# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
_publ_author_address
'Louise N. Dawe'
;
Department of Chemistry
Memorial University of Newfoundland
St. Johns, NL, A1B 3X7, Canada
;
'Tayel AlHujran'
;
Department of Chemistry
Memorial University of Newfoundland
St. Johns, NL, A1B 3X7, Canada
;
'Ahn-Huu Tran'
;
Department of Chemistry
Memorial University of Newfoundland
St. Johns, NL, A1B 3X7, Canada
;
'Jason I. Mercer'
;
Department of Computer Science
Memorial University of Newfoundland
St. Johns, NL, A1B 3X7, Canada
;
'Edward A. Jackson'
;
Merkert Chemistry Center
Boston College
Chestnut Hill, MA, 02467-3860
;
;
L.T.Scott
;
;
Merkert Chemistry Center
Boston College
Chestnut Hill, MA, 02467-3860
;
'Paris E. Georghiou'
;
Department of Chemistry
Memorial University of Newfoundland
St. Johns, NL, A1B 3X7, Canada
;
_publ_contact_author_address     
;
Department of Chemistry
Memorial University of Newfoundland
St. Johns, NL, A1B 3X7, Canada
;
_publ_contact_author_email       louise.dawe@mun.ca
_publ_contact_author_fax         1-709-864-3702
_publ_contact_author_phone       1-709-864-8904
#TrackingRef 'C60_Combined_CIF.cif'

_publ_contact_author_name        'Louise N. Dawe'
_publ_section_title              
;
'Corannulene and its pentaalkylated derivative
form stable solid-state complexes with
pristine C60-fullerene'
;

data_C60-1
_database_code_depnum_ccdc_archive 'CCDC 864755'

_publ_section_abstract           
;
Please see full paper.
;

