 H106 119.736 no . . .
C59 C108 H10A 109.468 no . . .
C59 C108 H10B 109.466 no . . .
C59 C108 H10C 109.473 no . . .
H10A C108 H10B 109.473 no . . .
H10A C108 H10C 109.477 no . . .
H10B C108 H10C 109.471 no . . .
C39 C110 H110 119.454 no . . .
C127 C110 H110 119.459 no . . .
C73 C112 H112 120.228 no . . .
C119 C112 H112 120.227 no . . .
C93 C113 H113 119.788 no . . .
C105 C113 H113 119.787 no . . .
C67 C114 H114 119.222 no . . .
C132 C114 H114 119.231 no . . .
C81 C115 H115 120.177 no . . .
C96 C115 H115 120.195 no . . .
C56 C117 H117 119.033 no . . .
C60 C117 H117 119.057 no . . .
C102 C118 H118 119.155 no . . .
C107 C118 H118 119.149 no . . .
C89 C119 H119 119.826 no . . .
C112 C119 H119 119.823 no . . .
C58 C120 H120 119.263 no . . .
C106 C120 H120 119.253 no . . .
C59 C121 H12G 109.464 no . . .
C59 C121 H12H 109.475 no . . .
C59 C121 H12I 109.479 no . . .
H12G C121 H12H 109.475 no . . .
H12G C121 H12I 109.464 no . . .
H12H C121 H12I 109.470 no . . .
C72 C122 H122 119.403 no . . .
C91 C122 H122 119.394 no . . .
C98 C123 H123 120.249 no . . .
C103 C123 H123 120.255 no . . .
C53 C124 H124 118.418 no . . .
C100 C124 H124 118.406 no . . .
C116 C125 H12A 109.469 no . . .
C116 C125 H12B 109.471 no . . .
C116 C125 H12C 109.475 no . . .
H12A C125 H12B 109.469 no . . .
H12A C125 H12C 109.473 no . . .
H12B C125 H12C 109.470 no . . .
C95 C126 H12D 109.473 no . . .
C95 C126 H12E 109.471 no . . .
C95 C126 H12F 109.478 no . . .
H12D C126 H12E 109.460 no . . .
H12D C126 H12F 109.466 no . . .
H12E C126 H12F 109.479 no . . .
C106 C127 H127 119.960 no . . .
C110 C127 H127 119.945 no . . .
C70 C128 H128 118.919 no . . .
C97 C128 H128 118.921 no . . .
C59 C130 H13V 109.476 no . . .
C59 C130 H13W 109.466 no . . .
C59 C130 H13X 109.476 no . . .
H13V C130 H13W 109.472 no . . .
H13V C130 H13X 109.472 no . . .
H13W C130 H13X 109.465 no . . .
C116 C131 H13A 109.476 no . . .
C116 C131 H13B 109.467 no . . .
C116 C131 H13C 109.467 no . . .
H13A C131 H13B 109.472 no . . .
H13A C131 H13C 109.473 no . . .
H13B C131 H13C 109.474 no . . .
C109 C132 H132 119.223 no . . .
C114 C132 H132 119.221 no . . .
C95 C133 H13J 109.467 no . . .
C95 C133 H13K 109.477 no . . .
C95 C133 H13L 109.470 no . . .
H13J C133 H13K 109.465 no . . .
H13J C133 H13L 109.468 no . . .
H13K C133 H13L 109.481 no . . .
C116 C134 H13D 109.471 no . . .
C116 C134 H13E 109.474 no . . .
C116 C134 H13F 109.469 no . . .
H13D C134 H13E 109.468 no . . .
H13D C134 H13F 109.472 no . . .
H13E C134 H13F 109.474 no . . .
C111 C135 H13P 109.471 no . . .
C111 C135 H13Q 109.475 no . . .
C111 C135 H13R 109.477 no . . .
H13P C135 H13Q 109.466 no . . .
H13P C135 H13R 109.471 no . . .
H13Q C135 H13R 109.468 no . . .
C111 C136 H13S 109.467 no . . .
C111 C136 H13T 109.470 no . . .
C111 C136 H13U 109.473 no . . .
H13S C136 H13T 109.467 no . . .
H13S C136 H13U 109.476 no . . .
H13T C136 H13U 109.475 no . . .
C99 C137 H148 114.4(17) no . . .
C99 C137 H149 107(2) no . . .
C99 C137 H150 109.2(18) no . . .
C146 C137 H148 71.2(18) no . . .
C146 C137 H149 77(2) no . . .
C146 C137 H150 168(2) no . . .
H148 C137 H149 103(3) no . . .
H148 C137 H150 110(3) no . . .
H149 C137 H150 114(3) no . . .
C129 C138 H13G 109.464 no . . .
C129 C138 H13H 109.475 no . . .
C129 C138 H13I 109.470 no . . .
H13G C138 H13H 109.478 no . . .
H13G C138 H13I 109.469 no . . .
H13H C138 H13I 109.472 no . . .
C95 C139 H13M 109.477 no . . .
C95 C139 H13N 109.464 no . . .
C95 C139 H13O 109.479 no . . .
H13M C139 H13N 109.466 no . . .
H13M C139 H13O 109.469 no . . .
H13N C139 H13O 109.474 no . . .
C99 C140 H151 111(3) no . . .
C99 C140 H152 108.2(15) no . . .
C99 C140 H153 108.6(19) no . . .
C146 C140 H151 72(2) no . . .
C146 C140 H152 157.1(17) no . . .
C146 C140 H153 90(2) no . . .
C147 C140 H151 162(3) no . . .
C147 C140 H152 62.9(16) no . . .
C147 C140 H153 90.5(18) no . . .
H151 C140 H152 115(3) no . . .
H151 C140 H153 107(3) no . . .
H152 C140 H153 107(3) no . . .
C129 C141 H14A 109.478 no . . .
C129 C141 H14B 109.465 no . . .
C129 C141 H14C 109.467 no . . .
H14A C141 H14B 109.480 no . . .
H14A C141 H14C 109.475 no . . .
H14B C141 H14C 109.463 no . . .
C129 C142 H14D 109.474 no . . .
C129 C142 H14E 109.468 no . . .
C129 C142 H14F 109.457 no . . .
H14D C142 H14E 109.480 no . . .
H14D C142 H14F 109.478 no . . .
H14E C142 H14F 109.472 no . . .
C111 C143 H14G 109.464 no . . .
C111 C143 H14H 109.465 no . . .
C111 C143 H14I 109.483 no . . .
H14G C143 H14H 109.471 no . . .
H14G C143 H14I 109.469 no . . .
H14H C143 H14I 109.475 no . . .
C99 C144 H154 112.7(17) no . . .
C99 C144 H155 112.6(19) no . . .
C99 C144 H156 113(2) no . . .
C145 C144 H154 92(3) no . . .
C145 C144 H155 155(2) no . . .
C145 C144 H156 50.0(18) no . . .
C147 C144 H154 87(3) no . . .
C147 C144 H155 59.3(18) no . . .
C147 C144 H156 164(2) no . . .
H154 C144 H155 106(3) no . . .
H154 C144 H156 106(3) no . . .
H155 C144 H156 107(3) no . . .
C99 C145 H156 90.2(15) no . . .
C144 C145 H156 45.4(15) no . . .
C99 C146 H148 112.6(14) no . . .
C99 C146 H149 101.0(14) no . . .
C137 C146 H148 52.5(12) no . . .
C137 C146 H149 50.0(15) no . . .
C140 C146 H148 160.7(15) no . . .
C140 C146 H149 120.4(19) no . . .
H148 C146 H149 79(3) no . . .
C99 C147 H155 99.2(19) no . . .
C140 C147 H155 158(3) no . . .
C144 C147 H155 50.0(16) no . . .
C137 H148 C146 56.3(13) no . . .
C137 H149 C146 53.0(16) no . . .
C144 H155 C147 71(2) no . . .
C144 H156 C145 85(3) no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C11 C1 C22 C41 -13.5(4) no . . . .
C11 C1 C22 C65 169.2(2) no . . . .
C22 C1 C11 C23 5.4(4) no . . . .
C22 C1 C11 C66 -174.5(2) no . . . .
C11 C1 C29 C47 11.0(4) no . . . .
C11 C1 C29 C78 -172.1(2) no . . . .
C29 C1 C11 C23 -178.1(2) no . . . .
C29 C1 C11 C66 2.1(4) no . . . .
C22 C1 C29 C47 -172.4(2) no . . . .
C22 C1 C29 C78 4.4(4) no . . . .
C29 C1 C22 C41 169.9(2) no . . . .
C29 C1 C22 C65 -7.4(4) no . . . .
C3 C2 C15 C31 -11.3(4) no . . . .
C3 C2 C15 C57 173.83(19) no . . . .
C15 C2 C3 C9 178.10(19) no . . . .
C15 C2 C3 C37 -0.1(4) no . . . .
C3 C2 C20 C5 11.8(4) no . . . .
C3 C2 C20 C7 -171.74(19) no . . . .
C20 C2 C3 C9 -4.2(4) no . . . .
C20 C2 C3 C37 177.61(19) no . . . .
C15 C2 C20 C5 -170.5(2) no . . . .
C15 C2 C20 C7 5.9(4) no . . . .
C20 C2 C15 C31 170.98(19) no . . . .
C20 C2 C15 C57 -3.9(4) no . . . .
C2 C3 C9 C6 176.11(19) no . . . .
C2 C3 C9 C8 -7.9(3) no . . . .
C2 C3 C37 C42 14.7(3) no . . . .
C2 C3 C37 C44 -166.73(19) no . . . .
C9 C3 C37 C42 -163.47(19) no . . . .
C9 C3 C37 C44 15.1(3) no . . . .
C37 C3 C9 C6 -5.7(4) no . . . .
C37 C3 C9 C8 170.26(19) no . . . .
C19 C4 C28 C80 179.2(2) no . . . .
C28 C4 C19 C14 161.2(2) no . . . .
C28 C4 C19 C50 -20.3(4) no . . . .
C19 C4 C30 C18 0.7(4) no . . . .
C19 C4 C30 C38 -179.71(19) no . . . .
C30 C4 C19 C14 -12.9(4) no . . . .
C30 C4 C19 C50 165.61(19) no . . . .
C28 C4 C30 C18 -173.57(19) no . . . .
C28 C4 C30 C38 6.0(4) no . . . .
C30 C4 C28 C80 -6.6(4) no . . . .
C8 C5 C20 C2 -7.3(4) no . . . .
C8 C5 C20 C7 176.28(19) no . . . .
C20 C5 C8 C9 -4.9(4) no . . . .
C20 C5 C8 C13 176.24(19) no . . . .
C8 C5 C34 C51 17.2(4) no . . . .
C8 C5 C34 C58 -163.2(2) no . . . .
C34 C5 C8 C9 175.3(2) no . . . .
C34 C5 C8 C13 -3.6(4) no . . . .
C20 C5 C34 C51 -162.6(2) no . . . .
C20 C5 C34 C58 16.9(4) no . . . .
C34 C5 C20 C2 172.6(2) no . . . .
C34 C5 C20 C7 -3.9(4) no . . . .
C9 C6 C21 C44 8.0(4) no . . . .
C9 C6 C21 C63 -171.02(19) no . . . .
C21 C6 C9 C3 -6.0(4) no . . . .
C21 C6 C9 C8 178.08(19) no . . . .
C9 C6 C48 C24 -3.4(4) no . . . .
C48 C6 C9 C3 174.12(19) no . . . .
C48 C6 C9 C8 -1.8(4) no . . . .
C21 C6 C48 C24 176.7(2) no . . . .
C48 C6 C21 C44 -172.1(2) no . . . .
C48 C6 C21 C63 8.9(4) no . . . .
C20 C7 C36 C57 1.2(4) no . . . .
C36 C7 C20 C2 -4.5(4) no . . . .
C36 C7 C20 C5 171.9(2) no . . . .
C20 C7 C39 C58 10.2(4) no . . . .
C20 C7 C39 C110 -164.6(2) no . . . .
C39 C7 C20 C2 173.8(2) no . . . .
C39 C7 C20 C5 -9.8(4) no . . . .
C36 C7 C39 C58 -171.6(3) no . . . .
C36 C7 C39 C110 13.7(4) no . . . .
C39 C7 C36 C57 -177.0(3) no . . . .
C5 C8 C9 C3 12.5(4) no . . . .
C5 C8 C9 C6 -171.53(19) no . . . .
C5 C8 C13 C24 171.33(19) no . . . .
C5 C8 C13 C45 -11.2(4) no . . . .
C9 C8 C13 C24 -7.6(4) no . . . .
C9 C8 C13 C45 169.88(19) no . . . .
C13 C8 C9 C3 -168.61(19) no . . . .
C13 C8 C9 C6 7.4(4) no . . . .
C23 C10 C25 C49 -171.5(2) no . . . .
C23 C10 C25 C62 4.2(4) no . . . .
C25 C10 C23 C11 170.0(2) no . . . .
C25 C10 C23 C16 -5.8(4) no . . . .
C23 C10 C41 C22 4.8(4) no . . . .
C23 C10 C41 C52 -175.6(2) no . . . .
C41 C10 C23 C11 -12.9(4) no . . . .
C41 C10 C23 C16 171.3(2) no . . . .
C25 C10 C41 C22 -178.1(2) no . . . .
C25 C10 C41 C52 1.5(4) no . . . .
C41 C10 C25 C49 11.4(4) no . . . .
C41 C10 C25 C62 -172.94(19) no . . . .
C1 C11 C23 C10 7.8(4) no . . . .
C1 C11 C23 C16 -176.4(2) no . . . .
C1 C11 C66 C43 -15.7(4) no . . . .
C1 C11 C66 C67 162.9(2) no . . . .
C23 C11 C66 C43 164.4(2) no . . . .
C23 C11 C66 C67 -17.0(4) no . . . .
C66 C11 C23 C10 -172.4(3) no . . . .
C66 C11 C23 C16 3.5(4) no . . . .
C26 C12 C46 C64 3.5(4) no . . . .
C46 C12 C26 C33 -8.2(4) no . . . .
C46 C12 C26 C55 170.8(2) no . . . .
C26 C12 C84 C79 -163.4(2) no . . . .
C26 C12 C84 C86 11.6(4) no . . . .
C84 C12 C26 C33 169.7(2) no . . . .
C84 C12 C26 C55 -11.2(4) no . . . .
C46 C12 C84 C79 14.5(4) no . . . .
C46 C12 C84 C86 -170.5(2) no . . . .
C84 C12 C46 C64 -174.4(2) no . . . .
C8 C13 C24 C48 2.4(4) no . . . .
C8 C13 C45 C51 12.0(4) no . . . .
C8 C13 C45 C83 -161.7(2) no . . . .
C24 C13 C45 C51 -170.7(2) no . . . .
C24 C13 C45 C83 15.6(4) no . . . .
C45 C13 C24 C48 -174.9(2) no . . . .
C19 C14 C27 C32 1.9(4) no . . . .
C19 C14 C27 C69 178.45(19) no . . . .
C27 C14 C19 C4 -165.71(19) no . . . .
C27 C14 C19 C50 15.8(3) no . . . .
C19 C14 C33 C18 -6.5(4) no . . . .
C19 C14 C33 C26 169.1(2) no . . . .
C33 C14 C19 C4 15.7(4) no . . . .
C33 C14 C19 C50 -162.84(19) no . . . .
C27 C14 C33 C18 174.93(19) no . . . .
C27 C14 C33 C26 -9.5(4) no . . . .
C33 C14 C27 C32 -179.53(19) no . . . .
C33 C14 C27 C69 -3.0(4) no . . . .
C2 C15 C31 C42 7.6(4) no . . . .
C2 C15 C31 C54 -166.9(2) no . . . .
C2 C15 C57 C36 0.5(4) no . . . .
C31 C15 C57 C36 -174.1(2) no . . . .
C57 C15 C31 C42 -177.8(2) no . . . .
C57 C15 C31 C54 7.7(4) no . . . .
C23 C16 C75 C67 -10.0(4) no . . . .
C23 C16 C75 C77 167.2(2) no . . . .
C75 C16 C23 C10 -173.9(2) no . . . .
C75 C16 C23 C11 10.2(4) no . . . .
C23 C16 C101 C62 1.3(4) no . . . .
C101 C16 C23 C10 3.1(4) no . . . .
C101 C16 C23 C11 -172.8(2) no . . . .
C75 C16 C101 C62 178.2(2) no . . . .
C101 C16 C75 C67 173.2(2) no . . . .
C101 C16 C75 C77 -9.6(4) no . . . .
C38 C17 C59 C108 10.5(4) no . . . .
C38 C17 C59 C121 131.6(3) no . . . .
C38 C17 C59 C130 -109.9(3) no . . . .
C59 C17 C38 C30 177.0(2) no . . . .
C38 C17 C80 C28 2.3(4) no . . . .
C80 C17 C38 C30 -2.7(4) no . . . .
C59 C17 C80 C28 -177.5(2) no . . . .
C80 C17 C59 C108 -169.7(2) no . . . .
C80 C17 C59 C121 -48.6(3) no . . . .
C80 C17 C59 C130 69.9(3) no . . . .
C30 C18 C33 C14 -5.8(4) no . . . .
C30 C18 C33 C26 178.63(19) no . . . .
C33 C18 C30 C4 8.5(4) no . . . .
C33 C18 C30 C38 -171.1(2) no . . . .
C30 C18 C64 C46 176.6(2) no . . . .
C64 C18 C30 C4 -171.5(2) no . . . .
C64 C18 C30 C38 8.9(4) no . . . .
C33 C18 C64 C46 -3.5(4) no . . . .
C64 C18 C33 C14 174.3(2) no . . . .
C64 C18 C33 C26 -1.3(4) no . . . .
C4 C19 C50 C53 160.3(2) no . . . .
C4 C19 C50 C71 -27.1(4) no . . . .
C14 C19 C50 C53 -21.2(3) no . . . .
C14 C19 C50 C71 151.4(2) no . . . .
C6 C21 C44 C37 1.4(4) no . . . .
C6 C21 C44 C87 -174.60(18) no . . . .
C6 C21 C63 C74 178.8(2) no . . . .
C44 C21 C63 C74 -0.2(4) no . . . .
C63 C21 C44 C37 -179.56(19) no . . . .
C63 C21 C44 C87 4.4(3) no . . . .
C1 C22 C41 C10 8.5(4) no . . . .
C1 C22 C41 C52 -171.1(2) no . . . .
C1 C22 C65 C70 -173.3(2) no . . . .
C1 C22 C65 C76 4.5(4) no . . . .
C41 C22 C65 C70 9.5(4) no . . . .
C41 C22 C65 C76 -172.8(2) no . . . .
C65 C22 C41 C10 -174.3(2) no . . . .
C65 C22 C41 C52 6.1(4) no . . . .
C13 C24 C48 C6 3.2(4) no . . . .
C10 C25 C49 C68 -8.8(4) no . . . .
C10 C25 C49 C89 166.4(2) no . . . .
C10 C25 C62 C101 0.2(4) no . . . .
C49 C25 C62 C101 175.7(2) no . . . .
C62 C25 C49 C68 175.7(2) no . . . .
C62 C25 C49 C89 -9.0(4) no . . . .
C12 C26 C33 C14 -168.4(2) no . . . .
C12 C26 C33 C18 7.2(4) no . . . .
C12 C26 C55 C35 -3.8(4) no . . . .
C12 C26 C55 C69 177.7(2) no . . . .
C33 C26 C55 C35 175.2(2) no . . . .
C33 C26 C55 C69 -3.3(4) no . . . .
C55 C26 C33 C14 12.6(4) no . . . .
C55 C26 C33 C18 -171.8(2) no . . . .
C14 C27 C32 C53 -14.4(4) no . . . .
C14 C27 C32 C56 171.7(2) no . . . .
C14 C27 C69 C55 12.3(4) no . . . .
C14 C27 C69 C60 -171.2(2) no . . . .
C32 C27 C69 C55 -171.2(2) no . . . .
C32 C27 C69 C60 5.3(4) no . . . .