# start Validation Reply Form
_vrf_RFACR01_C60-1               
;
PROBLEM: The value of the weighted R factor is > 0.45
RESPONSE: There is unresolved disorder present, that is
the cause of the high R factor. The C60 can be considered
to be essentially rotating freely about a central point. Here,
this disorder was modeled as four partial-occupancy C60.
Ideally, this should be modeled as a hollow sphere of diffuse electron
density. That model will be considered by another technique
and reported.
Please see refine_special_details for more information.
;
_vrf_PLAT084_C60-1               
;
PROBLEM: High wR2 Value .................................0.49
RESPONSE: There is unresolved disorder present, that is
the cause of the high R factor. The C60 can be considered
to be essentially rotating freely about a central point. Here,
this disorder was modeled as four partial-occupancy C60.
Ideally, this should be modeled as a hollow sphere of diffuse electron
density. That model will be considered by another technique
and reported.
Please see refine_special_details for more information.
;
_vrf_PLAT088_C60-1               
;
PROBLEM: Poor Data / Parameter Ratio ....................4.46
RESPONSE: There is unresolved disorder present, that is
the cause of the poor ratio. The C60 can be considered
to be essentially rotating freely about a central point. Here,
this disorder was modeled as four partial-occupancy C60. Each
was refined anisotropically, which significantly increases the
number of refined parameters. Ideally, this should be modeled
as a hollow sphere of diffuse electron density. That model will be
considered by another technique and reported.
Please see refine_special_details for more information.
;
_vrf_PLAT213_C60-1               
;
PROBLEM: ADP max/min Ratio
RESPONSE: There is unresolved disorder present, that is
the cause of the large ADP max/min ratio. The C60 can be
considered to be essentially rotating freely about a
central point. Here, this disorder was modeled as four
partial-occupancy C60. Each was refined anisotropically with
SIMU restraints. Ideally, this should be modeled
as a hollow sphere of diffuse electron density. That model will be
considered by another technique and reported.
Please see refine_special_details for more information.
;
_vrf_DIFMX01_C60-1               
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*1.00
RESPONSE: There is unresolved disorder present, that is
the cause of the residual electron density. The C60 can be
considered to be essentially rotating freely about a
central point. Here, this disorder was modeled as four
partial-occupancy C60. Each was refined anisotropically with
SIMU restraints. Ideally, this should be modeled
as a hollow sphere of diffuse electron density. That model will be
considered by another technique and reported.
Please see refine_special_details for more information.
;
_vrf_RFACG01_C60-1               
;
PROBLEM: The value of the R factor is > 0.15
RESPONSE: There is unresolved disorder present, that is
the cause of the high R factor. The C60 can be considered
to be essentially rotating freely about a central point. Here,
this disorder was modeled as four partial-occupancy C60.
Ideally, this should be modeled as a hollow sphere of diffuse electron
density. That model will be considered by another technique
and reported.
Please see refine_special_details for more information.
;
_vrf_PLAT082_C60-1               
;
PROBLEM: High R1 Value ..................................0.16
RESPONSE: There is unresolved disorder present, that is
the cause of the high R factor. The C60 can be considered
to be essentially rotating freely about a central point. Here,
this disorder was modeled as four partial-occupancy C60.
Ideally, this should be modeled as a hollow sphere of diffuse electron
density. That model will be considered by another technique
and reported.
Please see refine_special_details for more information.
;
_vrf_PLAT097_C60-1               
;
PROBLEM: Large Reported Max. Residual Density 0.92 eA-3
RESPONSE: There is unresolved disorder present, that is
the cause of the residual electron density. The C60 can be
considered to be essentially rotating freely about a
central point. Here, this disorder was modeled as four
partial-occupancy C60. Each was refined anisotropically with
SIMU restraints. Ideally, this should be modeled
as a hollow sphere of diffuse electron density. That model will be
considered by another technique and reported.
Please see refine_special_details for more information.
;
_vrf_PLAT930_C60-1               
;
PROBLEM: Check Twin Law ( 1 0 -1)[ 5 0 -2] Estimated BASF 0.22
RESPONSE: This was considered, however, BASF refines to zero
and therefore this was not included in the final refinement.
;
_vrf_PLAT041_C60-1               
;
PROBLEM: Calc. and Reported SumFormula Strings Differ ?
RESPONSE: The disordered C60 was modeled as four
partial-occupancy C60 using SUMP. The calculated and reported
sum formula are the same within the error associated with the
refined occupancies (which sum to 1).
Please see refine_special_details for more information.
;
_vrf_PLAT074_C60-1               
;
PROBLEM: Occupancy Parameter = 0.0
RESPONSE: The disordered C60 was modeled as four
partial-occupancy C60 and were refined using AFIX 6. The
zero-occupancy atom is the dummy pivot atom for C60.
Please see refine_special_details for more information.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '1.0(C60), C20 H10'
_chemical_formula_sum            'C80 H10'
_chemical_formula_weight         970.96

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_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                   13.0695(10)
_cell_length_b                   18.6034(15)
_cell_length_c                   17.3068(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.768(8)
_cell_angle_gamma                90.00
_cell_volume                     3934.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    163(2)
_cell_measurement_reflns_used    23591
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      27.6

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1960
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      163(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'graphite - Rigaku SHINE'
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 14.63
_diffrn_reflns_number            35719
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.26
_diffrn_reflns_theta_max         25.50
_reflns_number_total             7297
_reflns_number_gt                5076
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       
'FS-PROCESS-CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        
'FS-PROCESS-CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_structure_solution    'SHELXD (Acta Cryst., 2002 D58, 1772-1779.)'
_computing_structure_refinement  'SHELXL-97 (Acta Cryst.,2008, A64, 112-122)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

C60 is disordered and was modeled with four orientations that were refined
using SUMP with total occupancy = 1.
C1-C60 = 0.431(6) - four ISOR restrained atoms
C101-C160 = 0.254(7) - two ISOR restrained atoms
C201-C260 = 0.169(7) - zero ISOR restrained atoms
C301-C360 = 0.148(6) - four ISOR restrained atoms
SIMU restraints were applied to all C60 atoms.