C69 C27 C32 C53 169.0(2) no . . . .
C69 C27 C32 C56 -4.8(4) no . . . .
C4 C28 C80 C17 2.5(4) no . . . .
C1 C29 C47 C43 -10.1(4) no . . . .
C1 C29 C47 C82 166.9(3) no . . . .
C1 C29 C78 C76 1.3(4) no . . . .
C47 C29 C78 C76 178.0(3) no . . . .
C78 C29 C47 C43 173.1(3) no . . . .
C78 C29 C47 C82 -9.9(4) no . . . .
C4 C30 C38 C17 -1.5(4) no . . . .
C18 C30 C38 C17 178.1(2) no . . . .
C15 C31 C42 C37 7.3(4) no . . . .
C15 C31 C42 C90 -166.01(19) no . . . .
C15 C31 C54 C40 169.9(2) no . . . .
C42 C31 C54 C40 -4.6(4) no . . . .
C54 C31 C42 C37 -178.1(2) no . . . .
C54 C31 C42 C90 8.6(4) no . . . .
C27 C32 C53 C50 8.8(4) no . . . .
C27 C32 C53 C124 -164.8(2) no . . . .
C27 C32 C56 C117 1.4(4) no . . . .
C53 C32 C56 C117 -172.3(3) no . . . .
C56 C32 C53 C50 -177.6(3) no . . . .
C56 C32 C53 C124 8.8(4) no . . . .
C5 C34 C51 C45 -16.2(4) no . . . .
C5 C34 C51 C96 156.1(3) no . . . .
C5 C34 C58 C39 -16.3(4) no . . . .
C5 C34 C58 C120 157.2(3) no . . . .
C51 C34 C58 C39 163.2(3) no . . . .
C51 C34 C58 C120 -23.3(4) no . . . .
C58 C34 C51 C45 164.3(3) no . . . .
C58 C34 C51 C96 -23.4(4) no . . . .
C55 C35 C85 C61 -14.4(4) no . . . .
C55 C35 C85 C92 160.6(3) no . . . .
C85 C35 C55 C26 -162.7(2) no . . . .
C85 C35 C55 C69 15.7(4) no . . . .
C55 C35 C86 C84 -17.4(4) no . . . .
C55 C35 C86 C93 156.9(3) no . . . .
C86 C35 C55 C26 18.1(4) no . . . .
C86 C35 C55 C69 -163.5(2) no . . . .
C85 C35 C86 C84 163.4(3) no . . . .
C85 C35 C86 C93 -22.3(4) no . . . .
C86 C35 C85 C61 164.7(3) no . . . .
C86 C35 C85 C92 -20.3(4) no . . . .
C7 C36 C57 C15 0.8(4) no . . . .
C3 C37 C42 C31 -18.3(3) no . . . .
C3 C37 C42 C90 154.5(2) no . . . .
C3 C37 C44 C21 -13.0(3) no . . . .
C3 C37 C44 C87 162.77(19) no . . . .
C42 C37 C44 C21 165.55(19) no . . . .
C42 C37 C44 C87 -18.7(4) no . . . .
C44 C37 C42 C31 163.2(2) no . . . .
C44 C37 C42 C90 -24.0(4) no . . . .
C7 C39 C58 C34 2.8(4) no . . . .
C7 C39 C58 C120 -171.1(2) no . . . .
C7 C39 C110 C127 173.7(3) no . . . .
C58 C39 C110 C127 -1.1(4) no . . . .
C110 C39 C58 C34 177.6(3) no . . . .
C110 C39 C58 C120 3.7(4) no . . . .
C54 C40 C88 C90 4.8(4) no . . . .
C88 C40 C54 C31 -2.2(4) no . . . .
C54 C40 C99 C137 -121.2(3) no . . . .
C54 C40 C99 C140 -7.4(4) no . . . .
C54 C40 C99 C144 112.6(3) no . . . .
C54 C40 C99 C145 167.8(3) no . . . .
C54 C40 C99 C146 -75.8(4) no . . . .
C54 C40 C99 C147 60.2(4) no . . . .
C99 C40 C54 C31 179.2(3) no . . . .
C88 C40 C99 C137 60.3(3) no . . . .
C88 C40 C99 C140 174.2(3) no . . . .
C88 C40 C99 C144 -65.9(4) no . . . .
C88 C40 C99 C145 -10.7(4) no . . . .
C88 C40 C99 C146 105.8(3) no . . . .
C88 C40 C99 C147 -118.3(3) no . . . .
C99 C40 C88 C90 -176.6(3) no . . . .
C10 C41 C52 C68 -16.7(4) no . . . .
C10 C41 C52 C72 162.2(2) no . . . .
C22 C41 C52 C68 162.8(2) no . . . .
C22 C41 C52 C72 -18.2(4) no . . . .
C31 C42 C90 C88 -6.3(4) no . . . .
C37 C42 C90 C88 -179.4(2) no . . . .
C47 C43 C66 C11 16.4(4) no . . . .
C47 C43 C66 C67 -162.1(3) no . . . .
C66 C43 C47 C29 -3.4(4) no . . . .
C66 C43 C47 C82 179.5(3) no . . . .
C47 C43 C102 C118 6.0(5) no . . . .
C102 C43 C47 C29 169.7(3) no . . . .
C102 C43 C47 C82 -7.4(4) no . . . .
C66 C43 C102 C118 178.9(3) no . . . .
C102 C43 C66 C11 -156.3(3) no . . . .
C102 C43 C66 C67 25.2(4) no . . . .
C21 C44 C87 C104 -4.9(4) no . . . .
C37 C44 C87 C104 179.2(2) no . . . .
C13 C45 C51 C34 1.8(4) no . . . .
C13 C45 C51 C96 -170.9(2) no . . . .
C13 C45 C83 C81 171.8(3) no . . . .
C51 C45 C83 C81 -1.9(4) no . . . .
C83 C45 C51 C34 175.7(2) no . . . .
C83 C45 C51 C96 3.0(4) no . . . .
C12 C46 C64 C18 2.4(4) no . . . .
C29 C47 C82 C107 -172.8(3) no . . . .
C43 C47 C82 C107 4.2(4) no . . . .
C25 C49 C68 C52 -6.5(4) no . . . .
C25 C49 C68 C73 167.71(19) no . . . .
C25 C49 C89 C119 -170.3(2) no . . . .
C68 C49 C89 C119 5.0(4) no . . . .
C89 C49 C68 C52 178.1(2) no . . . .
C89 C49 C68 C73 -7.7(4) no . . . .
C19 C50 C53 C32 8.9(4) no . . . .
C19 C50 C53 C124 -177.27(19) no . . . .
C19 C50 C71 C94 -179.2(2) no . . . .
C53 C50 C71 C94 -6.4(4) no . . . .
C71 C50 C53 C32 -164.1(2) no . . . .
C71 C50 C53 C124 9.8(4) no . . . .
C34 C51 C96 C115 -173.9(2) no . . . .
C45 C51 C96 C115 -1.4(4) no . . . .
C41 C52 C68 C49 19.2(4) no . . . .
C41 C52 C68 C73 -154.7(2) no . . . .
C41 C52 C72 C70 14.8(4) no . . . .
C41 C52 C72 C122 -158.2(3) no . . . .
C68 C52 C72 C70 -166.2(3) no . . . .
C68 C52 C72 C122 20.8(4) no . . . .
C72 C52 C68 C49 -159.8(2) no . . . .
C72 C52 C68 C73 26.3(4) no . . . .
C32 C53 C124 C100 168.8(2) no . . . .
C50 C53 C124 C100 -4.9(4) no . . . .
C26 C55 C69 C27 -9.1(4) no . . . .
C26 C55 C69 C60 174.3(2) no . . . .
C35 C55 C69 C27 172.4(2) no . . . .
C35 C55 C69 C60 -4.2(4) no . . . .
C32 C56 C117 C60 1.7(4) no . . . .
C34 C58 C120 C106 -177.7(3) no . . . .
C39 C58 C120 C106 -4.0(4) no . . . .
C61 C60 C69 C27 174.5(2) no . . . .
C61 C60 C69 C55 -9.0(4) no . . . .
C69 C60 C61 C85 10.1(4) no . . . .
C69 C60 C61 C103 -167.8(2) no . . . .
C61 C60 C117 C56 -177.9(3) no . . . .
C117 C60 C61 C85 -173.3(3) no . . . .
C117 C60 C61 C103 8.8(4) no . . . .
C69 C60 C117 C56 -1.3(4) no . . . .
C117 C60 C69 C27 -2.2(4) no . . . .
C117 C60 C69 C55 174.3(2) no . . . .
C60 C61 C85 C35 1.6(4) no . . . .
C60 C61 C85 C92 -173.7(3) no . . . .
C60 C61 C103 C123 177.4(3) no . . . .
C85 C61 C103 C123 -0.5(4) no . . . .
C103 C61 C85 C35 179.5(3) no . . . .
C103 C61 C85 C92 4.2(4) no . . . .
C25 C62 C101 C16 -3.0(4) no . . . .
C21 C63 C74 C95 176.8(2) no . . . .
C21 C63 C74 C104 -3.6(4) no . . . .
C22 C65 C70 C72 -12.6(4) no . . . .
C22 C65 C70 C128 165.0(3) no . . . .
C22 C65 C76 C78 1.2(4) no . . . .
C70 C65 C76 C78 178.9(3) no . . . .
C76 C65 C70 C72 169.7(3) no . . . .
C76 C65 C70 C128 -12.7(4) no . . . .
C11 C66 C67 C75 17.2(4) no . . . .
C11 C66 C67 C114 -156.5(3) no . . . .
C43 C66 C67 C75 -164.3(3) no . . . .
C43 C66 C67 C114 22.0(4) no . . . .
C66 C67 C75 C16 -3.6(4) no . . . .
C66 C67 C75 C77 179.1(2) no . . . .
C66 C67 C114 C132 178.7(3) no . . . .
C75 C67 C114 C132 4.9(4) no . . . .
C114 C67 C75 C16 170.4(2) no . . . .
C114 C67 C75 C77 -6.9(4) no . . . .
C49 C68 C73 C112 4.5(4) no . . . .
C52 C68 C73 C112 178.5(2) no . . . .
C65 C70 C72 C52 0.5(4) no . . . .
C65 C70 C72 C122 173.8(3) no . . . .
C65 C70 C128 C97 -176.0(3) no . . . .
C72 C70 C128 C97 1.6(4) no . . . .
C128 C70 C72 C52 -177.1(3) no . . . .
C128 C70 C72 C122 -3.8(4) no . . . .
C50 C71 C94 C100 -2.3(4) no . . . .
C52 C72 C122 C91 176.7(3) no . . . .
C70 C72 C122 C91 3.6(4) no . . . .
C68 C73 C112 C119 1.5(4) no . . . .
C63 C74 C95 C126 4.3(4) no . . . .
C63 C74 C95 C133 124.5(3) no . . . .
C63 C74 C95 C139 -115.1(3) no . . . .
C63 C74 C104 C87 3.2(4) no . . . .
C95 C74 C104 C87 -177.2(2) no . . . .
C104 C74 C95 C126 -175.3(2) no . . . .
C104 C74 C95 C133 -55.1(3) no . . . .
C104 C74 C95 C139 65.3(3) no . . . .
C16 C75 C77 C109 -173.6(2) no . . . .
C67 C75 C77 C109 3.6(4) no . . . .
C65 C76 C78 C29 -4.2(4) no . . . .
C75 C77 C109 C129 178.5(3) no . . . .
C75 C77 C109 C132 2.2(4) no . . . .
C84 C79 C105 C113 -2.5(4) no . . . .
C105 C79 C84 C12 175.0(3) no . . . .
C105 C79 C84 C86 -0.1(4) no . . . .
C83 C81 C115 C96 2.5(5) no . . . .
C115 C81 C83 C45 -0.8(5) no . . . .
C47 C82 C107 C116 -179.0(3) no . . . .
C47 C82 C107 C118 0.8(5) no . . . .
C12 C84 C86 C35 2.7(4) no . . . .
C12 C84 C86 C93 -171.8(2) no . . . .
C79 C84 C86 C35 177.9(3) no . . . .
C79 C84 C86 C93 3.3(4) no . . . .
C35 C85 C92 C98 179.3(3) no . . . .
C61 C85 C92 C98 -5.6(4) no . . . .
C35 C86 C93 C113 -178.5(3) no . . . .
C84 C86 C93 C113 -4.1(4) no . . . .
C44 C87 C104 C74 1.1(4) no . . . .
C40 C88 C90 C42 -0.5(4) no . . . .
C49 C89 C119 C112 1.1(4) no . . . .
C97 C91 C122 C72 -1.0(5) no . . . .
C122 C91 C97 C128 -1.4(5) no . . . .
C85 C92 C98 C123 3.0(5) no . . . .
C86 C93 C113 C105 1.5(5) no . . . .
C71 C94 C100 C111 -177.0(3) no . . . .
C71 C94 C100 C124 7.2(4) no . . . .
C51 C96 C115 C81 -1.4(4) no . . . .
C91 C97 C128 C70 1.1(5) no . . . .
C92 C98 C123 C103 1.0(5) no . . . .
C40 C99 C137 C146 101.7(3) no . . . .
C40 C99 C140 C146 -104.3(3) no . . . .
C40 C99 C140 C147 103.2(3) no . . . .
C40 C99 C144 C145 98.3(3) no . . . .
C40 C99 C144 C147 -99.1(3) no . . . .
C40 C99 C145 C144 -102.4(4) no . . . .
C40 C99 C146 C137 -94.6(5) no . . . .
C40 C99 C146 C140 103.1(4) no . . . .
C40 C99 C147 C140 -103.3(4) no . . . .
C40 C99 C147 C144 101.0(5) no . . . .
C137 C99 C140 C146 12.3(3) no . . . .
C137 C99 C140 C147 -140.2(3) no . . . .
C140 C99 C137 C146 -16.3(4) no . . . .
C137 C99 C144 C145 -25.0(4) no . . . .
C137 C99 C144 C147 137.7(4) no . . . .
C144 C99 C137 C146 -133.5(4) no . . . .
C137 C99 C145 C144 155.1(5) no . . . .
C145 C99 C137 C146 -154.6(5) no . . . .
C137 C99 C146 C137 -0(10476710) no . . . .
C137 C99 C146 C140 -162.3(8) no . . . .
C137 C99 C147 C140 78.8(7) no . . . .
C137 C99 C147 C144 -76.9(8) no . . . .
C147 C99 C137 C146 -80.4(7) no . . . .
C140 C99 C144 C145 -140.1(3) no . . . .
C140 C99 C144 C147 22.6(4) no . . . .
C144 C99 C140 C146 133.6(4) no . . . .
C144 C99 C140 C147 -18.9(3) no . . . .
C140 C99 C145 C144 70.6(6) no . . . .
C145 C99 C140 C146 82.8(6) no . . . .
C145 C99 C140 C147 -69.7(6) no . . . .
C140 C99 C146 C137 162.3(8) no . . . .
C146 C99 C140 C147 -152.5(6) no . . . .
C140 C99 C147 C144 -155.7(7) no . . . .
C147 C99 C140 C146 152.5(6) no . . . .
C145 C99 C144 C147 162.7(6) no . . . .
C144 C99 C146 C137 74.1(10) no . . . .
C144 C99 C146 C140 -88.2(7) no . . . .
C146 C99 C144 C145 -70.4(9) no . . . .
C146 C99 C144 C147 92.3(8) no . . . .
C144 C99 C147 C140 155.7(7) no . . . .
C147 C99 C144 C145 -162.7(7) no . . . .
C145 C99 C146 C137 24.1(7) no . . . .
C145 C99 C146 C140 -138.1(5) no . . . .
C146 C99 C145 C144 137.5(6) no . . . .
C145 C99 C147 C140 142.1(4) no . . . .
C145 C99 C147 C144 -13.6(6) no . . . .
C147 C99 C145 C144 13.1(6) no . . . .
C146 C99 C147 C140 28.4(7) no . . . .
C146 C99 C147 C144 -127.3(6) no . . . .
C147 C99 C146 C137 134.0(7) no . . . .
C147 C99 C146 C140 -28.3(7) no . . . .
C94 C100 C111 C135 154.1(3) no . . . .
C94 C100 C111 C136 35.5(4) no . . . .
C94 C100 C111 C143 -83.2(3) no . . . .
C94 C100 C124 C53 -3.6(4) no . . . .
C111 C100 C124 C53 -179.3(2) no . . . .
C124 C100 C111 C135 -30.5(4) no . . . .
C124 C100 C111 C136 -149.0(3) no . . . .
C124 C100 C111 C143 92.3(3) no . . . .
C43 C102 C118 C107 -1.1(5) no . . . .
C61 C103 C123 C98 -2.2(5) no . . . .
C79 C105 C113 C93 1.8(5) no . . . .
C120 C106 C127 C110 1.3(5) no . . . .
C127 C106 C120 C58 1.5(5) no . . . .
C82 C107 C116 C125 112.1(3) no . . . .
C82 C107 C116 C131 -129.1(3) no . . . .
C82 C107 C116 C134 -7.6(4) no . . . .
C82 C107 C118 C102 -2.4(5) no . . . .
C116 C107 C118 C102 177.4(3) no . . . .
C118 C107 C116 C125 -67.7(4) no . . . .
C118 C107 C116 C131 51.1(4) no . . . .
C118 C107 C116 C134 172.6(3) no . . . .
C77 C109 C129 C138 15.4(4) no . . . .
C77 C109 C129 C141 -104.3(3) no . . . .
C77 C109 C129 C142 136.7(3) no . . . .
C77 C109 C132 C114 -4.4(4) no . . . .
C129 C109 C132 C114 179.1(3) no . . . .
C132 C109 C129 C138 -168.4(3) no . . . .
C132 C109 C129 C141 71.9(3) no . . . .
C132 C109 C129 C142 -47.2(4) no . . . .
C39 C110 C127 C106 -1.4(5) no . . . .
C73 C112 C119 C89 -4.5(4) no . . . .
C67 C114 C132 C109 0.9(5) no . . . .
C99 C137 C146 C99 0(10488368) no . . . .
C99 C137 C146 C140 24.9(10) no . . . .
C99 C140 C146 C137 -26.6(10) no . . . .
C99 C140 C147 C144 24.1(7) no . . . .
C146 C140 C147 C99 -21.5(6) no . . . .
C146 C140 C147 C144 2.6(11) no . . . .
C147 C140 C146 C99 23.3(6) no . . . .
C147 C140 C146 C137 -3.3(15) no . . . .
C99 C144 C147 C140 -23.9(7) no . . . .
C145 C144 C147 C99 27.4(13) no . . . .
C145 C144 C147 C140 3.5(19) no . . . .
C147 C144 C145 C99 -26.5(13) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
C1 C10 2.852(4) no . .
C1 C43 2.833(4) no . .
C1 C76 2.794(4) no . .
C2 C8 2.852(4) no . .
C2 C36 2.791(4) no . .
C2 C42 2.831(4) no . .
C3 C5 2.884(4) no . .
C3 C21 2.845(4) no . .
C3 C31 2.840(4) no . .
C4 C17 2.842(4) no . .
C4 C33 2.838(4) no . .
C4 C71 3.057(5) no . .
C5 C39 2.841(4) no . .
C5 C45 2.826(4) no . .
C6 C13 2.835(4) no . .
C6 C37 2.849(4) no . .
C7 C15 2.838(4) no . .
C7 C34 2.844(4) no . .
C8 C48 2.781(4) no . .
C8 C51 2.837(4) no . .
C9 C20 2.859(4) no . .
C9 C24 2.787(4) no . .
C9 C44 2.847(4) no . .
C10 C68 2.846(4) no . .
C10 C101 2.780(4) no . .
C11 C41 2.872(4) no . .
C11 C47 2.843(4) no . .
C11 C75 2.844(4) no . .
C12 C18 2.837(4) no . .
C12 C35 2.847(4) no . .
C13 C34 2.844(4) no . .
C14 C30 2.848(4) no . .
C14 C53 2.845(4) no . .
C14 C55 2.873(4) no . .
C15 C37 2.858(4) no . .
C16 C25 2.839(4) no . .
C16 C66 2.844(4) no . .
C18 C19 2.844(4) no . .
C19 C32 2.842(4) no . .
C20 C57 2.787(4) no . .
C20 C58 2.846(4) no . .
C21 C104 2.784(4) no . .
C22 C23 2.858(4) no . .
C22 C72 2.841(4) no . .
C22 C78 2.783(4) no . .
C23 C62 2.790(4) no . .
C23 C67 2.828(4) no . .
C24 C83 2.953(4) no . .
C25 C52 2.854(4) no . .
C26 C27 2.860(4) no . .
C26 C64 2.790(4) no . .
C26 C86 2.842(4) no . .
C27 C50 2.827(4) no . .
C27 C117 2.784(4) no . .
C28 C38 2.747(5) no . .
C28 C50 3.017(5) no . .
C28 C71 2.986(5) no . .
C29 C65 2.834(4) no . .
C29 C66 2.848(4) no . .
C30 C80 2.789(4) no . .
C31 C88 2.783(4) no . .
C32 C60 2.844(4) no . .
C33 C46 2.797(4) no . .
C33 C69 2.859(4) no . .
C35 C60 2.855(4) no . .
C36 C110 2.952(4) no . .
C38 C64 2.982(4) no . .
C38 C108 2.895(5) no . .
C38 C130 3.528(4) no . .
C39 C106 2.790(4) no . .
C40 C42 2.856(5) no . .
C41 C49 2.835(4) no . .
C41 C70 2.839(4) no . .
C42 C87 3.042(5) no . .
C43 C107 2.854(4) no . .
C43 C114 3.038(5) no . .
C44 C74 2.860(4) no . .
C44 C90 3.056(5) no . .
C45 C115 2.803(4) no . .
C46 C79 2.959(4) no . .
C47 C118 2.793(4) no . .
C48 C63 2.942(4) no . .
C49 C112 2.798(5) no . .
C50 C100 2.834(5) no . .
C51 C81 2.815(4) no . .
C51 C120 3.047(4) no . .
C52 C65 2.846(4) no . .
C53 C94 2.785(4) no . .
C54 C57 2.932(4) no . .
C54 C90 2.741(4) no . .
C54 C137 3.561(6) no . .
C54 C140 2.866(7) no . .
C54 C144 3.492(6) no . .
C54 C146 3.143(10) no . .
C54 C147 3.113(13) no . .
C55 C61 2.840(4) no . .
C55 C84 2.830(4) no . .
C56 C69 2.789(5) no . .
C56 C124 2.961(4) no . .
C58 C96 3.038(4) no . .
C58 C127 2.813(4) no . .
C61 C98 2.790(5) no . .
C62 C89 2.956(5) no . .
C63 C87 2.750(5) no . .
C63 C126 2.879(5) no . .
C63 C139 3.550(4) no . .
C67 C102 3.058(4) no . .
C67 C109 2.852(5) no . .
C68 C119 2.800(4) no . .
C68 C122 3.037(4) no . .
C69 C85 2.845(4) no . .
C70 C91 2.793(4) no . .
C71 C124 2.733(4) no . .
C72 C73 3.054(4) no . .
C72 C97 2.815(4) no . .
C73 C89 2.757(5) no . .
C73 C122 3.000(4) no . .
C75 C132 2.781(5) no . .
C76 C128 2.961(4) no . .
C77 C101 2.969(5) no . .
C77 C114 2.745(5) no . .
C77 C138 2.898(5) no . .
C77 C141 3.466(6) no . .
C78 C82 2.959(4) no . .
C79 C93 2.759(5) no . .
C80 C121 2.965(5) no . .
C80 C130 3.127(4) no . .
C82 C102 2.752(4) no . .
C82 C125 3.524(5) no . .
C82 C134 2.893(4) no . .
C83 C96 2.746(5) no . .
C84 C113 2.797(4) no . .
C85 C93 3.060(4) no . .
C85 C123 2.823(4) no . .
C86 C92 3.058(4) no . .
C86 C105 2.818(4) no . .
C87 C90 2.991(5) no . .
C88 C137 3.045(6) no . .
C88 C144 3.112(7) no . .
C88 C145 2.879(11) no . .
C88 C146 3.386(10) no . .
C92 C93 2.994(4) no . .
C92 C103 2.760(5) no . .
C94 C136 2.932(5) no . .
C94 C143 3.273(6) no . .
C96 C120 2.999(4) no . .
C102 C114 3.009(5) no . .
C103 C117 2.923(5) no . .
C104 C133 3.020(5) no . .
C104 C139 3.095(5) no . .
C110 C120 2.765(5) no . .
C118 C125 3.111(5) no . .
C118 C131 2.983(5) no . .
C122 C128 2.755(4) no . .
C124 C135 2.908(5) no . .
C124 C143 3.357(5) no . .
C132 C141 3.160(5) no . .
C132 C142 2.978(5) no . .
C1 C113 3.569(4) no . 1_655
C3 C30 3.568(4) no . .
C3 C89 3.514(4) no . .
C6 C14 3.536(4) no . .
C6 C112 3.277(4) no . .
C8 C33 3.541(4) no . .
C8 C73 3.521(4) no . .
C9 C33 3.555(4) no . .
C9 C73 3.525(4) no . .
C9 C112 3.489(4) no . .
C11 C36 3.571(4) no . .
C11 C79 3.495(4) no . 1_655
C12 C34 3.534(4) no . .
C13 C55 3.529(4) no . .
C13 C73 3.569(4) no . .
C14 C6 3.536(4) no . .
C14 C62 3.283(4) no . 1_455
C15 C62 3.521(4) no . .
C16 C57 3.521(4) no . .
C18 C101 3.412(4) no . 1_455
C19 C62 3.532(4) no . 1_455
C20 C64 3.380(4) no . .
C22 C93 3.407(4) no . 1_655
C23 C36 3.529(4) no . .
C24 C60 3.539(4) no . .
C24 C69 3.304(4) no . .
C27 C48 3.404(4) no . .
C27 C49 3.506(4) no . 1_455
C28 C44 3.484(4) no . .
C28 C87 3.368(4) no . .
C28 C137 3.526(6) no . 2_565
C29 C113 3.573(4) no . 1_655
C30 C3 3.568(4) no . .
C31 C62 3.338(4) no . .
C32 C89 3.444(4) no . 1_455
C33 C8 3.541(4) no . .
C33 C9 3.555(4) no . .
C33 C62 3.326(4) no . 1_455
C33 C101 3.447(4) no . 1_455
C34 C12 3.534(4) no . .
C36 C11 3.571(4) no . .
C36 C23 3.529(4) no . .
C37 C89 3.341(4) no . .
C37 C119 3.440(4) no . .
C39 C46 3.478(4) no . .
C42 C89 3.392(4) no . .
C44 C28 3.484(4) no . .
C44 C119 3.536(4) no . .
C46 C39 3.478(4) no . .
C46 C58 3.415(4) no . .
C46 C75 3.542(4) no . 1_455
C47 C110 3.526(4) no . .
C48 C27 3.404(4) no . .
C48 C112 3.554(4) no . .
C49 C27 3.506(4) no . 1_655
C53 C89 3.339(4) no . 1_455
C54 C62 3.395(4) no . .
C54 C101 3.404(4) no . .
C55 C13 3.529(4) no . .
C57 C16 3.521(4) no . .
C58 C46 3.415(4) no . .
C60 C24 3.539(4) no . .
C61 C122 3.442(4) no . 1_455
C62 C14 3.283(4) no . 1_655
C62 C15 3.521(4) no . .
C62 C19 3.532(4) no . 1_655
C62 C31 3.338(4) no . .
C62 C33 3.326(4) no . 1_655
C62 C54 3.395(4) no . .
C64 C20 3.380(4) no . .
C64 C77 3.481(4) no . 1_455
C65 C93 3.361(4) no . 1_655
C65 C96 3.352(4) no . .
C69 C24 3.304(4) no . .
C70 C96 3.491(4) no . .
C70 C115 3.580(4) no . .
C73 C8 3.521(4) no . .
C73 C9 3.525(4) no . .
C73 C13 3.569(4) no . .
C75 C46 3.542(4) no . 1_655
C76 C96 3.336(5) no . .
C76 C115 3.586(4) no . 2_556
C77 C64 3.481(4) no . 1_655
C77 C131 3.510(4) no . 2_566
C78 C98 3.532(5) no . 2_556
C78 C115 3.562(4) no . 2_556
C79 C11 3.495(4) no . 1_455
C79 C106 3.499(5) no . .
C79 C120 3.320(4) no . .
C80 C87 3.508(4) no . .
C82 C127 3.422(5) no . .
C84 C120 3.473(4) no . .
C87 C28 3.368(4) no . .
C87 C80 3.508(4) no . .
C89 C3 3.514(4) no . .
C89 C32 3.444(4) no . 1_655
C89 C37 3.341(4) no . .
C89 C42 3.392(4) no . .
C89 C53 3.339(4) no . 1_655
C89 C90 3.588(4) no . .
C90 C89 3.588(4) no . .
C91 C103 3.559(5) no . 1_655
C93 C22 3.407(4) no . 1_455
C93 C65 3.361(4) no . 1_455
C96 C65 3.352(4) no . .
C96 C70 3.491(4) no . .
C96 C76 3.336(5) no . .
C98 C78 3.532(5) no . 2_556
C101 C18 3.412(4) no . 1_655
C101 C33 3.447(4) no . 1_655
C101 C54 3.404(4) no . .
C103 C91 3.559(5) no . 1_455
C106 C79 3.499(5) no . .
C108 C125 3.429(5) no . 2_566
C109 C131 3.595(5) no . 2_566
C110 C47 3.526(4) no . .
C112 C6 3.277(4) no . .
C112 C9 3.489(4) no . .
C112 C48 3.554(4) no . .
C112 C135 3.405(4) no . 2_555
C113 C1 3.569(4) no . 1_455
C113 C29 3.573(4) no . 1_455
C115 C70 3.580(4) no . .
C115 C76 3.586(4) no . 2_556
C115 C78 3.562(4) no . 2_556
C115 C128 3.430(4) no . .
C119 C37 3.440(4) no . .
C119 C44 3.536(4) no . .
C119 C124 3.495(4) no . 1_655
C120 C79 3.320(4) no . .
C120 C84 3.473(4) no . .
C122 C61 3.442(4) no . 1_655
C124 C119 3.495(4) no . 1_455
C125 C108 3.429(5) no . 2_566
C127 C82 3.422(5) no . .
C128 C115 3.430(4) no . .
C131 C77 3.510(4) no . 2_566
C131 C109 3.595(5) no . 2_566
C133 C146 3.452(9) no . 2_565
C135 C112 3.405(4) no . 2_555
C137 C28 3.526(6) no . 2_565
C145 C145 2.614(12) no . 2_665
C146 C133 3.452(9) no . 2_565
C1 H78 3.2704 no . .
C2 H57 3.2782 no . .
C4 H38 3.2817 no . .
C4 H71 2.7730 no . .
C4 H80 3.2726 no . .
C6 H24 3.2702 no . .
C6 H63 2.6491 no . .
C7 H57 3.2680 no . .
C7 H110 2.6641 no . .
C8 H24 3.2699 no . .
C9 H48 3.2698 no . .
C10 H62 3.2774 no . .
C12 H64 3.2773 no . .
C12 H79 2.6632 no . .
C13 H48 3.2631 no . .
C13 H83 2.6590 no . .
C15 H36 3.2676 no . .
C15 H54 2.6420 no . .
C16 H62 3.2722 no . .
C16 H77 2.6577 no . .
C17 H10A 2.7205 no . .
C17 H10B 2.7174 no . .
C17 H10C 3.3615 no . .
C17 H12G 2.7125 no . .
C17 H12H 2.7172 no . .
C17 H12I 3.3641 no . .
C17 H13V 2.6949 no . .
C17 H13W 2.6938 no . .
C17 H13X 3.3527 no . .
C17 H28 3.2683 no . .
C18 H38 2.6845 no . .
C18 H46 3.2750 no . .
C19 H28 2.6706 no . .
C19 H71 2.6869 no . .
C20 H36 3.2739 no . .
C21 H48 2.6766 no . .
C21 H87 3.2713 no . .
C22 H76 3.2785 no . .
C23 H101 3.2707 no . .
C24 H83 2.6341 no . .
C25 H89 2.6708 no . .
C25 H101 3.2603 no . .
C26 H46 3.2770 no . .
C27 H56 3.2729 no . .
C28 H71 2.4925 no . .
C29 H76 3.2701 no . .
C29 H82 2.6571 no . .
C30 H28 3.2727 no . .
C30 H64 2.6829 no . .
C31 H57 2.6729 no . .
C31 H90 3.2738 no . .
C32 H117 3.2735 no . .
C32 H124 2.6679 no . .
C33 H64 3.2795 no . .
C34 H96 2.6795 no . .
C34 H120 2.6941 no . .
C35 H92 2.6971 no . .
C35 H93 2.6943 no . .
C36 H110 2.6333 no . .
C37 H87 2.6909 no . .
C37 H90 2.6994 no . .
C38 H10A 2.8669 no . .
C38 H10B 2.7432 no . .
C38 H13V 3.4018 no . .
C38 H64 2.6653 no . .
C38 H80 3.2284 no . .
C39 H36 2.6824 no . .
C39 H120 3.2836 no . .
C39 H127 3.2778 no . .
C40 H90 3.2729 no . .
C40 H148 2.68(3) no . .
C40 H149 3.33(3) no . .
C40 H150 2.75(3) no . .
C40 H151 2.82(4) no . .
C40 H152 2.82(3) no . .
C40 H153 3.46(4) no . .
C40 H154 3.36(4) no . .
C40 H155 2.69(4) no . .
C40 H156 2.75(4) no . .
C42 H54 3.2842 no . .
C42 H87 2.7461 no . .
C42 H88 3.2891 no . .
C43 H82 3.2901 no . .
C43 H114 2.7408 no . .
C43 H118 3.2799 no . .
C44 H63 3.2989 no . .
C44 H90 2.7732 no . .
C44 H104 3.2791 no . .
C45 H24 2.6782 no . .
C45 H81 3.2845 no . .
C45 H96 3.2751 no . .
C46 H79 2.6346 no . .
C47 H78 2.6822 no . .
C47 H102 3.2788 no . .
C48 H63 2.6066 no . .
C49 H62 2.6894 no . .
C49 H73 3.2804 no . .
C49 H119 3.2718 no . .
C50 H28 2.7095 no . .
C50 H94 3.2747 no . .
C50 H124 3.2651 no . .
C51 H83 3.2845 no . .
C51 H115 3.2903 no . .
C51 H120 2.7579 no . .
C52 H73 2.6789 no . .
C52 H122 2.6901 no . .
C53 H56 2.6883 no . .
C53 H71 3.2623 no . .
C54 H57 2.6255 no . .
C54 H88 3.2202 no . .
C54 H148 3.52(3) no . .
C54 H151 2.86(4) no . .
C54 H152 2.80(4) no . .
C54 H155 3.41(4) no . .
C56 H124 2.6374 no . .
C57 H54 2.5946 no . .
C58 H96 2.7300 no . .
C58 H106 3.2859 no . .
C58 H110 3.3009 no . .
C59 H38 2.7181 no . .
C59 H80 2.6494 no . .
C60 H56 3.2763 no . .
C60 H103 2.6460 no . .
C61 H92 3.2685 no . .
C61 H117 2.6727 no . .
C61 H123 3.2852 no . .
C62 H89 2.6399 no . .
C63 H12D 2.8141 no . .
C63 H12E 2.7579 no . .
C63 H13K 3.5615 no . .
C63 H13M 3.4384 no . .
C63 H48 2.6225 no . .
C63 H104 3.2341 no . .
C64 H38 2.6619 no . .
C65 H78 3.2580 no . .
C65 H128 2.6634 no . .
C66 H102 2.6912 no . .
C66 H114 2.6892 no . .
C67 H77 3.2774 no . .
C67 H102 2.7719 no . .
C67 H132 3.2875 no . .
C68 H89 3.2862 no . .
C68 H112 3.2870 no . .
C68 H122 2.7344 no . .
C69 H117 3.2654 no . .
C70 H76 2.6829 no . .
C70 H97 3.2859 no . .
C70 H122 3.2847 no . .
C71 H28 2.4602 no . .
C72 H73 2.7647 no . .
C72 H91 3.2827 no . .
C72 H128 3.2822 no . .
C73 H119 3.2415 no . .
C73 H122 2.4518 no . .
C74 H12D 2.7363 no . .
C74 H12E 2.7322 no . .
C74 H12F 3.3771 no . .
C74 H13J 2.6858 no . .
C74 H13K 2.6888 no . .
C74 H13L 3.3473 no . .
C74 H13M 2.6757 no . .
C74 H13N 2.6839 no . .
C74 H13O 3.3450 no . .
C74 H87 3.2753 no . .
C75 H101 2.6891 no . .
C75 H114 3.2681 no . .
C76 H128 2.6415 no . .
C77 H13H 2.9175 no . .
C77 H13I 2.7065 no . .
C77 H14B 3.3156 no . .
C77 H101 2.6613 no . .
C77 H132 3.2234 no . .
C78 H82 2.6299 no . .
C79 H46 2.6715 no . .
C79 H113 3.2402 no . .
C80 H12G 2.6659 no . .
C80 H12H 3.1803 no . .
C80 H13V 3.4323 no . .
C80 H13W 2.8394 no . .
C80 H38 3.2295 no . .
C80 H71 3.5294 no . .
C81 H96 3.2395 no . .
C82 H12A 3.4158 no . .
C82 H13D 2.7574 no . .
C82 H13E 2.8511 no . .
C82 H78 2.6512 no . .
C82 H118 3.2383 no . .
C83 H24 2.6641 no . .
C83 H115 3.2474 no . .
C84 H46 2.6933 no . .
C84 H93 3.2875 no . .
C84 H105 3.2833 no . .
C85 H93 2.7667 no . .
C85 H98 3.2906 no . .
C85 H103 3.2958 no . .
C86 H79 3.2931 no . .
C86 H92 2.7639 no . .
C86 H113 3.2866 no . .
C87 H90 2.4620 no . .
C88 H54 3.2204 no . .
C88 H87 3.5130 no . .
C88 H148 3.26(3) no . .
C88 H150 2.84(4) no . .
C88 H155 3.39(4) no . .
C88 H156 2.90(4) no . .
C89 H62 2.6552 no . .
C89 H112 3.2449 no . .
C90 H87 2.4432 no . .
C91 H73 3.5852 no . .
C91 H128 3.2314 no . .
C92 H93 2.4462 no . .
C92 H123 3.2506 no . .
C93 H92 2.4525 no . .
C93 H105 3.2519 no . .
C94 H13S 3.0577 no . .
C94 H13T 2.6679 no . .
C94 H14G 3.0272 no . .
C94 H14H 3.5998 no . .
C94 H28 3.4997 no . .
C94 H124 3.2242 no . .
C95 H63 2.7078 no . .
C95 H104 2.6827 no . .
C96 H81 3.2435 no . .
C96 H120 2.4726 no . .
C97 H122 3.2517 no . .
C98 H93 3.5087 no . .
C98 H103 3.2513 no . .
C99 H54 2.6777 no . .
C99 H88 2.6952 no . .
C100 H13P 2.7087 no . .
C100 H13Q 2.7113 no . .
C100 H13R 3.3626 no . .
C100 H13S 2.7246 no . .
C100 H13T 2.7239 no . .
C100 H13U 3.3741 no . .
C100 H14G 2.6813 no . .
C100 H14H 2.6807 no . .
C100 H14I 3.3466 no . .
C100 H71 3.2561 no . .
C101 H77 2.6371 no . .
C102 H114 2.4804 no . .
C103 H98 3.2514 no . .
C103 H117 2.6055 no . .
C104 H13J 2.7133 no . .
C104 H13K 3.2578 no . .
C104 H13M 3.3678 no . .