C60 atom positions were determined and subsequently refined by:

1. locating the highest peaks from Fourier maps for the major disorder
component,
2. using Monte Carlo methods to calculate the remaining atom
positions,
3. refining these positions using AFIX 6, with a central
dummy atom that acted as the pivot
4. repeating 1-3 for the next component.

Refinement values are still high, and reflect the fact that the C60 can
essentially be considered to be freely-rotating. Ideally, this should be
modeled as a hollow sphere of diffuse electron density. That model will be
considered by another technique and reported.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         7297
_refine_ls_number_parameters     1637
_refine_ls_number_restraints     2221
_refine_ls_R_factor_all          0.1897
_refine_ls_R_factor_gt           0.1551
_refine_ls_wR_factor_ref         0.4859
_refine_ls_wR_factor_gt          0.4545
_refine_ls_goodness_of_fit_ref   2.112
_refine_ls_restrained_S_all      2.127
_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
C90 C 0.3690 0.6188 0.2140 0.000 Uiso 0.00 1 d PG A 1
C1 C 0.1946(3) 0.76137(14) 0.2200(3) 0.089(4) Uani 0.431(6) 1 d PGU B 1
C2 C 0.3015(3) 0.79025(10) 0.2664(3) 0.080(4) Uani 0.431(6) 1 d PGU B 1
C3 C 0.3409(3) 0.75384(16) 0.3462(2) 0.080(4) Uani 0.431(6) 1 d PGU B 1
C4 C 0.2562(3) 0.7034(2) 0.3475(2) 0.082(4) Uani 0.431(6) 1 d PGU B 1
C5 C 0.1678(2) 0.7036(2) 0.2687(3) 0.084(4) Uani 0.431(6) 1 d PGU B 1
C6 C 0.11491(16) 0.6440(2) 0.2340(3) 0.073(3) Uani 0.431(6) 1 d PGU B 1
C7 C 0.08365(3) 0.6354(2) 0.1449(3) 0.074(4) Uani 0.431(6) 1 d PGU B 1
C8 C 0.11127(14) 0.68887(19) 0.1018(2) 0.076(4) Uani 0.431(6) 1 d PGU B 1
C9 C 0.1725(2) 0.75376(14) 0.1375(3) 0.094(4) Uani 0.431(6) 1 d PGU B 1
C10 C 0.2522(3) 0.77134(12) 0.0973(2) 0.086(4) Uani 0.431(6) 1 d PGU B 1
C11 C 0.3529(3) 0.79785(8) 0.1423(2) 0.078(4) Uani 0.431(6) 1 d PGU B 1
C12 C 0.3759(3) 0.807371(17) 0.2306(3) 0.070(4) Uani 0.431(6) 1 d PGU B 1
C13 C 0.4916(3) 0.78829(9) 0.2684(2) 0.074(4) Uani 0.431(6) 1 d PGU B 1
C14 C 0.5252(3) 0.75613(14) 0.3413(2) 0.076(4) Uani 0.431(6) 1 d PGU B 1
C15 C 0.4467(3) 0.73817(17) 0.38177(16) 0.072(4) Uani 0.431(6) 1 d PGU B 1
C16 C 0.4890(3) 0.6683(2) 0.42429(7) 0.067(4) Uani 0.431(6) 1 d PGU B 1
C17 C 0.4087(4) 0.6244(2) 0.42664(6) 0.073(4) Uani 0.431(6) 1 d PGU B 1