C104 H13N 2.8000 no . .
C104 H63 3.2354 no . .
C104 H90 3.5240 no . .
C105 H93 3.2492 no . .
C106 H96 3.5163 no . .
C106 H110 3.2373 no . .
C107 H12A 2.6936 no . .
C107 H12B 3.3362 no . .
C107 H12C 2.6507 no . .
C107 H13A 3.3435 no . .
C107 H13B 2.7158 no . .
C107 H13C 2.6554 no . .
C107 H13D 2.7407 no . .
C107 H13E 2.7440 no . .
C107 H13F 3.3761 no . .
C107 H102 3.2701 no . .
C108 H12G 3.3234 no . .
C108 H12H 2.6818 no . .
C108 H12I 2.6331 no . .
C108 H13V 2.6861 no . .
C108 H13W 3.3294 no . .
C108 H13X 2.6448 no . .
C108 H38 2.5214 no . .
C109 H13G 3.3787 no . .
C109 H13H 2.7460 no . .
C109 H13I 2.7243 no . .
C109 H14A 3.3549 no . .
C109 H14B 2.6970 no . .
C109 H14C 2.6744 no . .
C109 H14D 2.7246 no . .
C109 H14E 3.3619 no . .
C109 H14F 2.6851 no . .
C109 H114 3.2754 no . .
C110 H36 2.6493 no . .
C110 H106 3.2364 no . .
C111 H94 2.6976 no . .
C111 H124 2.6877 no . .
C112 H89 3.2441 no . .
C112 H122 3.5077 no . .
C113 H79 3.2399 no . .
C113 H92 3.5291 no . .
C114 H102 2.5019 no . .
C115 H83 3.2448 no . .
C115 H120 3.5684 no . .
C116 H82 2.7034 no . .
C116 H118 2.6787 no . .
C117 H103 2.5957 no . .
C118 H12A 3.4313 no . .
C118 H12C 2.7971 no . .
C118 H13B 3.2473 no . .
C118 H13C 2.6451 no . .
C118 H82 3.2370 no . .
C118 H114 3.5355 no . .
C119 H73 3.2406 no . .
C120 H96 2.4341 no . .
C120 H127 3.2469 no . .
C121 H10A 2.6697 no . .
C121 H10B 3.3287 no . .
C121 H10C 2.6320 no . .
C121 H13V 3.3431 no . .
C121 H13W 2.6704 no . .
C121 H13X 2.6609 no . .
C121 H80 2.7007 no . .
C122 H73 2.4917 no . .
C122 H97 3.2557 no . .
C123 H92 3.2459 no . .
C124 H13P 2.6610 no . .
C124 H13Q 3.0011 no . .
C124 H14H 3.1483 no . .
C124 H56 2.6678 no . .
C124 H94 3.2258 no . .
C125 H13A 2.6471 no . .
C125 H13B 3.3391 no . .
C125 H13C 2.6936 no . .
C125 H13D 2.6452 no . .
C125 H13E 3.3191 no . .
C125 H13F 2.6340 no . .
C125 H118 3.0218 no . .
C126 H13J 3.3235 no . .
C126 H13K 2.6671 no . .
C126 H13L 2.6289 no . .
C126 H13M 2.6767 no . .
C126 H13N 3.3313 no . .
C126 H13O 2.6379 no . .
C126 H63 2.4856 no . .
C127 H120 3.2442 no . .
C128 H76 2.6603 no . .
C128 H91 3.2324 no . .
C129 H77 2.6982 no . .
C129 H132 2.6856 no . .
C130 H10A 3.3357 no . .
C130 H10B 2.6677 no . .
C130 H10C 2.6473 no . .
C130 H12G 2.6645 no . .
C130 H12H 3.3440 no . .
C130 H12I 2.6642 no . .
C130 H80 3.0351 no . .
C131 H12A 3.3391 no . .
C131 H12B 2.6528 no . .
C131 H12C 2.6886 no . .
C131 H13D 3.3288 no . .
C131 H13E 2.6716 no . .
C131 H13F 2.6424 no . .
C131 H118 2.7504 no . .
C132 H14B 3.4755 no . .
C132 H14C 2.8631 no . .
C132 H14D 3.2042 no . .
C132 H14F 2.6579 no . .
C132 H77 3.2238 no . .
C132 H102 3.5740 no . .
C133 H12D 2.6593 no . .
C133 H12E 3.3218 no . .
C133 H12F 2.6417 no . .
C133 H13M 3.3440 no . .
C133 H13N 2.6867 no . .
C133 H13O 2.6851 no . .
C133 H104 2.8109 no . .
C134 H12A 2.6455 no . .
C134 H12B 2.6400 no . .
C134 H12C 3.3168 no . .
C134 H13A 2.6577 no . .
C134 H13B 2.6616 no . .
C134 H13C 3.3268 no . .
C134 H82 2.5059 no . .
C135 H13S 2.6311 no . .
C135 H13T 3.3016 no . .
C135 H13U 2.6098 no . .
C135 H14G 3.3464 no . .
C135 H14H 2.7197 no . .
C135 H14I 2.6739 no . .
C135 H124 2.5736 no . .
C136 H13P 3.3048 no . .
C136 H13Q 2.6260 no . .
C136 H13R 2.6065 no . .
C136 H14G 2.6527 no . .
C136 H14H 3.3243 no . .
C136 H14I 2.6380 no . .
C136 H94 2.6440 no . .
C137 H88 2.9182 no . .
C137 H151 2.63(4) no . .
C137 H152 3.35(3) no . .
C137 H153 2.67(4) no . .
C137 H154 2.75(4) no . .
C137 H155 3.38(4) no . .
C137 H156 2.74(3) no . .
C138 H14A 2.6615 no . .
C138 H14B 2.6749 no . .
C138 H14C 3.3336 no . .
C138 H14D 2.6566 no . .
C138 H14E 2.6394 no . .
C138 H14F 3.3171 no . .
C138 H77 2.5174 no . .
C139 H12D 3.3323 no . .
C139 H12E 2.6593 no . .
C139 H12F 2.6536 no . .
C139 H13J 2.6844 no . .
C139 H13K 3.3466 no . .
C139 H13L 2.6808 no . .
C139 H104 2.9878 no . .
C140 H54 2.4297 no . .
C140 H150 3.37(3) no . .
C140 H154 2.65(3) no . .
C140 H156 3.41(3) no . .
C141 H13G 2.6500 no . .
C141 H13H 3.3398 no . .
C141 H13I 2.6704 no . .
C141 H14D 3.3495 no . .
C141 H14E 2.6625 no . .
C141 H14F 2.6863 no . .
C141 H132 3.0725 no . .
C142 H13G 2.6378 no . .
C142 H13H 2.6548 no . .
C142 H13I 3.3185 no . .
C142 H14A 2.6676 no . .
C142 H14B 3.3448 no . .
C142 H14C 2.6938 no . .
C142 H132 2.7388 no . .
C143 H13P 2.7105 no . .
C143 H13Q 3.3484 no . .
C143 H13R 2.6789 no . .
C143 H13S 3.3227 no . .
C143 H13T 2.6464 no . .
C143 H13U 2.6485 no . .
C143 H94 3.2555 no . .
C143 H124 3.4110 no . .
C144 H88 2.9833 no . .
C144 H148 3.38(2) no . .
C144 H149 2.74(3) no . .
C144 H150 2.67(3) no . .
C144 H151 3.33(3) no . .
C144 H152 2.65(3) no . .
C144 H153 2.68(3) no . .
C145 H88 2.4047 no . .
C145 H148 2.77(2) no . .
C145 H149 2.19(3) no . .
C145 H150 1.50(4) no . .
C145 H153 3.29(4) no . .
C146 H54 3.1029 no . .
C146 H88 3.5256 no . .
C146 H154 2.84(4) no . .
C146 H155 3.32(4) no . .
C146 H156 3.20(3) no . .
C147 H54 2.9435 no . .
C147 H148 3.58(3) no . .
C147 H149 3.02(4) no . .
C147 H150 3.42(3) no . .
H10A H12G 3.5723 no . .
H10A H12H 2.5069 no . .
H10A H12I 2.9263 no . .
H10A H13V 3.5846 no . .
H10A H13X 3.5437 no . .
H10A H38 2.4161 no . .
H10B H12H 3.5836 no . .
H10B H12I 3.5289 no . .
H10B H13V 2.5022 no . .
H10B H13W 3.5699 no . .
H10B H13X 2.9264 no . .
H10B H38 2.1880 no . .
H10C H12G 3.5202 no . .
H10C H12H 2.9432 no . .
H10C H12I 2.4142 no . .
H10C H13V 2.9577 no . .
H10C H13W 3.5345 no . .
H10C H13X 2.4360 no . .
H10C H38 3.4849 no . .
H12A H13A 3.5402 no . .
H12A H13C 3.5924 no . .
H12A H13D 2.4522 no . .
H12A H13E 3.5471 no . .
H12A H13F 2.9165 no . .
H12A H82 3.4966 no . .
H12A H118 3.5396 no . .
H12B H13A 2.4365 no . .
H12B H13B 3.5418 no . .
H12B H13C 2.9596 no . .
H12B H13D 2.9248 no . .
H12B H13E 3.5376 no . .
H12B H13F 2.4343 no . .
H12C H13A 2.9437 no . .
H12C H13B 3.5911 no . .
H12C H13C 2.5248 no . .
H12C H13D 3.5434 no . .
H12C H13F 3.5322 no . .
H12C H118 2.4850 no . .
H12D H13J 3.5643 no . .
H12D H13K 2.4842 no . .
H12D H13L 2.9146 no . .
H12D H13M 3.5718 no . .
H12D H13O 3.5396 no . .
H12D H63 2.3038 no . .
H12E H13K 3.5640 no . .
H12E H13L 3.5267 no . .
H12E H13M 2.4858 no . .
H12E H13N 3.5653 no . .
H12E H13O 2.9116 no . .
H12E H63 2.2239 no . .
H12F H13J 3.5329 no . .
H12F H13K 2.9447 no . .
H12F H13L 2.4243 no . .
H12F H13M 2.9604 no . .
H12F H13N 3.5426 no . .
H12F H13O 2.4382 no . .
H12F H63 3.4531 no . .
H12G H13V 3.5651 no . .
H12G H13W 2.4738 no . .
H12G H13X 2.9352 no . .
H12G H80 2.1171 no . .
H12H H13W 3.5684 no . .
H12H H13X 3.5610 no . .
H12H H80 3.0556 no . .
H12I H13V 3.5605 no . .
H12I H13W 2.9487 no . .
H12I H13X 2.4634 no . .
H12I H80 3.5535 no . .
H13A H13D 3.5483 no . .
H13A H13E 2.9585 no . .
H13A H13F 2.4489 no . .
H13A H118 3.5702 no . .
H13B H13D 3.5650 no . .
H13B H13E 2.4843 no . .
H13B H13F 2.9214 no . .
H13B H118 3.1637 no . .
H13C H13E 3.5649 no . .
H13C H13F 3.5409 no . .
H13C H118 2.1372 no . .
H13D H82 2.1974 no . .
H13E H82 2.3796 no . .
H13F H82 3.4719 no . .
H13G H14A 2.4532 no . .
H13G H14B 2.9391 no . .
H13G H14C 3.5444 no . .
H13G H14D 2.9294 no . .
H13G H14E 2.4350 no . .
H13G H14F 3.5323 no . .
H13G H77 3.4708 no . .
H13H H14A 3.5575 no . .
H13H H14B 3.5771 no . .
H13H H14D 2.4717 no . .
H13H H14E 2.9289 no . .
H13H H14F 3.5535 no . .
H13H H77 2.5041 no . .
H13I H14A 2.9491 no . .
H13I H14B 2.4893 no . .
H13I H14C 3.5663 no . .
H13I H14D 3.5561 no . .
H13I H14E 3.5349 no . .
H13I H77 2.1105 no . .
H13J H13M 3.5771 no . .
H13J H13N 2.5029 no . .
H13J H13O 2.9700 no . .
H13J H104 2.2290 no . .
H13K H13N 3.5817 no . .
H13K H13O 3.5789 no . .
H13K H104 3.2060 no . .
H13L H13M 3.5736 no . .
H13L H13N 2.9670 no . .
H13L H13O 2.4973 no . .
H13M H63 3.5787 no . .
H13M H104 3.4552 no . .
H13N H104 2.4511 no . .
H13P H13S 3.5356 no . .
H13P H13U 3.5102 no . .
H13P H14H 2.5600 no . .
H13P H14I 2.9727 no . .
H13P H56 3.5839 no . .
H13P H124 2.0515 no . .
H13Q H13S 2.4348 no . .
H13Q H13T 3.5293 no . .
H13Q H13U 2.8940 no . .
H13Q H14I 3.5635 no . .
H13Q H124 2.7282 no . .
H13R H13S 2.8969 no . .
H13R H13T 3.5043 no . .
H13R H13U 2.3913 no . .
H13R H14G 3.5617 no . .
H13R H14H 2.9942 no . .
H13R H14I 2.4768 no . .
H13R H124 3.4928 no . .
H13S H14G 3.5488 no . .
H13S H14I 3.5386 no . .
H13S H94 2.8722 no . .
H13T H14G 2.4556 no . .
H13T H14H 3.5494 no . .
H13T H14I 2.9128 no . .
H13T H94 2.0907 no . .
H13U H14G 2.9378 no . .
H13U H14H 3.5441 no . .
H13U H14I 2.4422 no . .
H13U H94 3.5427 no . .
H13V H38 3.4985 no . .
H13V H80 3.5422 no . .
H13W H80 2.5252 no . .
H14A H14D 3.5627 no . .
H14A H14E 2.4609 no . .
H14A H14F 2.9559 no . .
H14B H14E 3.5537 no . .
H14B H14F 3.5842 no . .
H14B H77 3.3380 no . .
H14B H132 3.5856 no . .
H14C H14D 3.5937 no . .
H14C H14E 2.9598 no . .
H14C H14F 2.5145 no . .
H14C H132 2.5563 no . .
H14D H132 3.1103 no . .
H14E H132 3.5803 no . .
H14F H132 2.1377 no . .
H14G H94 2.8145 no . .
H14H H124 3.0504 no . .
H24 H48 2.2862 no . .
H24 H83 2.0895 no . .
H28 H71 2.0823 no . .
H28 H80 2.2883 no . .
H36 H57 2.2833 no . .
H36 H110 2.0715 no . .
H38 H64 2.0794 no . .
H46 H64 2.2965 no . .
H46 H79 2.0970 no . .
H48 H63 2.0206 no . .
H54 H57 2.0184 no . .
H54 H151 2.3546 no . .
H54 H152 2.1995 no . .
H54 H153 3.4414 no . .
H54 H155 3.4853 no . .
H56 H117 2.3024 no . .
H56 H124 2.0755 no . .
H57 H152 3.5947 no . .
H62 H89 2.0686 no . .
H62 H101 2.2837 no . .
H71 H94 2.2920 no . .
H73 H112 2.3123 no . .
H73 H122 2.0342 no . .
H76 H78 2.2829 no . .
H76 H128 2.0803 no . .
H77 H101 2.0643 no . .
H78 H82 2.0553 no . .
H79 H105 2.3079 no . .
H81 H83 2.3085 no . .
H81 H115 2.3526 no . .
H87 H90 1.9939 no . .
H87 H104 2.2893 no . .
H88 H90 2.2982 no . .
H88 H148 3.3021 no . .
H88 H150 2.4206 no . .
H88 H155 3.4311 no . .
H88 H156 2.4987 no . .
H89 H119 2.3034 no . .
H91 H97 2.3393 no . .
H91 H122 2.3075 no . .
H92 H93 1.9810 no . .
H92 H98 2.3021 no . .
H93 H113 2.3023 no . .
H96 H115 2.2983 no . .
H96 H120 1.9808 no . .
H97 H128 2.3080 no . .
H98 H123 2.3450 no . .
H102 H114 2.0718 no . .
H102 H118 2.2925 no . .
H103 H117 2.0130 no . .
H103 H123 2.3257 no . .
H105 H113 2.3442 no . .
H106 H120 2.3075 no . .
H106 H127 2.3294 no . .
H110 H127 2.3070 no . .
H112 H119 2.3411 no . .
H114 H132 2.3028 no . .
H148 H151 2.53(5) no . .
H148 H153 3.06(5) no . .
H149 H151 2.69(5) no . .
H149 H152 3.43(5) no . .
H149 H153 2.29(6) no . .
H149 H154 2.62(5) no . .
H149 H156 3.12(4) no . .
H150 H151 3.60(4) no . .
H150 H153 3.56(5) no . .
H150 H154 2.99(5) no . .
H150 H156 2.53(5) no . .
H151 H154 3.54(4) no . .
H152 H154 2.88(5) no . .
H152 H155 2.51(4) no . .
H153 H154 2.45(5) no . .
H153 H155 3.04(4) no . .
C2 H38 3.5701 no . .
C4 H62 3.5975 no . 1_455
C4 H155 3.21(3) no . 1_455
C6 H112 3.1992 no . .
C7 H64 3.4008 no . .
C8 H73 3.5627 no . .
C11 H36 3.5148 no . .
C13 H73 3.2466 no . .
C14 H62 3.1006 no . 1_455
C15 H10A 3.0135 no . .
C15 H38 3.4660 no . .
C16 H57 3.4666 no . .
C17 H154 3.51(4) no . 1_455
C17 H155 3.53(4) no . 1_455
C18 H101 3.2434 no . 1_455
C19 H62 3.0025 no . 1_455
C20 H64 3.4115 no . .
C21 H112 3.5246 no . .
C21 H119 3.5235 no . .
C22 H93 3.5419 no . 1_655
C24 H12F 3.4637 no . 2_555
C24 H13O 3.3480 no . 2_555
C24 H73 3.3717 no . .
C27 H48 3.4430 no . .
C28 H87 3.5473 no . .
C28 H148 3.44(3) no . 2_565
C28 H150 2.92(3) no . 2_565
C28 H155 3.34(3) no . 1_455
C28 H156 3.22(3) no . 1_455
C29 H98 3.2175 no . 2_556
C29 H113 3.5690 no . 1_655
C30 H101 3.4795 no . 1_455
C30 H155 3.34(4) no . 1_455
C31 H10A 2.9320 no . .
C31 H12H 2.9007 no . .
C31 H62 3.2302 no . .
C31 H89 3.5946 no . .
C32 H48 3.3926 no . .
C32 H89 3.4742 no . 1_455
C33 H62 3.4754 no . 1_455
C36 H12C 3.4234 no . 2_566
C36 H13C 3.3950 no . 2_566
C36 H118 3.2934 no . 2_566
C37 H89 3.3661 no . .
C37 H119 3.5477 no . .
C38 H13I 3.2951 no . 1_455
C38 H155 3.46(4) no . 1_455
C39 H46 3.1216 no . .
C40 H12H 2.9494 no . .
C40 H62 3.3447 no . .
C40 H101 3.5818 no . .
C42 H12H 2.8693 no . .
C42 H62 3.4969 no . .
C42 H89 3.0326 no . .
C43 H110 3.4202 no . .
C44 H119 3.3422 no . .
C47 H98 3.2322 no . 2_556
C48 H12E 3.5542 no . 2_555
C48 H12F 3.1236 no . 2_555
C48 H112 3.1987 no . .
C50 H62 3.2347 no . 1_455
C50 H89 3.0424 no . 1_455
C53 H12D 3.2190 no . .
C53 H63 3.5808 no . .
C53 H89 3.0405 no . 1_455
C54 H10A 3.0405 no . .
C54 H12H 2.8818 no . .
C54 H62 3.1885 no . .
C54 H101 3.2406 no . .
C56 H13M 3.2011 no . 2_555
C56 H13P 3.4931 no . 2_455
C56 H13R 3.1547 no . 2_455
C56 H14I 3.5196 no . 2_455
C56 H48 3.5798 no . .
C57 H10A 3.0696 no . .
C57 H12C 3.1208 no . 2_566
C57 H13C 3.3075 no . 2_566
C58 H46 3.2109 no . .
C60 H24 3.1605 no . .
C60 H122 3.3459 no . 1_455
C61 H24 3.3759 no . .
C61 H122 3.3436 no . 1_455
C64 H14B 3.4045 no . 1_455
C64 H77 3.2359 no . 1_455
C64 H101 3.5230 no . 1_455
C65 H93 3.1433 no . 1_655
C65 H96 3.1729 no . .
C66 H36 3.3607 no . .
C66 H79 3.4888 no . 1_655
C67 H13C 3.2909 no . 2_566
C67 H79 3.3376 no . 1_655
C69 H24 3.3146 no . .
C70 H93 3.2105 no . 1_655
C71 H13K 3.3240 no . .
C71 H62 3.5199 no . 1_455
C71 H88 3.3269 no . 1_455
C71 H89 3.2262 no . 1_455
C71 H149 3.02(4) no . 2_565
C71 H150 3.39(4) no . 2_565
C71 H156 3.41(4) no . 1_455
C73 H13Q 3.5388 no . 2_555
C73 H13R 3.3323 no . 2_555
C74 H28 3.5917 no . .
C75 H13C 3.2449 no . 2_566
C75 H46 3.5308 no . 1_655
C76 H92 3.2526 no . 2_556
C76 H93 3.5415 no . 1_655
C76 H96 2.8264 no . .
C76 H113 3.3272 no . 1_655
C76 H115 3.1007 no . 2_556
C77 H13A 3.2048 no . 2_566
C77 H13B 3.3193 no . 2_566
C77 H13C 3.4261 no . 2_566
C77 H46 3.5533 no . 1_655
C77 H64 3.3463 no . 1_655
C78 H81 3.5083 no . 2_556
C78 H92 3.1813 no . 2_556
C78 H96 3.2883 no . .
C78 H98 2.8415 no . 2_556
C78 H113 3.2810 no . 1_655
C78 H115 3.1065 no . 2_556
C79 H106 3.5305 no . .
C79 H120 3.2020 no . .
C80 H87 3.3162 no . .
C80 H148 3.55(3) no . 2_565
C80 H150 3.00(3) no . 2_565
C80 H154 3.45(3) no . 1_455
C80 H155 3.48(4) no . 1_455
C80 H156 3.36(4) no . 1_455
C81 H13D 3.3297 no . 2_556
C81 H13E 3.4880 no . 2_556
C81 H78 2.9324 no . 2_556
C81 H82 3.4566 no . 2_556
C81 H92 3.5788 no . .
C82 H81 3.5662 no . 2_556
C82 H98 3.0261 no . 2_556
C82 H127 3.3225 no . .
C84 H120 3.2407 no . .
C87 H12I 3.2771 no . 2_565
C87 H14G 3.4799 no . 1_655
C87 H28 3.2492 no . .
C87 H80 3.5215 no . .
C88 H12H 3.0122 no . .
C88 H13W 3.4226 no . 2_565
C88 H62 3.4432 no . .
C88 H71 3.3342 no . 1_655
C88 H80 3.5885 no . 2_565
C88 H89 3.5455 no . .
C90 H12H 2.9676 no . .
C90 H13W 3.5170 no . 2_565
C90 H62 3.5166 no . .
C90 H89 2.9439 no . .
C92 H78 3.1999 no . 2_556
C92 H113 3.0538 no . 2_456
C93 H113 3.4043 no . 2_456
C94 H13K 3.0208 no . .
C94 H88 3.3913 no . 1_455
C94 H89 3.5253 no . 1_455
C94 H90 3.5347 no . 1_455
C94 H149 2.89(4) no . 2_565
C96 H76 3.3147 no . .
C96 H76 3.4181 no . 2_556
C96 H115 3.2617 no . 2_556
C97 H14E 3.5088 no . 1_545
C97 H105 3.5024 no . 2_556
C97 H106 3.3305 no . 2_556
C98 H13D 3.5798 no . 2_556
C98 H78 2.9719 no . 2_556
C98 H82 3.2798 no . 2_556
C98 H113 3.1220 no . 2_456
C100 H12D 3.4491 no . .
C100 H13K 3.0328 no . .
C100 H119 3.3073 no . 1_455
C101 H54 3.2532 no . .
C101 H57 3.5310 no . .
C101 H155 3.47(3) no . .
C102 H14C 3.4026 no . 2_666
C102 H110 3.4210 no . .
C103 H91 3.4113 no . 1_455
C103 H122 3.5334 no . 1_455
C104 H12I 3.0706 no . 2_565
C104 H14G 3.4581 no . 1_655
C104 H28 3.2516 no . .
C104 H148 3.42(3) no . 2_565
C105 H97 3.3944 no . 2_556
C105 H98 3.5752 no . 2_456
C105 H106 3.5535 no . .
C105 H120 3.5396 no . .
C105 H128 3.4400 no . 2_556
C106 H79 3.2528 no . .
C106 H97 3.5172 no . 2_556
C107 H127 3.1990 no . .
C108 H12A 3.3991 no . 2_566
C108 H12B 3.0701 no . 2_566
C108 H12C 3.2535 no . 2_566
C108 H13I 3.5900 no . 1_455
C109 H13A 3.4806 no . 2_566
C109 H13B 3.0406 no . 2_566
C110 H46 3.3570 no . .
C112 H13P 3.2770 no . 2_555
C112 H13Q 3.1407 no . 2_555
C112 H13R 3.2250 no . 2_555
C113 H92 3.5773 no . 2_456
C113 H93 3.3752 no . 2_456
C113 H98 3.4177 no . 2_456
C113 H128 3.1330 no . 2_556
C114 H13B 3.5071 no . 2_566
C114 H14C 3.3252 no . 2_666
C114 H79 3.5690 no . 1_655
C114 H132 3.4433 no . 2_666
C115 H76 3.4762 no . .
C115 H76 3.0311 no . 2_556
C115 H78 2.9491 no . 2_556
C115 H96 3.3894 no . 2_556
C115 H115 3.5217 no . 2_556
C115 H128 3.3947 no . .
C117 H13M 3.0154 no . 2_555
C117 H13O 3.4749 no . 2_555
C117 H13R 2.9455 no . 2_455
C117 H14I 3.1639 no . 2_455
C117 H122 3.3866 no . 1_455
C118 H14A 3.4498 no . 2_666
C118 H14C 3.5908 no . 2_666
C118 H36 3.3769 no . 2_566
C118 H102 3.4648 no . 2_566
C118 H110 3.5759 no . 2_566
C118 H127 3.5559 no . .
C119 H14H 3.2076 no . 1_655
C119 H124 3.5475 no . 1_655
C120 H46 3.4357 no . .
C120 H79 3.3284 no . .
C121 H12G 3.2864 no . 2_565
C121 H87 3.2140 no . 2_565
C121 H104 3.2786 no . 2_565
C121 H148 3.28(3) no . .
C123 H12A 3.5024 no . 2_556
C123 H13D 3.3978 no . 2_556
C123 H91 3.4963 no . 1_455
C124 H12D 2.9218 no . .
C124 H13K 3.4617 no . .
C124 H89 3.4133 no . 1_455
C124 H119 3.1092 no . 1_455
C125 H10A 3.2612 no . 2_566
C125 H10B 3.4043 no . 2_566
C125 H10C 3.0585 no . 2_566
C125 H14A 3.2838 no . 2_666
C125 H57 3.1352 no . 2_566
C126 H12E 3.3838 no . 2_555
C126 H13Q 3.2812 no . .
C126 H48 3.0938 no . 2_555
C127 H13B 3.3970 no . .
C128 H93 3.4310 no . 1_655
C128 H113 3.3803 no . 2_556
C128 H115 3.3613 no . .
C130 H13T 3.0503 no . 2_465
C130 H14G 3.3661 no . 2_465
C130 H94 3.5958 no . 2_465
C130 H154 3.07(4) no . 1_455
C131 H14D 3.4282 no . 2_566
C131 H57 3.1782 no . 2_566
C131 H127 3.3123 no . .
C132 H13B 3.1762 no . 2_566
C132 H127 3.4188 no . 2_566
C132 H132 3.3148 no . 2_666
C133 H13S 3.0997 no . .
C133 H148 3.41(3) no . 2_565
C133 H149 3.20(3) no . 2_565
C134 H81 2.9597 no . 2_556
C135 H56 3.2935 no . 2_455
C135 H112 2.9963 no . 2_555
C135 H117 3.3408 no . 2_455
C136 H13K 3.4588 no . .
C136 H13V 3.5032 no . 2_465
C136 H153 3.49(4) no . 2_565
C137 H12I 3.5838 no . .
C137 H13J 3.2953 no . 2_565
C137 H13K 3.4417 no . 2_565
C137 H28 2.8221 no . 2_565
C137 H71 3.1662 no . 2_565
C137 H80 3.2016 no . 2_565
C137 H94 3.4217 no . 2_565
C138 H10B 3.1147 no . 1_655
C138 H13V 3.5311 no . 1_655
C138 H152 3.54(4) no . .
C139 H14I 3.2383 no . 1_655
C139 H24 3.4563 no . 2_555
C139 H103 3.5014 no . 2_555
C139 H117 3.2371 no . 2_555
C140 H12B 3.5402 no . 2_566
C140 H13A 3.2309 no . 2_566
C140 H13H 3.3667 no . .
C141 H12C 3.4855 no . 2_666
C141 H64 3.4861 no . 1_655
C141 H114 3.3950 no . 2_666
C142 H13B 3.3889 no . 2_566
C142 H97 3.1932 no . 1_565
C142 H105 3.4791 no . 2_566
C142 H106 3.5130 no . 2_566
C143 H13M 3.4026 no . 1_455
C143 H13N 3.5386 no . 1_455
C143 H13X 3.4748 no . 2_465
C143 H56 3.4794 no . 2_455
C143 H117 3.2219 no . 2_455
C143 H119 3.0526 no . 1_455
C144 H13V 3.4470 no . 1_655
C144 H71 3.2835 no . 1_655
C144 H101 3.5441 no . .
C145 H71 3.3202 no . 1_655
C145 H71 3.1964 no . 2_565
C145 H88 3.3509 no . 2_665
C145 H94 3.3437 no . 2_565
C145 H150 3.16(3) no . 2_665
C145 H156 2.78(3) no . 2_665
C146 H12I 3.4422 no . .
C146 H13J 2.8046 no . 2_565
C146 H13K 3.2745 no . 2_565
C147 H13H 3.3325 no . .
C147 H13I 3.4081 no . .
C147 H13V 3.4150 no . 1_655
C147 H77 3.3401 no . .
C147 H101 2.8153 no . .
H10A C15 3.0135 no . .
H10A C31 2.9320 no . .
H10A C54 3.0405 no . .
H10A C57 3.0696 no . .
H10A C125 3.2612 no . 2_566
H10A H12A 3.5067 no . 2_566
H10A H12B 2.8472 no . 2_566
H10A H12C 2.9387 no . 2_566
H10A H54 2.9392 no . .
H10A H57 2.8827 no . .
H10B C125 3.4043 no . 2_566
H10B C138 3.1147 no . 1_455
H10B H12A 3.2178 no . 2_566
H10B H12B 3.3248 no . 2_566
H10B H12C 3.1026 no . 2_566
H10B H13G 2.7047 no . 1_455
H10B H13I 2.6517 no . 1_455
H10B H14A 3.3240 no . 1_455
H10B H14B 3.2778 no . 1_455
H10C C125 3.0585 no . 2_566
H10C H12A 2.9362 no . 2_566
H10C H12B 2.5780 no . 2_566
H10C H12C 3.1722 no . 2_566
H10C H104 3.5779 no . 2_565
H12A C108 3.3991 no . 2_566
H12A C123 3.5024 no . 2_556
H12A H10A 3.5067 no . 2_566
H12A H10B 3.2178 no . 2_566
H12A H10C 2.9362 no . 2_566
H12A H14A 2.8696 no . 2_666
H12A H123 2.7021 no . 2_556
H12B C108 3.0701 no . 2_566
H12B C140 3.5402 no . 2_566
H12B H10A 2.8472 no . 2_566
H12B H10B 3.3248 no . 2_566
H12B H10C 2.5780 no . 2_566
H12B H54 3.1428 no . 2_566
H12B H57 2.9380 no . 2_566
H12B H151 2.7541 no . 2_566
H12B H152 3.5823 no . 2_566
H12C C36 3.4234 no . 2_566
H12C C57 3.1208 no . 2_566
H12C C108 3.2535 no . 2_566
H12C C141 3.4855 no . 2_666
H12C H10A 2.9387 no . 2_566
H12C H10B 3.1026 no . 2_566
H12C H10C 3.1722 no . 2_566
H12C H14A 2.8228 no . 2_666
H12C H14B 3.3100 no . 2_666
H12C H36 3.1359 no . 2_566
H12C H57 2.5590 no . 2_566
H12D C53 3.2190 no . .
H12D C100 3.4491 no . .
H12D C124 2.9218 no . .
H12D H12E 3.5304 no . 2_555
H12D H13Q 2.9061 no . .
H12D H124 2.9170 no . .
H12E C48 3.5542 no . 2_555
H12E C126 3.3838 no . 2_555
H12E H12D 3.5304 no . 2_555
H12E H12E 2.4821 no . 2_555
H12E H48 2.7123 no . 2_555
H12E H63 2.9025 no . 2_555
H12F C24 3.4637 no . 2_555
H12F C48 3.1236 no . 2_555
H12F H13Q 2.7906 no . .
H12F H24 3.2237 no . 2_555
H12F H48 2.6085 no . 2_555
H12F H63 3.5923 no . 2_555
H12F H112 2.9084 no . 2_555
H12G C121 3.2864 no . 2_565
H12G H12G 2.5224 no . 2_565
H12G H12H 3.2910 no . 2_565
H12G H80 3.3252 no . 2_565
H12G H87 3.4332 no . .
H12G H87 2.7752 no . 2_565
H12G H104 3.5274 no . 2_565
H12H C31 2.9007 no . .
H12H C40 2.9494 no . .
H12H C42 2.8693 no . .
H12H C54 2.8818 no . .
H12H C88 3.0122 no . .
H12H C90 2.9676 no . .
H12H H12G 3.2910 no . 2_565
H12H H54 3.4105 no . .
H12H H87 3.3106 no . .
H12H H90 3.5559 no . .
H12H H148 3.0948 no . .
H12I C87 3.2771 no . 2_565
H12I C104 3.0706 no . 2_565
H12I C137 3.5838 no . .
H12I C146 3.4422 no . .
H12I H80 3.5227 no . 2_565
H12I H87 2.7685 no . 2_565
H12I H104 2.3480 no . 2_565
H12I H148 2.6368 no . .
H13A C77 3.2048 no . 2_566
H13A C109 3.4806 no . 2_566
H13A C140 3.2309 no . 2_566
H13A H13H 3.0899 no . 2_566
H13A H14D 3.3906 no . 2_566
H13A H54 3.2212 no . 2_566
H13A H57 2.9714 no . 2_566
H13A H77 3.2691 no . 2_566
H13A H151 3.0778 no . 2_566
H13A H152 2.6527 no . 2_566
H13A H153 3.5972 no . 2_566
H13B C77 3.3193 no . 2_566
H13B C109 3.0406 no . 2_566
H13B C114 3.5071 no . 2_566
H13B C127 3.3970 no . .
H13B C132 3.1762 no . 2_566
H13B C142 3.3889 no . 2_566
H13B H13H 3.5158 no . 2_566
H13B H14D 2.6463 no . 2_566
H13B H14F 3.5738 no . 2_566
H13B H127 2.4960 no . .
H13B H132 3.5659 no . 2_566
H13C C36 3.3950 no . 2_566
H13C C57 3.3075 no . 2_566
H13C C67 3.2909 no . 2_566
H13C C75 3.2449 no . 2_566
H13C C77 3.4261 no . 2_566
H13C H36 2.8056 no . 2_566
H13C H57 2.6222 no . 2_566
H13C H102 3.5415 no . 2_566
H13C H127 3.5849 no . .
H13D C81 3.3297 no . 2_556
H13D C98 3.5798 no . 2_556
H13D C123 3.3978 no . 2_556
H13D H81 2.4933 no . 2_556
H13D H83 3.3343 no . 2_556
H13D H98 3.4947 no . 2_556
H13D H123 3.1899 no . 2_556
H13E C81 3.4880 no . 2_556
H13E H14D 3.1598 no . 2_566
H13E H81 2.5836 no . 2_556
H13E H106 3.1961 no . .
H13E H127 3.3087 no . .
H13F H81 3.4681 no . 2_556
H13F H151 3.3070 no . 2_566
H13G H10B 2.7047 no . 1_655
H13G H13V 3.1925 no . 1_655
H13H C140 3.3667 no . .
H13H C147 3.3325 no . .
H13H H13A 3.0899 no . 2_566
H13H H13B 3.5158 no . 2_566
H13H H152 2.7724 no . .
H13H H153 3.0106 no . .
H13I C38 3.2951 no . 1_655
H13I C108 3.5900 no . 1_655
H13I C147 3.4081 no . .
H13I H10B 2.6517 no . 1_655
H13I H13V 3.1886 no . 1_655
H13I H38 2.8017 no . 1_655
H13I H64 3.0905 no . 1_655
H13I H152 3.4318 no . .
H13J C137 3.2953 no . 2_565
H13J C146 2.8046 no . 2_565
H13J H13S 3.5671 no . .
H13J H148 2.7150 no . 2_565
H13J H149 2.8759 no . 2_565
H13J H151 3.0054 no . 2_565
H13J H153 3.4435 no . 2_565
H13K C71 3.3240 no . .
H13K C94 3.0208 no . .
H13K C100 3.0328 no . .
H13K C124 3.4617 no . .
H13K C136 3.4588 no . .
H13K C137 3.4417 no . 2_565
H13K C146 3.2745 no . 2_565
H13K H13Q 3.2945 no . .
H13K H13S 2.6945 no . .
H13K H28 3.4806 no . .
H13K H94 3.3595 no . .
H13K H148 3.2255 no . 2_565
H13K H149 2.6696 no . 2_565
H13L H13Q 3.1460 no . .
H13L H13S 2.6618 no . .
H13M C56 3.2011 no . 2_555
H13M C117 3.0154 no . 2_555
H13M C143 3.4026 no . 1_655
H13M H14H 3.2979 no . 1_655
H13M H14I 2.7433 no . 1_655
H13M H24 3.5997 no . 2_555
H13M H48 3.3272 no . 2_555
H13M H56 3.0700 no . 2_555
H13M H103 3.5403 no . 2_555
H13M H117 2.7109 no . 2_555
H13N C143 3.5386 no . 1_655
H13N H14G 3.5000 no . 1_655
H13N H14I 2.8385 no . 1_655
H13N H103 3.1483 no . 2_555
H13N H117 3.2345 no . 2_555
H13O C24 3.3480 no . 2_555
H13O C117 3.4749 no . 2_555
H13O H24 2.5577 no . 2_555
H13O H48 3.1727 no . 2_555
H13O H83 3.5144 no . 2_555
H13O H103 3.2494 no . 2_555
H13O H117 3.2511 no . 2_555
H13P C56 3.4931 no . 2_455
H13P C112 3.2770 no . 2_555
H13P H13P 3.5175 no . 2_455
H13P H56 2.8589 no . 2_455
H13P H112 2.8779 no . 2_555
H13P H117 3.5830 no . 2_455
H13P H124 3.3810 no . 2_455
H13Q C73 3.5388 no . 2_555
H13Q C112 3.1407 no . 2_555
H13Q C126 3.2812 no . .
H13Q H12D 2.9061 no . .
H13Q H12F 2.7906 no . .
H13Q H13K 3.2945 no . .
H13Q H13L 3.1460 no . .
H13Q H73 3.2881 no . 2_555
H13Q H112 2.5458 no . 2_555
H13R C56 3.1547 no . 2_455
H13R C73 3.3323 no . 2_555
H13R C112 3.2250 no . 2_555
H13R C117 2.9455 no . 2_455
H13R H56 2.8924 no . 2_455
H13R H73 3.2381 no . 2_555
H13R H112 3.0781 no . 2_555
H13R H117 2.5116 no . 2_455
H13R H122 2.8848 no . 2_555
H13S C133 3.0997 no . .
H13S H13J 3.5671 no . .
H13S H13K 2.6945 no . .
H13S H13L 2.6618 no . .
H13S H149 3.4291 no . 2_565
H13S H153 3.0193 no . 2_565
H13T C130 3.0503 no . 2_465
H13T H13V 2.6139 no . 2_465
H13T H13W 3.1403 no . 2_465
H13T H13X 2.9012 no . 2_465
H13T H149 3.4431 no . 2_565
H13T H153 3.0935 no . 2_565
H13T H154 3.3520 no . 2_565
H13U H91 3.1906 no . 2_555
H13U H103 3.4236 no . 2_455
H13U H117 3.3633 no . 2_455
H13V C136 3.5032 no . 2_465
H13V C138 3.5311 no . 1_455
H13V C144 3.4470 no . 1_455
H13V C147 3.4150 no . 1_455
H13V H13G 3.1925 no . 1_455
H13V H13I 3.1886 no . 1_455
H13V H13T 2.6139 no . 2_465
H13V H94 3.4803 no . 2_465
H13V H154 2.5322 no . 1_455
H13V H155 3.5119 no . 1_455
H13W C88 3.4226 no . 2_565
H13W C90 3.5170 no . 2_565
H13W H13T 3.1403 no . 2_465
H13W H14G 3.2978 no . 2_465
H13W H87 3.4030 no . 2_565
H13W H88 2.8215 no . 2_565
H13W H90 3.0040 no . 2_565
H13W H94 3.0694 no . 2_465
H13W H154 2.7669 no . 1_455
H13X C143 3.4748 no . 2_465
H13X H13T 2.9012 no . 2_465
H13X H14G 2.6937 no . 2_465
H13X H14I 3.4704 no . 2_465
H13X H87 3.3788 no . 2_565
H13X H90 3.5526 no . 2_565
H13X H104 3.0029 no . 2_565
H14A C118 3.4498 no . 2_666
H14A C125 3.2838 no . 2_666
H14A H10B 3.3240 no . 1_655
H14A H12A 2.8696 no . 2_666
H14A H12C 2.8228 no . 2_666
H14A H118 3.5431 no . 2_666
H14B C64 3.4045 no . 1_655
H14B H10B 3.2778 no . 1_655
H14B H12C 3.3100 no . 2_666
H14B H38 3.2890 no . 1_655
H14B H46 3.4969 no . 1_655
H14B H64 2.5559 no . 1_655
H14C C102 3.4026 no . 2_666
H14C C114 3.3252 no . 2_666
H14C C118 3.5908 no . 2_666
H14C H102 3.3602 no . 2_666
H14C H114 2.4296 no . 2_666
H14D C131 3.4282 no . 2_566
H14D H13A 3.3906 no . 2_566
H14D H13B 2.6463 no . 2_566
H14D H13E 3.1598 no . 2_566
H14D H97 2.9311 no . 1_565
H14D H106 3.0873 no . 2_566
H14D H127 3.2657 no . 2_566
H14E C97 3.5088 no . 1_565
H14E H91 3.3025 no . 1_565
H14E H97 2.7746 no . 1_565
H14E H105 3.0913 no . 2_566
H14E H123 3.3071 no . 1_665
H14F H13B 3.5738 no . 2_566
H14F H79 3.4516 no . 2_566
H14F H97 3.3739 no . 1_565
H14F H105 2.9989 no . 2_566
H14F H106 3.1570 no . 2_566
H14F H114 3.5673 no . 2_666
H14F H127 3.2840 no . 2_566
H14G C87 3.4799 no . 1_455
H14G C104 3.4581 no . 1_455
H14G C130 3.3661 no . 2_465
H14G H13N 3.5000 no . 1_455
H14G H13W 3.2978 no . 2_465
H14G H13X 2.6937 no . 2_465
H14G H87 3.5425 no . 1_455
H14G H90 2.9486 no . 1_455
H14G H104 3.4924 no . 1_455
H14G H119 3.0886 no . 1_455
H14H C119 3.2076 no . 1_455
H14H H13M 3.2979 no . 1_455
H14H H56 3.0913 no . 2_455
H14H H117 3.4854 no . 2_455
H14H H119 2.2780 no . 1_455
H14I C56 3.5196 no . 2_455
H14I C117 3.1639 no . 2_455
H14I C139 3.2383 no . 1_455
H14I H13M 2.7433 no . 1_455
H14I H13N 2.8385 no . 1_455
H14I H13X 3.4704 no . 2_465
H14I H56 3.0865 no . 2_455
H14I H103 3.2705 no . 2_455
H14I H117 2.3464 no . 2_455
H24 C60 3.1605 no . .
H24 C61 3.3759 no . .
H24 C69 3.3146 no . .
H24 C139 3.4563 no . 2_555
H24 H12F 3.2237 no . 2_555
H24 H13M 3.5997 no . 2_555
H24 H13O 2.5577 no . 2_555
H28 C74 3.5917 no . .
H28 C87 3.2492 no . .
H28 C104 3.2516 no . .
H28 C137 2.8221 no . 2_565
H28 H13K 3.4806 no . .
H28 H87 3.5288 no . .
H28 H104 3.5485 no . .
H28 H148 2.7300 no . 2_565
H28 H149 2.8491 no . 2_565
H28 H150 2.4145 no . 2_565
H28 H156 3.3451 no . 1_455
H36 C11 3.5148 no . .
H36 C66 3.3607 no . .
H36 C118 3.3769 no . 2_566
H36 H12C 3.1359 no . 2_566
H36 H13C 2.8056 no . 2_566
H36 H118 2.4353 no . 2_566
H38 C2 3.5701 no . .
H38 C15 3.4660 no . .
H38 H13I 2.8017 no . 1_455
H38 H14B 3.2890 no . 1_455
H46 C39 3.1216 no . .
H46 C58 3.2109 no . .
H46 C75 3.5308 no . 1_455
H46 C77 3.5533 no . 1_455
H46 C110 3.3570 no . .
H46 C120 3.4357 no . .
H46 H14B 3.4969 no . 1_455
H48 C27 3.4430 no . .
H48 C32 3.3926 no . .
H48 C56 3.5798 no . .
H48 C126 3.0938 no . 2_555
H48 H12E 2.7123 no . 2_555
H48 H12F 2.6085 no . 2_555
H48 H13M 3.3272 no . 2_555
H48 H13O 3.1727 no . 2_555
H48 H112 3.3770 no . .
H54 C101 3.2532 no . .
H54 H10A 2.9392 no . .
H54 H12B 3.1428 no . 2_566
H54 H12H 3.4105 no . .
H54 H13A 3.2212 no . 2_566
H54 H62 3.5939 no . .
H54 H101 3.0139 no . .
H56 C135 3.2935 no . 2_455
H56 C143 3.4794 no . 2_455
H56 H13M 3.0700 no . 2_555
H56 H13P 2.8589 no . 2_455
H56 H13R 2.8924 no . 2_455
H56 H14H 3.0913 no . 2_455
H56 H14I 3.0865 no . 2_455
H57 C16 3.4666 no . .
H57 C101 3.5310 no . .
H57 C125 3.1352 no . 2_566
H57 C131 3.1782 no . 2_566
H57 H10A 2.8827 no . .
H57 H12B 2.9380 no . 2_566
H57 H12C 2.5590 no . 2_566
H57 H13A 2.9714 no . 2_566
H57 H13C 2.6222 no . 2_566
H57 H118 3.5477 no . 2_566
H62 C4 3.5975 no . 1_655
H62 C14 3.1006 no . 1_655
H62 C19 3.0025 no . 1_655
H62 C31 3.2302 no . .
H62 C33 3.4754 no . 1_655
H62 C40 3.3447 no . .
H62 C42 3.4969 no . .
H62 C50 3.2347 no . 1_655
H62 C54 3.1885 no . .
H62 C71 3.5199 no . 1_655
H62 C88 3.4432 no . .
H62 C90 3.5166 no . .
H62 H54 3.5939 no . .
H62 H71 3.4939 no . 1_655
H62 H155 3.2936 no . .
H63 C53 3.5808 no . .
H63 H12E 2.9025 no . 2_555
H63 H12F 3.5923 no . 2_555
H64 C7 3.4008 no . .
H64 C20 3.4115 no . .
H64 C77 3.3463 no . 1_455
H64 C141 3.4861 no . 1_455
H64 H13I 3.0905 no . 1_455
H64 H14B 2.5559 no . 1_455
H64 H77 3.0658 no . 1_455
H71 C88 3.3342 no . 1_455
H71 C137 3.1662 no . 2_565
H71 C144 3.2835 no . 1_455
H71 C145 3.3202 no . 1_455
H71 C145 3.1964 no . 2_565
H71 H62 3.4939 no . 1_455
H71 H88 2.8704 no . 1_455
H71 H149 2.7993 no . 2_565
H71 H150 2.7118 no . 2_565
H71 H155 3.2033 no . 1_455
H71 H156 2.4845 no . 1_455
H73 C8 3.5627 no . .
H73 C13 3.2466 no . .
H73 C24 3.3717 no . .
H73 H13Q 3.2881 no . 2_555
H73 H13R 3.2381 no . 2_555
H76 C96 3.3147 no . .
H76 C96 3.4181 no . 2_556
H76 C115 3.4762 no . .
H76 C115 3.0311 no . 2_556
H76 H92 2.9107 no . 2_556
H76 H96 2.8495 no . .
H76 H96 3.3605 no . 2_556
H76 H113 3.5935 no . 1_655
H76 H115 3.1569 no . .
H76 H115 2.6935 no . 2_556
H76 H120 3.5768 no . 2_556
H77 C64 3.2359 no . 1_655
H77 C147 3.3401 no . .
H77 H13A 3.2691 no . 2_566
H77 H64 3.0658 no . 1_655
H77 H152 2.9505 no . .
H77 H155 3.5991 no . .
H78 C81 2.9324 no . 2_556
H78 C92 3.1999 no . 2_556
H78 C98 2.9719 no . 2_556
H78 C115 2.9491 no . 2_556
H78 H81 2.6003 no . 2_556
H78 H92 2.8196 no . 2_556
H78 H96 3.5392 no . .
H78 H98 2.4031 no . 2_556
H78 H113 3.5759 no . 1_655
H78 H115 2.6588 no . 2_556
H79 C66 3.4888 no . 1_455
H79 C67 3.3376 no . 1_455
H79 C106 3.2528 no . .
H79 C114 3.5690 no . 1_455
H79 C120 3.3284 no . .
H79 H14F 3.4516 no . 2_566
H79 H106 3.3743 no . .
H79 H120 3.4742 no . .
H80 C87 3.5215 no . .
H80 C88 3.5885 no . 2_565
H80 C137 3.2016 no . 2_565
H80 H12G 3.3252 no . 2_565
H80 H12I 3.5227 no . 2_565
H80 H87 3.1629 no . .
H80 H88 3.1752 no . 2_565
H80 H148 2.9580 no . 2_565
H80 H150 2.5557 no . 2_565
H80 H156 3.5509 no . 1_455
H81 C78 3.5083 no . 2_556
H81 C82 3.5662 no . 2_556
H81 C134 2.9597 no . 2_556
H81 H13D 2.4933 no . 2_556
H81 H13E 2.5836 no . 2_556
H81 H13F 3.4681 no . 2_556
H81 H78 2.6003 no . 2_556
H81 H82 2.6256 no . 2_556
H82 C81 3.4566 no . 2_556
H82 C98 3.2798 no . 2_556
H82 H81 2.6256 no . 2_556
H82 H98 2.6619 no . 2_556
H82 H127 3.5788 no . .
H83 H13D 3.3343 no . 2_556
H83 H13O 3.5144 no . 2_555
H87 C28 3.5473 no . .
H87 C80 3.3162 no . .
H87 C121 3.2140 no . 2_565
H87 H12G 3.4332 no . .
H87 H12G 2.7752 no . 2_565
H87 H12H 3.3106 no . .
H87 H12I 2.7685 no . 2_565
H87 H13W 3.4030 no . 2_565
H87 H13X 3.3788 no . 2_565
H87 H14G 3.5425 no . 1_655
H87 H28 3.5288 no . .
H87 H80 3.1629 no . .
H88 C71 3.3269 no . 1_655
H88 C94 3.3913 no . 1_655
H88 C145 3.3509 no . 2_665
H88 H13W 2.8215 no . 2_565
H88 H71 2.8704 no . 1_655
H88 H80 3.1752 no . 2_565
H88 H94 2.9739 no . 1_655
H88 H156 3.5838 no . 2_665
H89 C31 3.5946 no . .
H89 C32 3.4742 no . 1_655
H89 C37 3.3661 no . .
H89 C42 3.0326 no . .
H89 C50 3.0424 no . 1_655
H89 C53 3.0405 no . 1_655
H89 C71 3.2262 no . 1_655
H89 C88 3.5455 no . .
H89 C90 2.9439 no . .
H89 C94 3.5253 no . 1_655
H89 C124 3.4133 no . 1_655
H89 H90 3.0251 no . .
H90 C94 3.5347 no . 1_655
H90 H12H 3.5559 no . .
H90 H13W 3.0040 no . 2_565
H90 H13X 3.5526 no . 2_565
H90 H14G 2.9486 no . 1_655
H90 H89 3.0251 no . .
H90 H94 3.3125 no . 1_655
H90 H119 3.3298 no . .
H91 C103 3.4113 no . 1_655
H91 C123 3.4963 no . 1_655
H91 H13U 3.1906 no . 2_555
H91 H14E 3.3025 no . 1_545
H91 H103 3.4524 no . 1_655
H91 H123 3.5666 no . 1_655
H92 C76 3.2526 no . 2_556
H92 C78 3.1813 no . 2_556
H92 C81 3.5788 no . .
H92 C113 3.5773 no . 2_456
H92 H76 2.9107 no . 2_556
H92 H78 2.8196 no . 2_556
H92 H113 2.6516 no . 2_456
H93 C22 3.5419 no . 1_455
H93 C65 3.1433 no . 1_455
H93 C70 3.2105 no . 1_455
H93 C76 3.5415 no . 1_455
H93 C113 3.3752 no . 2_456
H93 C128 3.4310 no . 1_455
H93 H93 3.3800 no . 2_456
H93 H113 2.5749 no . 2_456
H93 H128 3.5003 no . 1_455
H94 C130 3.5958 no . 2_465
H94 C137 3.4217 no . 2_565
H94 C145 3.3437 no . 2_565
H94 H13K 3.3595 no . .
H94 H13V 3.4803 no . 2_465
H94 H13W 3.0694 no . 2_465
H94 H88 2.9739 no . 1_455
H94 H90 3.3125 no . 1_455
H94 H149 2.5796 no . 2_565
H94 H150 3.5314 no . 2_565
H94 H154 3.1059 no . 2_565
H96 C65 3.1729 no . .
H96 C76 2.8264 no . .
H96 C78 3.2883 no . .
H96 C115 3.3894 no . 2_556
H96 H76 2.8495 no . .
H96 H76 3.3605 no . 2_556
H96 H78 3.5392 no . .
H96 H115 2.4826 no . 2_556
H97 C105 3.3944 no . 2_556
H97 C106 3.5172 no . 2_556
H97 C142 3.1932 no . 1_545
H97 H14D 2.9311 no . 1_545
H97 H14E 2.7746 no . 1_545
H97 H14F 3.3739 no . 1_545
H97 H105 2.8813 no . 2_556
H97 H106 2.5936 no . 2_556
H98 C29 3.2175 no . 2_556
H98 C47 3.2322 no . 2_556
H98 C78 2.8415 no . 2_556
H98 C82 3.0261 no . 2_556
H98 C105 3.5752 no . 2_456
H98 C113 3.4177 no . 2_456
H98 H13D 3.4947 no . 2_556
H98 H78 2.4031 no . 2_556
H98 H82 2.6619 no . 2_556
H98 H105 3.0943 no . 2_456
H98 H113 2.7605 no . 2_456
H101 C18 3.2434 no . 1_655
H101 C30 3.4795 no . 1_655
H101 C40 3.5818 no . .
H101 C54 3.2406 no . .
H101 C64 3.5230 no . 1_655
H101 C144 3.5441 no . .
H101 C147 2.8153 no . .
H101 H54 3.0139 no . .
H101 H152 2.8645 no . .
H101 H155 2.6526 no . .
H102 C118 3.4648 no . 2_566
H102 H13C 3.5415 no . 2_566
H102 H14C 3.3602 no . 2_666
H102 H102 3.4275 no . 2_566
H102 H110 3.0107 no . 2_566
H102 H118 3.1612 no . 2_566
H102 H127 3.4979 no . 2_566
H103 C139 3.5014 no . 2_555
H103 H13M 3.5403 no . 2_555
H103 H13N 3.1483 no . 2_555
H103 H13O 3.2494 no . 2_555
H103 H13U 3.4236 no . 2_455
H103 H14I 3.2705 no . 2_455
H103 H91 3.4524 no . 1_455
H103 H122 3.5546 no . 1_455
H104 C121 3.2786 no . 2_565
H104 H10C 3.5779 no . 2_565
H104 H12G 3.5274 no . 2_565
H104 H12I 2.3480 no . 2_565
H104 H13X 3.0029 no . 2_565
H104 H14G 3.4924 no . 1_655
H104 H28 3.5485 no . .
H104 H148 2.9359 no . 2_565
H105 C97 3.5024 no . 2_556
H105 C142 3.4791 no . 2_566
H105 H14E 3.0913 no . 2_566
H105 H14F 2.9989 no . 2_566
H105 H97 2.8813 no . 2_556
H105 H98 3.0943 no . 2_456
H105 H106 3.3893 no . .
H105 H128 3.5397 no . 2_556
H106 C79 3.5305 no . .
H106 C97 3.3305 no . 2_556
H106 C105 3.5535 no . .
H106 C142 3.5130 no . 2_566
H106 H13E 3.1961 no . .
H106 H14D 3.0873 no . 2_566
H106 H14F 3.1570 no . 2_566
H106 H79 3.3743 no . .
H106 H97 2.5936 no . 2_556
H106 H105 3.3893 no . .
H106 H128 3.3382 no . 2_556
H110 C43 3.4202 no . .
H110 C102 3.4210 no . .
H110 C118 3.5759 no . 2_566
H110 H102 3.0107 no . 2_566
H110 H118 2.8912 no . 2_566
H112 C6 3.1992 no . .
H112 C21 3.5246 no . .
H112 C48 3.1987 no . .
H112 C135 2.9963 no . 2_555
H112 H12F 2.9084 no . 2_555
H112 H13P 2.8779 no . 2_555
H112 H13Q 2.5458 no . 2_555
H112 H13R 3.0781 no . 2_555
H112 H48 3.3770 no . .
H113 C29 3.5690 no . 1_455
H113 C76 3.3272 no . 1_455
H113 C78 3.2810 no . 1_455
H113 C92 3.0538 no . 2_456
H113 C93 3.4043 no . 2_456
H113 C98 3.1220 no . 2_456
H113 C128 3.3803 no . 2_556
H113 H76 3.5935 no . 1_455
H113 H78 3.5759 no . 1_455
H113 H92 2.6516 no . 2_456
H113 H93 2.5749 no . 2_456
H113 H98 2.7605 no . 2_456
H113 H113 3.5267 no . 2_456
H113 H128 3.0465 no . 2_556
H114 C141 3.3950 no . 2_666
H114 H14C 2.4296 no . 2_666
H114 H14F 3.5673 no . 2_666
H114 H132 3.0922 no . 2_666
H115 C76 3.1007 no . 2_556
H115 C78 3.1065 no . 2_556
H115 C96 3.2617 no . 2_556
H115 C115 3.5217 no . 2_556
H115 C128 3.3613 no . .
H115 H76 3.1569 no . .
H115 H76 2.6935 no . 2_556
H115 H78 2.6588 no . 2_556
H115 H96 2.4826 no . 2_556
H115 H115 3.0421 no . 2_556
H115 H120 3.1838 no . 2_556
H115 H128 3.0803 no . .
H117 C135 3.3408 no . 2_455
H117 C139 3.2371 no . 2_555
H117 C143 3.2219 no . 2_455
H117 H13M 2.7109 no . 2_555
H117 H13N 3.2345 no . 2_555
H117 H13O 3.2511 no . 2_555
H117 H13P 3.5830 no . 2_455
H117 H13R 2.5116 no . 2_455
H117 H13U 3.3633 no . 2_455
H117 H14H 3.4854 no . 2_455
H117 H14I 2.3464 no . 2_455
H117 H122 3.2934 no . 1_455
H118 C36 3.2934 no . 2_566
H118 H14A 3.5431 no . 2_666
H118 H36 2.4353 no . 2_566
H118 H57 3.5477 no . 2_566
H118 H102 3.1612 no . 2_566
H118 H110 2.8912 no . 2_566
H119 C21 3.5235 no . .
H119 C37 3.5477 no . .
H119 C44 3.3422 no . .
H119 C100 3.3073 no . 1_655
H119 C124 3.1092 no . 1_655
H119 C143 3.0526 no . 1_655
H119 H14G 3.0886 no . 1_655
H119 H14H 2.2780 no . 1_655
H119 H90 3.3298 no . .
H119 H124 3.1671 no . 1_655
H120 C79 3.2020 no . .
H120 C84 3.2407 no . .
H120 C105 3.5396 no . .
H120 H76 3.5768 no . 2_556
H120 H79 3.4742 no . .
H120 H115 3.1838 no . 2_556
H120 H128 3.0629 no . 2_556
H122 C60 3.3459 no . 1_655
H122 C61 3.3436 no . 1_655
H122 C103 3.5334 no . 1_655
H122 C117 3.3866 no . 1_655
H122 H13R 2.8848 no . 2_555
H122 H103 3.5546 no . 1_655
H122 H117 3.2934 no . 1_655
H123 H12A 2.7021 no . 2_556
H123 H13D 3.1899 no . 2_556
H123 H14E 3.3071 no . 1_445
H123 H91 3.5666 no . 1_455
H124 C119 3.5475 no . 1_455
H124 H12D 2.9170 no . .
H124 H13P 3.3810 no . 2_455
H124 H119 3.1671 no . 1_455
H127 C82 3.3225 no . .
H127 C107 3.1990 no . .
H127 C118 3.5559 no . .
H127 C131 3.3123 no . .
H127 C132 3.4188 no . 2_566
H127 H13B 2.4960 no . .
H127 H13C 3.5849 no . .
H127 H13E 3.3087 no . .
H127 H14D 3.2657 no . 2_566
H127 H14F 3.2840 no . 2_566
H127 H82 3.5788 no . .
H127 H102 3.4979 no . 2_566
H127 H132 3.1977 no . 2_566
H128 C105 3.4400 no . 2_556
H128 C113 3.1330 no . 2_556
H128 C115 3.3947 no . .
H128 H93 3.5003 no . 1_655
H128 H105 3.5397 no . 2_556
H128 H106 3.3382 no . 2_556
H128 H113 3.0465 no . 2_556
H128 H115 3.0803 no . .
H128 H120 3.0629 no . 2_556
H132 C114 3.4433 no . 2_666
H132 C132 3.3148 no . 2_666
H132 H13B 3.5659 no . 2_566
H132 H114 3.0922 no . 2_666
H132 H127 3.1977 no . 2_566
H132 H132 2.8371 no . 2_666
H148 C28 3.44(3) no . 2_565
H148 C80 3.55(3) no . 2_565
H148 C104 3.42(3) no . 2_565
H148 C121 3.28(3) no . .
H148 C133 3.41(3) no . 2_565
H148 H12H 3.0948 no . .
H148 H12I 2.6368 no . .
H148 H13J 2.7150 no . 2_565
H148 H13K 3.2255 no . 2_565
H148 H28 2.7300 no . 2_565
H148 H80 2.9580 no . 2_565
H148 H104 2.9359 no . 2_565
H149 C71 3.02(4) no . 2_565
H149 C94 2.89(4) no . 2_565
H149 C133 3.20(3) no . 2_565
H149 H13J 2.8759 no . 2_565
H149 H13K 2.6696 no . 2_565
H149 H13S 3.4291 no . 2_565
H149 H13T 3.4431 no . 2_565
H149 H28 2.8491 no . 2_565
H149 H71 2.7993 no . 2_565
H149 H94 2.5796 no . 2_565
H150 C28 2.92(3) no . 2_565
H150 C71 3.39(4) no . 2_565
H150 C80 3.00(3) no . 2_565
H150 C145 3.16(3) no . 2_665
H150 H28 2.4145 no . 2_565
H150 H71 2.7118 no . 2_565
H150 H80 2.5557 no . 2_565
H150 H94 3.5314 no . 2_565
H150 H156 2.82(4) no . 2_665
H151 H12B 2.7541 no . 2_566
H151 H13A 3.0778 no . 2_566
H151 H13F 3.3070 no . 2_566
H151 H13J 3.0054 no . 2_565
H152 C138 3.54(4) no . .
H152 H12B 3.5823 no . 2_566
H152 H13A 2.6527 no . 2_566
H152 H13H 2.7724 no . .
H152 H13I 3.4318 no . .
H152 H77 2.9505 no . .
H152 H101 2.8645 no . .
H153 C136 3.49(4) no . 2_565
H153 H13A 3.5972 no . 2_566
H153 H13H 3.0106 no . .
H153 H13J 3.4435 no . 2_565
H153 H13S 3.0193 no . 2_565
H153 H13T 3.0935 no . 2_565
H154 C17 3.51(4) no . 1_655
H154 C80 3.45(3) no . 1_655
H154 C130 3.07(4) no . 1_655
H154 H13T 3.3520 no . 2_565
H154 H13V 2.5322 no . 1_655
H154 H13W 2.7669 no . 1_655
H154 H94 3.1059 no . 2_565
H155 C4 3.21(3) no . 1_655
H155 C17 3.53(4) no . 1_655
H155 C28 3.34(3) no . 1_655
H155 C30 3.34(4) no . 1_655
H155 C38 3.46(4) no . 1_655
H155 C80 3.48(4) no . 1_655
H155 C101 3.47(3) no . .
H155 H13V 3.5119 no . 1_655
H155 H62 3.2936 no . .
H155 H71 3.2033 no . 1_655
H155 H77 3.5991 no . .
H155 H101 2.6526 no . .
H156 C28 3.22(3) no . 1_655
H156 C71 3.41(4) no . 1_655
H156 C80 3.36(4) no . 1_655
H156 C145 2.78(3) no . 2_665
H156 H28 3.3451 no . 1_655
H156 H71 2.4845 no . 1_655
H156 H80 3.5509 no . 1_655
H156 H88 3.5838 no . 2_665
H156 H150 2.82(4) no . 2_665
H156 H156 3.31(4) no . 2_665

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

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

#==============================================================================
#     End of CIF
#==============================================================================


_database_code_depnum_ccdc_archive 'CCDC 979047'
#######################################################################
#
#                 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_a14366

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H16 F4'
_chemical_formula_sum            'C40 H16 F4'
_chemical_formula_weight         572.53

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   16.62(2)
_cell_length_b                   3.748(4)
_cell_length_c                   19.26(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.595(19)
_cell_angle_gamma                90.00
_cell_volume                     1156(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9132
_exptl_absorpt_correction_T_max  0.9988
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7937
_diffrn_reflns_av_R_equivalents  0.1252
_diffrn_reflns_av_sigmaI/netI    0.1511
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         25.02
_reflns_number_total             2047
_reflns_number_gt                974
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2047
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2169
_refine_ls_R_factor_gt           0.1242
_refine_ls_wR_factor_ref         0.3990
_refine_ls_wR_factor_gt          0.3558
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_restrained_S_all      1.200
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1851(5) -0.234(2) 0.4221(4) 0.041(2) Uani 1 1 d . . .
C2 C 0.1213(5) -0.136(2) 0.4505(5) 0.050(2) Uani 1 1 d . A .
H2 H 0.0649 -0.1762 0.4241 0.060 Uiso 1 1 calc R . .
C3 C 0.1391(5) 0.019(2) 0.5174(4) 0.046(2) Uani 1 1 d . . .
C4 C 0.2202(5) 0.060(2) 0.5580(5) 0.048(2) Uani 1 1 d . A .
H4 H 0.2313 0.1619 0.6047 0.057 Uiso 1 1 calc R . .
C5 C 0.2867(5) -0.0489(19) 0.5309(4) 0.036(2) Uani 1 1 d . . .
C6 C 0.2699(5) -0.1912(19) 0.4611(5) 0.041(2) Uani 1 1 d . A .
C7 C 0.3361(4) -0.2439(18) 0.4275(4) 0.0334(19) Uani 1 1 d . . .
C8 C 0.4174(4) -0.1209(18) 0.4631(4) 0.0313(19) Uani 1 1 d . . .
C9 C 0.4346(5) 0.0007(18) 0.5370(4) 0.0311(18) Uani 1 1 d . . .
C10 C 0.3727(5) -0.0029(19) 0.5732(4) 0.0332(19) Uani 1 1 d . A .
C11 C 0.5181(5) 0.1131(17) 0.5722(4) 0.0315(19) Uani 1 1 d . . .
C12 C 0.5367(5) 0.2400(17) 0.6450(4) 0.0342(19) Uani 1 1 d . . .
C13 C 0.6138(5) 0.4021(19) 0.6750(4) 0.041(2) Uani 1 1 d . A .
H13 H 0.6237 0.5151 0.7207 0.049 Uiso 1 1 calc R . .
C14 C 0.6745(5) 0.4019(19) 0.6406(4) 0.040(2) Uani 1 1 d . . .
H14 H 0.7263 0.5128 0.6631 0.048 Uiso 1 1 calc R A .
C15 C 0.4755(5) 0.1722(19) 0.6854(4) 0.037(2) Uani 1 1 d . A .
C16 C 0.3960(4) 0.0381(18) 0.6515(4) 0.0326(19) Uani 1 1 d . . .
C17 C 0.3440(5) -0.083(2) 0.6937(5) 0.046(2) Uani 1 1 d . A .
H17 H 0.2926 -0.1978 0.6713 0.055 Uiso 1 1 calc R . .
C18 C 0.3673(6) -0.037(2) 0.7662(5) 0.051(2) Uani 1 1 d . . .
C19 C 0.4426(6) 0.120(2) 0.8020(5) 0.051(2) Uani 1 1 d . A .
H19 H 0.4576 0.1573 0.8526 0.061 Uiso 1 1 calc R . .
C20 C 0.4942(5) 0.220(2) 0.7610(4) 0.042(2) Uani 1 1 d . . .
F1 F 0.1660(5) -0.362(3) 0.3503(5) 0.055(3) Uani 0.50 1 d P A 1
F2 F 0.0817(5) 0.142(3) 0.5403(5) 0.054(3) Uani 0.50 1 d P A 1
F3 F 0.3208(6) -0.162(3) 0.7997(5) 0.053(3) Uani 0.50 1 d P A 1
F4 F 0.5714(6) 0.348(3) 0.7938(4) 0.056(3) Uani 0.50 1 d P A 1
H1 H 0.1703 -0.3480 0.3748 0.068 Uiso 0.50 1 d PR A 2
H3 H 0.0980 0.1128 0.5352 0.068 Uiso 0.50 1 d PR A 2
H18 H 0.3325 -0.1260 0.7947 0.068 Uiso 0.50 1 d PR A 2
H20 H 0.5487 0.3323 0.7869 0.068 Uiso 0.50 1 d PR A 2


_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 1.367(11) . ?
C1 C6 1.416(10) . ?
C1 F1 1.418(11) . ?
C1 H1 0.9762 . ?
C2 C3 1.371(11) . ?
C2 H2 0.9500 . ?
C3 F2 1.243(10) . ?
C3 C4 1.373(11) . ?
C3 H3 0.9138 . ?
C4 C5 1.403(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.403(10) . ?
C5 C10 1.454(10) . ?
C6 C7 1.432(10) . ?
C7 C14 1.407(10) 3_656 ?
C7 C8 1.417(9) . ?
C8 C11 1.416(10) 3_656 ?
C8 C9 1.449(10) . ?
C9 C10 1.387(10) . ?
C9 C11 1.434(10) . ?
C10 C16 1.461(10) . ?
C11 C8 1.416(10) 3_656 ?
C11 C12 1.434(10) . ?
C12 C13 1.395(10) . ?
C12 C15 1.459(11) . ?
C13 C14 1.348(10) . ?
C13 H13 0.9500 . ?
C14 C7 1.407(10) 3_656 ?
C14 H14 0.9500 . ?
C15 C16 1.401(10) . ?
C15 C20 1.416(10) . ?
C16 C17 1.413(10) . ?
C17 C18 1.356(11) . ?
C17 H17 0.9500 . ?
C18 F3 1.225(10) . ?
C18 C19 1.389(12) . ?
C18 H18 0.9556 . ?
C19 C20 1.364(10) . ?
C19 H19 0.9500 . ?
C20 F4 1.355(11) . ?
C20 H20 1.0014 . ?
F1 H1 0.4619 . ?
F2 H3 0.3309 . ?
F3 H18 0.2763 . ?
F4 H20 0.3684 . ?

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
C2 C1 C6 121.7(8) . . ?
C2 C1 F1 119.2(7) . . ?
C6 C1 F1 119.0(8) . . ?
C2 C1 H1 117.6 . . ?
C6 C1 H1 120.6 . . ?
F1 C1 H1 6.6 . . ?
C1 C2 C3 119.6(8) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
F2 C3 C2 120.0(9) . . ?
F2 C3 C4 119.0(9) . . ?
C2 C3 C4 120.9(8) . . ?
F2 C3 H3 1.5 . . ?
C2 C3 H3 121.5 . . ?
C4 C3 H3 117.5 . . ?
C3 C4 C5 120.4(8) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 119.5(7) . . ?
C4 C5 C10 120.8(7) . . ?
C6 C5 C10 119.6(7) . . ?
C5 C6 C1 117.7(8) . . ?
C5 C6 C7 120.4(7) . . ?
C1 C6 C7 121.4(8) . . ?
C14 C7 C8 116.8(7) 3_656 . ?
C14 C7 C6 124.1(7) 3_656 . ?
C8 C7 C6 119.0(7) . . ?
C11 C8 C7 121.4(7) 3_656 . ?
C11 C8 C9 119.4(7) 3_656 . ?
C7 C8 C9 119.2(7) . . ?
C10 C9 C11 121.3(7) . . ?
C10 C9 C8 120.9(7) . . ?
C11 C9 C8 117.8(7) . . ?
C9 C10 C5 118.1(7) . . ?
C9 C10 C16 119.4(7) . . ?
C5 C10 C16 122.6(7) . . ?
C8 C11 C12 118.1(7) 3_656 . ?
C8 C11 C9 122.7(7) 3_656 . ?
C12 C11 C9 119.1(7) . . ?
C13 C12 C11 118.8(7) . . ?
C13 C12 C15 123.3(7) . . ?
C11 C12 C15 117.8(7) . . ?
C14 C13 C12 121.4(8) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C7 122.5(7) . 3_656 ?
C13 C14 H14 118.8 . . ?
C7 C14 H14 118.8 3_656 . ?
C16 C15 C20 116.4(7) . . ?
C16 C15 C12 121.2(7) . . ?
C20 C15 C12 122.3(7) . . ?
C15 C16 C17 119.5(7) . . ?
C15 C16 C10 118.3(7) . . ?
C17 C16 C10 121.9(7) . . ?
C18 C17 C16 120.2(8) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
F3 C18 C17 116.6(10) . . ?
F3 C18 C19 121.0(10) . . ?
C17 C18 C19 122.3(9) . . ?
F3 C18 H18 3.3 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 117.9 . . ?
C20 C19 C18 117.0(8) . . ?
C20 C19 H19 121.5 . . ?
C18 C19 H19 121.5 . . ?
F4 C20 C19 119.4(8) . . ?
F4 C20 C15 116.3(8) . . ?
C19 C20 C15 124.2(8) . . ?
F4 C20 H20 5.2 . . ?
C19 C20 H20 116.9 . . ?
C15 C20 H20 119.0 . . ?
C1 F1 H1 14.1 . . ?
C3 F2 H3 4.3 . . ?
C18 F3 H18 11.7 . . ?
C20 F4 H20 14.1 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.123
_database_code_depnum_ccdc_archive 'CCDC 979048'
#######################################################################
#
#                 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_ch14043

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H14 F6'
_chemical_formula_sum            'C40 H14 F6'
_chemical_formula_weight         608.51

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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1513(11)
_cell_length_b                   12.238(2)
_cell_length_c                   14.932(3)
_cell_angle_alpha                74.975(3)
_cell_angle_beta                 86.091(3)
_cell_angle_gamma                73.556(3)
_cell_volume                     1210.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9338
_exptl_absorpt_correction_T_max  0.9962
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10022
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4188
_reflns_number_gt                2237
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0921P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4188
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1835
_refine_ls_wR_factor_gt          0.1248
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4084(6) -0.3558(3) 0.7063(3) 0.0401(10) Uani 1 1 d . . .
C2 C 0.3595(6) -0.3768(3) 0.7978(3) 0.0435(10) Uani 1 1 d . . .
C3 C 0.2602(6) -0.2834(3) 0.8337(2) 0.0375(9) Uani 1 1 d . . .
C4 C 0.2193(5) -0.1719(3) 0.7796(2) 0.0342(9) Uani 1 1 d . . .
H4 H 0.1499 -0.1100 0.8044 0.041 Uiso 1 1 calc R . .
C5 C 0.2799(5) -0.1475(3) 0.6863(2) 0.0285(8) Uani 1 1 d . . .
C6 C 0.3655(5) -0.2427(3) 0.6451(2) 0.0323(9) Uani 1 1 d . . .
C7 C 0.3853(5) -0.2212(3) 0.5450(2) 0.0300(8) Uani 1 1 d . . .
C8 C 0.3139(5) -0.1051(3) 0.4904(2) 0.0292(8) Uani 1 1 d . . .
C9 C 0.2491(5) -0.0064(3) 0.5327(2) 0.0280(8) Uani 1 1 d . . .
C10 C 0.2463(5) -0.0273(3) 0.6294(2) 0.0278(8) Uani 1 1 d . . .
C11 C 0.4590(5) -0.3120(3) 0.4995(2) 0.0376(10) Uani 1 1 d . . .
H11 H 0.5190 -0.3875 0.5342 0.045 Uiso 1 1 calc R . .
C12 C 0.4446(5) -0.2918(3) 0.4066(2) 0.0376(9) Uani 1 1 d . . .
H12 H 0.4916 -0.3546 0.3794 0.045 Uiso 1 1 calc R . .
C13 C 0.3610(5) -0.1792(3) 0.3495(2) 0.0304(9) Uani 1 1 d . . .
C14 C 0.3082(5) -0.0840(3) 0.3911(2) 0.0269(8) Uani 1 1 d . . .
C15 C 0.2551(5) 0.0350(3) 0.3335(2) 0.0274(8) Uani 1 1 d . . .
C16 C 0.2593(5) 0.0554(3) 0.2366(2) 0.0311(9) Uani 1 1 d . . .
C17 C 0.2672(5) -0.0415(3) 0.1952(2) 0.0316(9) Uani 1 1 d . . .
C18 C 0.3242(5) -0.1586(3) 0.2512(2) 0.0325(9) Uani 1 1 d . . .
C19 C 0.3333(5) -0.2512(3) 0.2105(2) 0.0394(10) Uani 1 1 d . . .
H19 H 0.3751 -0.3281 0.2465 0.047 Uiso 1 1 calc R . .
C20 C 0.2827(6) -0.2325(3) 0.1197(3) 0.0437(10) Uani 1 1 d . . .
H20 H 0.2935 -0.2957 0.0941 0.052 Uiso 1 1 calc R . .
C21 C 0.2152(6) -0.1176(3) 0.0667(3) 0.0445(10) Uani 1 1 d . . .
H21 H 0.1750 -0.1036 0.0059 0.053 Uiso 1 1 calc R . .
C22 C 0.2074(5) -0.0249(3) 0.1034(2) 0.0387(10) Uani 1 1 d . . .
H22 H 0.1612 0.0513 0.0667 0.046 Uiso 1 1 calc R . .
C23 C 0.2533(5) 0.1730(3) 0.1806(2) 0.0323(9) Uani 1 1 d . . .
C24 C 0.3218(5) 0.1957(3) 0.0879(2) 0.0408(10) Uani 1 1 d . . .
H24 H 0.3788 0.1328 0.0620 0.049 Uiso 1 1 calc R . .
C25 C 0.3061(6) 0.3078(3) 0.0357(3) 0.0480(11) Uani 1 1 d . . .
H25 H 0.3498 0.3203 -0.0252 0.058 Uiso 1 1 calc R . .
C26 C 0.2247(6) 0.4030(4) 0.0739(3) 0.0486(11) Uani 1 1 d . . .
H26 H 0.2079 0.4794 0.0376 0.058 Uiso 1 1 calc R . .
C27 C 0.1698(6) 0.3840(3) 0.1644(3) 0.0451(10) Uani 1 1 d . . .
H27 H 0.1199 0.4482 0.1897 0.054 Uiso 1 1 calc R . .
C28 C 0.1864(5) 0.2698(3) 0.2209(2) 0.0340(9) Uani 1 1 d . . .
C29 C 0.1447(5) 0.2475(3) 0.3200(2) 0.0308(9) Uani 1 1 d . . .
C30 C 0.1985(5) 0.1321(3) 0.3762(2) 0.0289(8) Uani 1 1 d . . .
C31 C 0.1871(5) 0.1119(3) 0.4749(2) 0.0266(8) Uani 1 1 d . . .
C32 C 0.1135(5) 0.2078(3) 0.5154(2) 0.0305(8) Uani 1 1 d . . .
C33 C 0.0413(5) 0.3209(3) 0.4560(2) 0.0374(9) Uani 1 1 d . . .
H33 H -0.0194 0.3838 0.4815 0.045 Uiso 1 1 calc R . .
C34 C 0.0585(5) 0.3401(3) 0.3622(3) 0.0388(10) Uani 1 1 d . . .
H34 H 0.0122 0.4161 0.3252 0.047 Uiso 1 1 calc R . .
C35 C 0.1297(5) 0.1883(3) 0.6150(2) 0.0309(9) Uani 1 1 d . . .
C36 C 0.2099(5) 0.0722(3) 0.6707(2) 0.0283(8) Uani 1 1 d . . .
C37 C 0.2653(5) 0.0579(3) 0.7632(2) 0.0318(9) Uani 1 1 d . . .
H37 H 0.3301 -0.0167 0.7980 0.038 Uiso 1 1 calc R . .
C38 C 0.2264(6) 0.1499(3) 0.8020(2) 0.0388(9) Uani 1 1 d . . .
C39 C 0.1347(6) 0.2613(3) 0.7516(3) 0.0417(10) Uani 1 1 d . . .
C40 C 0.0898(6) 0.2789(3) 0.6609(3) 0.0408(10) Uani 1 1 d . . .
F1 F 0.5006(4) -0.45314(18) 0.67638(15) 0.0712(9) Uani 1 1 d . . .
F2 F 0.4027(4) -0.48766(18) 0.85119(15) 0.0671(8) Uani 1 1 d . . .
F3 F 0.2009(3) -0.30632(18) 0.92219(14) 0.0525(6) Uani 1 1 d . . .
F4 F 0.2820(3) 0.13498(18) 0.88991(14) 0.0528(7) Uani 1 1 d . . .
F5 F 0.0962(4) 0.35296(19) 0.79087(15) 0.0695(8) Uani 1 1 d . . .
F6 F 0.0045(4) 0.39248(18) 0.61684(15) 0.0701(8) Uani 1 1 d . . .


_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 F1 1.358(4) . ?
C1 C2 1.365(5) . ?
C1 C6 1.410(5) . ?
C2 F2 1.344(4) . ?
C2 C3 1.379(5) . ?
C3 F3 1.343(4) . ?
C3 C4 1.355(5) . ?
C4 C5 1.411(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.423(5) . ?
C5 C10 1.456(4) . ?
C6 C7 1.454(4) . ?
C7 C11 1.409(4) . ?
C7 C8 1.410(4) . ?
C8 C14 1.439(4) . ?
C8 C9 1.453(5) . ?
C9 C10 1.400(4) . ?
C9 C31 1.441(4) . ?
C10 C36 1.456(4) . ?
C11 C12 1.350(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.407(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.407(4) . ?
C13 C18 1.453(4) . ?
C14 C15 1.444(4) . ?
C15 C16 1.403(4) . ?
C15 C30 1.439(5) . ?
C16 C17 1.458(5) . ?
C16 C23 1.456(4) . ?
C17 C22 1.411(4) . ?
C17 C18 1.419(4) . ?
C18 C19 1.403(5) . ?
C19 C20 1.372(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.388(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.368(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.416(5) . ?
C23 C24 1.420(5) . ?
C24 C25 1.368(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.391(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.361(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.410(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.459(5) . ?
C29 C30 1.403(4) . ?
C29 C34 1.409(5) . ?
C30 C31 1.431(4) . ?
C31 C32 1.413(4) . ?
C32 C33 1.411(5) . ?
C32 C35 1.451(4) . ?
C33 C34 1.362(5) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C40 1.403(5) . ?
C35 C36 1.426(4) . ?
C36 C37 1.415(4) . ?
C37 C38 1.349(5) . ?
C37 H37 0.9300 . ?
C38 F4 1.350(4) . ?
C38 C39 1.372(5) . ?
C39 F5 1.350(4) . ?
C39 C40 1.362(5) . ?
C40 F6 1.355(4) . ?

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
F1 C1 C2 115.1(3) . . ?
F1 C1 C6 121.2(3) . . ?
C2 C1 C6 123.7(4) . . ?
F2 C2 C1 120.0(4) . . ?
F2 C2 C3 120.8(3) . . ?
C1 C2 C3 119.1(3) . . ?
F3 C3 C4 121.3(4) . . ?
F3 C3 C2 118.4(3) . . ?
C4 C3 C2 120.4(4) . . ?
C3 C4 C5 121.4(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 119.2(3) . . ?
C4 C5 C10 121.6(3) . . ?
C6 C5 C10 119.1(3) . . ?
C1 C6 C5 115.6(3) . . ?
C1 C6 C7 123.8(3) . . ?
C5 C6 C7 120.2(3) . . ?
C11 C7 C8 118.3(3) . . ?
C11 C7 C6 123.1(3) . . ?
C8 C7 C6 118.4(3) . . ?
C7 C8 C14 119.4(3) . . ?
C7 C8 C9 121.1(3) . . ?
C14 C8 C9 119.5(3) . . ?
C10 C9 C31 120.6(3) . . ?
C10 C9 C8 119.6(3) . . ?
C31 C9 C8 119.9(3) . . ?
C9 C10 C36 118.9(3) . . ?
C9 C10 C5 119.5(3) . . ?
C36 C10 C5 121.6(3) . . ?
C12 C11 C7 121.5(3) . . ?
C12 C11 H11 119.2 . . ?
C7 C11 H11 119.2 . . ?
C11 C12 C13 122.3(3) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C14 C13 C12 117.7(3) . . ?
C14 C13 C18 119.6(3) . . ?
C12 C13 C18 122.8(3) . . ?
C13 C14 C8 120.1(3) . . ?
C13 C14 C15 119.6(3) . . ?
C8 C14 C15 120.2(3) . . ?
C16 C15 C30 120.4(3) . . ?
C16 C15 C14 120.1(3) . . ?
C30 C15 C14 119.5(3) . . ?
C15 C16 C17 119.0(3) . . ?
C15 C16 C23 118.8(3) . . ?
C17 C16 C23 122.2(3) . . ?
C22 C17 C18 117.4(3) . . ?
C22 C17 C16 123.4(3) . . ?
C18 C17 C16 119.0(3) . . ?
C19 C18 C17 118.6(3) . . ?
C19 C18 C13 121.8(3) . . ?
C17 C18 C13 119.5(3) . . ?
C20 C19 C18 122.5(3) . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C19 C20 C21 118.8(4) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C22 C21 C20 120.5(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C17 122.0(3) . . ?
C21 C22 H22 119.0 . . ?
C17 C22 H22 119.0 . . ?
C28 C23 C24 117.5(3) . . ?
C28 C23 C16 119.2(3) . . ?
C24 C23 C16 123.2(3) . . ?
C25 C24 C23 121.8(4) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 119.9(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 122.0(4) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C27 C28 C23 118.6(3) . . ?
C27 C28 C29 122.4(3) . . ?
C23 C28 C29 118.9(3) . . ?
C30 C29 C34 118.5(3) . . ?
C30 C29 C28 120.0(3) . . ?
C34 C29 C28 121.5(3) . . ?
C29 C30 C31 120.0(3) . . ?
C29 C30 C15 119.4(3) . . ?
C31 C30 C15 120.6(3) . . ?
C32 C31 C30 119.9(3) . . ?
C32 C31 C9 120.2(3) . . ?
C30 C31 C9 119.9(3) . . ?
C33 C32 C31 118.1(3) . . ?
C33 C32 C35 122.5(3) . . ?
C31 C32 C35 119.2(3) . . ?
C34 C33 C32 121.5(3) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C33 C34 C29 121.5(3) . . ?
C33 C34 H34 119.2 . . ?
C29 C34 H34 119.2 . . ?
C40 C35 C36 116.0(3) . . ?
C40 C35 C32 124.0(3) . . ?
C36 C35 C32 119.6(3) . . ?
C37 C36 C35 118.7(3) . . ?
C37 C36 C10 121.8(3) . . ?
C35 C36 C10 119.4(3) . . ?
C38 C37 C36 121.5(3) . . ?
C38 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
F4 C38 C37 120.8(3) . . ?
F4 C38 C39 118.7(3) . . ?
C37 C38 C39 120.5(3) . . ?
F5 C39 C40 120.4(3) . . ?
F5 C39 C38 120.2(3) . . ?
C40 C39 C38 119.4(3) . . ?
F6 C40 C39 114.7(3) . . ?
F6 C40 C35 121.9(3) . . ?
C39 C40 C35 123.5(3) . . ?

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
F1 C1 C2 F2 -0.1(6) . . . . ?
C6 C1 C2 F2 178.8(3) . . . . ?
F1 C1 C2 C3 -178.1(3) . . . . ?
C6 C1 C2 C3 0.9(6) . . . . ?
F2 C2 C3 F3 -2.6(6) . . . . ?
C1 C2 C3 F3 175.3(3) . . . . ?
F2 C2 C3 C4 179.3(3) . . . . ?
C1 C2 C3 C4 -2.8(6) . . . . ?
F3 C3 C4 C5 -179.4(3) . . . . ?
C2 C3 C4 C5 -1.3(6) . . . . ?
C3 C4 C5 C6 7.4(5) . . . . ?
C3 C4 C5 C10 -176.4(3) . . . . ?
F1 C1 C6 C5 -176.1(3) . . . . ?
C2 C1 C6 C5 5.0(6) . . . . ?
F1 C1 C6 C7 10.3(6) . . . . ?
C2 C1 C6 C7 -168.6(4) . . . . ?
C4 C5 C6 C1 -8.8(5) . . . . ?
C10 C5 C6 C1 174.9(3) . . . . ?
C4 C5 C6 C7 164.9(3) . . . . ?
C10 C5 C6 C7 -11.4(5) . . . . ?
C1 C6 C7 C11 -3.3(6) . . . . ?
C5 C6 C7 C11 -176.5(3) . . . . ?
C1 C6 C7 C8 171.8(3) . . . . ?
C5 C6 C7 C8 -1.4(5) . . . . ?
C11 C7 C8 C14 3.5(5) . . . . ?
C6 C7 C8 C14 -171.8(3) . . . . ?
C11 C7 C8 C9 -175.4(3) . . . . ?
C6 C7 C8 C9 9.2(5) . . . . ?
C7 C8 C9 C10 -3.9(5) . . . . ?
C14 C8 C9 C10 177.1(3) . . . . ?
C7 C8 C9 C31 176.5(3) . . . . ?
C14 C8 C9 C31 -2.4(5) . . . . ?
C31 C9 C10 C36 -9.8(5) . . . . ?
C8 C9 C10 C36 170.7(3) . . . . ?
C31 C9 C10 C5 170.4(3) . . . . ?
C8 C9 C10 C5 -9.1(5) . . . . ?
C4 C5 C10 C9 -159.5(3) . . . . ?
C6 C5 C10 C9 16.7(5) . . . . ?
C4 C5 C10 C36 20.7(5) . . . . ?
C6 C5 C10 C36 -163.1(3) . . . . ?
C8 C7 C11 C12 -6.7(6) . . . . ?
C6 C7 C11 C12 168.4(3) . . . . ?
C7 C11 C12 C13 1.9(6) . . . . ?
C11 C12 C13 C14 6.0(6) . . . . ?
C11 C12 C13 C18 -172.7(4) . . . . ?
C12 C13 C14 C8 -8.9(5) . . . . ?
C18 C13 C14 C8 169.8(3) . . . . ?
C12 C13 C14 C15 168.9(3) . . . . ?
C18 C13 C14 C15 -12.4(5) . . . . ?
C7 C8 C14 C13 4.3(5) . . . . ?
C9 C8 C14 C13 -176.8(3) . . . . ?
C7 C8 C14 C15 -173.5(3) . . . . ?
C9 C8 C14 C15 5.5(5) . . . . ?
C13 C14 C15 C16 -1.0(5) . . . . ?
C8 C14 C15 C16 176.7(3) . . . . ?
C13 C14 C15 C30 179.1(3) . . . . ?
C8 C14 C15 C30 -3.1(5) . . . . ?
C30 C15 C16 C17 -164.3(3) . . . . ?
C14 C15 C16 C17 15.9(5) . . . . ?
C30 C15 C16 C23 15.0(5) . . . . ?
C14 C15 C16 C23 -164.8(3) . . . . ?
C15 C16 C17 C22 158.0(3) . . . . ?
C23 C16 C17 C22 -21.3(5) . . . . ?
C15 C16 C17 C18 -17.3(5) . . . . ?
C23 C16 C17 C18 163.4(3) . . . . ?
C22 C17 C18 C19 5.1(5) . . . . ?
C16 C17 C18 C19 -179.4(3) . . . . ?
C22 C17 C18 C13 -171.5(3) . . . . ?
C16 C17 C18 C13 4.0(5) . . . . ?
C14 C13 C18 C19 -165.7(3) . . . . ?
C12 C13 C18 C19 12.9(5) . . . . ?
C14 C13 C18 C17 10.8(5) . . . . ?
C12 C13 C18 C17 -170.6(3) . . . . ?
C17 C18 C19 C20 -2.3(6) . . . . ?
C13 C18 C19 C20 174.3(3) . . . . ?
C18 C19 C20 C21 -1.7(6) . . . . ?
C19 C20 C21 C22 2.8(6) . . . . ?
C20 C21 C22 C17 0.2(6) . . . . ?
C18 C17 C22 C21 -4.2(5) . . . . ?
C16 C17 C22 C21 -179.5(4) . . . . ?
C15 C16 C23 C28 -18.6(5) . . . . ?
C17 C16 C23 C28 160.7(3) . . . . ?
C15 C16 C23 C24 157.8(3) . . . . ?
C17 C16 C23 C24 -22.9(5) . . . . ?
C28 C23 C24 C25 -6.5(5) . . . . ?
C16 C23 C24 C25 177.0(4) . . . . ?
C23 C24 C25 C26 1.3(6) . . . . ?
C24 C25 C26 C27 3.2(6) . . . . ?
C25 C26 C27 C28 -2.3(6) . . . . ?
C26 C27 C28 C23 -3.1(6) . . . . ?
C26 C27 C28 C29 174.3(4) . . . . ?
C24 C23 C28 C27 7.3(5) . . . . ?
C16 C23 C28 C27 -176.1(3) . . . . ?
C24 C23 C28 C29 -170.3(3) . . . . ?
C16 C23 C28 C29 6.4(5) . . . . ?
C27 C28 C29 C30 -167.8(3) . . . . ?
C23 C28 C29 C30 9.6(5) . . . . ?
C27 C28 C29 C34 9.3(5) . . . . ?
C23 C28 C29 C34 -173.2(3) . . . . ?
C34 C29 C30 C31 -7.5(5) . . . . ?
C28 C29 C30 C31 169.8(3) . . . . ?
C34 C29 C30 C15 169.3(3) . . . . ?
C28 C29 C30 C15 -13.4(5) . . . . ?
C16 C15 C30 C29 0.9(5) . . . . ?
C14 C15 C30 C29 -179.2(3) . . . . ?
C16 C15 C30 C31 177.7(3) . . . . ?
C14 C15 C30 C31 -2.4(5) . . . . ?
C29 C30 C31 C32 2.8(5) . . . . ?
C15 C30 C31 C32 -174.0(3) . . . . ?
C29 C30 C31 C9 -177.7(3) . . . . ?
C15 C30 C31 C9 5.5(5) . . . . ?
C10 C9 C31 C32 -3.1(5) . . . . ?
C8 C9 C31 C32 176.4(3) . . . . ?
C10 C9 C31 C30 177.4(3) . . . . ?
C8 C9 C31 C30 -3.1(5) . . . . ?
C30 C31 C32 C33 4.1(5) . . . . ?
C9 C31 C32 C33 -175.4(3) . . . . ?
C30 C31 C32 C35 -170.9(3) . . . . ?
C9 C31 C32 C35 9.7(5) . . . . ?
C31 C32 C33 C34 -6.3(5) . . . . ?
C35 C32 C33 C34 168.4(3) . . . . ?
C32 C33 C34 C29 1.6(6) . . . . ?
C30 C29 C34 C33 5.4(5) . . . . ?
C28 C29 C34 C33 -171.8(3) . . . . ?
C33 C32 C35 C40 -4.9(6) . . . . ?
C31 C32 C35 C40 169.8(3) . . . . ?
C33 C32 C35 C36 -177.9(3) . . . . ?
C31 C32 C35 C36 -3.2(5) . . . . ?
C40 C35 C36 C37 -7.7(5) . . . . ?
C32 C35 C36 C37 165.9(3) . . . . ?
C40 C35 C36 C10 176.9(3) . . . . ?
C32 C35 C36 C10 -9.5(5) . . . . ?
C9 C10 C36 C37 -159.2(3) . . . . ?
C5 C10 C36 C37 20.6(5) . . . . ?
C9 C10 C36 C35 16.0(5) . . . . ?
C5 C10 C36 C35 -164.1(3) . . . . ?
C35 C36 C37 C38 6.6(5) . . . . ?
C10 C36 C37 C38 -178.1(3) . . . . ?
C36 C37 C38 F4 -179.3(3) . . . . ?
C36 C37 C38 C39 -1.4(6) . . . . ?
F4 C38 C39 F5 -2.0(6) . . . . ?
C37 C38 C39 F5 -180.0(3) . . . . ?
F4 C38 C39 C40 175.5(3) . . . . ?
C37 C38 C39 C40 -2.4(6) . . . . ?
F5 C39 C40 F6 -0.7(6) . . . . ?
C38 C39 C40 F6 -178.3(4) . . . . ?
F5 C39 C40 C35 178.5(4) . . . . ?
C38 C39 C40 C35 0.9(6) . . . . ?
C36 C35 C40 F6 -176.7(3) . . . . ?
C32 C35 C40 F6 10.0(6) . . . . ?
C36 C35 C40 C39 4.2(6) . . . . ?
C32 C35 C40 C39 -169.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.129
_database_code_depnum_ccdc_archive 'CCDC 979049'