C18 C 0.2906(4) 0.6395(2) 0.38808(17) 0.071(3) Uani 0.431(6) 1 d PGU B 1
C19 C 0.2322(3) 0.5748(2) 0.3513(2) 0.061(3) Uani 0.431(6) 1 d PGU B 1
C20 C 0.1493(2) 0.5744(2) 0.2759(3) 0.062(3) Uani 0.431(6) 1 d PGU B 1
C21 C 0.1373(2) 0.52265(18) 0.2116(3) 0.078(4) Uani 0.431(6) 1 d PGU B 1
C22 C 0.09812(10) 0.55756(19) 0.1322(2) 0.074(4) Uani 0.431(6) 1 d PGU B 1
C23 C 0.1340(2) 0.53859(19) 0.06782(19) 0.082(4) Uani 0.431(6) 1 d PGU B 1
C24 C 0.1610(2) 0.5943(2) 0.02269(12) 0.085(4) Uani 0.431(6) 1 d PGU B 1
C25 C 0.1496(2) 0.6666(2) 0.03572(16) 0.082(4) Uani 0.431(6) 1 d PGU B 1
C26 C 0.2336(3) 0.71747(19) 0.03292(15) 0.085(4) Uani 0.431(6) 1 d PGU B 1
C27 C 0.3197(4) 0.6901(2) 0.01587(10) 0.077(4) Uani 0.431(6) 1 d PGU B 1
C28 C 0.4266(4) 0.7219(2) 0.06189(18) 0.074(4) Uani 0.431(6) 1 d PGU B 1
C29 C 0.4459(3) 0.76932(14) 0.1252(2) 0.071(4) Uani 0.431(6) 1 d PGU B 1
C30 C 0.5333(3) 0.76672(14) 0.2044(2) 0.064(3) Uani 0.431(6) 1 d PGU B 1
C31 C 0.6052(2) 0.71428(19) 0.2189(3) 0.074(4) Uani 0.431(6) 1 d PGU B 1
C32 C 0.64293(10) 0.6783(2) 0.2964(2) 0.069(4) Uani 0.431(6) 1 d PGU B 1
C33 C 0.60499(19) 0.69680(19) 0.35900(19) 0.070(4) Uani 0.431(6) 1 d PGU B 1
C34 C 0.5839(2) 0.6415(2) 0.40713(13) 0.071(4) Uani 0.431(6) 1 d PGU B 1
C35 C 0.5896(2) 0.5701(2) 0.39288(16) 0.070(4) Uani 0.431(6) 1 d PGU B 1
C36 C 0.5080(3) 0.51910(19) 0.39674(15) 0.077(4) Uani 0.431(6) 1 d PGU B 1
C37 C 0.4201(4) 0.5468(2) 0.41250(10) 0.068(3) Uani 0.431(6) 1 d PGU B 1
C38 C 0.3139(4) 0.5157(2) 0.36574(18) 0.068(3) Uani 0.431(6) 1 d PGU B 1
C39 C 0.2947(3) 0.46772(14) 0.3035(2) 0.069(4) Uani 0.431(6) 1 d PGU B 1
C40 C 0.2063(3) 0.46957(13) 0.2232(2) 0.067(3) Uani 0.431(6) 1 d PGU B 1
C41 C 0.2489(3) 0.44811(9) 0.1601(2) 0.075(4) Uani 0.431(6) 1 d PGU B 1
C42 C 0.2169(3) 0.47916(14) 0.0867(2) 0.078(4) Uani 0.431(6) 1 d PGU B 1
C43 C 0.2969(3) 0.49708(17) 0.04726(17) 0.073(4) Uani 0.431(6) 1 d PGU B 1
C44 C 0.2546(3) 0.5666(2) 0.00431(7) 0.077(4) Uani 0.431(6) 1 d PGU B 1
C45 C 0.3331(4) 0.6120(2) 0.00372(7) 0.077(4) Uani 0.431(6) 1 d PGU B 1
C46 C 0.4513(3) 0.5979(2) 0.04237(17) 0.070(3) Uani 0.431(6) 1 d PGU B 1
C47 C 0.5084(3) 0.6630(2) 0.0788(2) 0.066(3) Uani 0.431(6) 1 d PGU B 1
C48 C 0.5919(2) 0.6617(2) 0.1538(3) 0.061(3) Uani 0.431(6) 1 d PGU B 1
C49 C 0.62770(16) 0.5933(2) 0.1969(3) 0.068(3) Uani 0.431(6) 1 d PGU B 1
C50 C 0.65691(3) 0.6009(2) 0.2848(3) 0.069(4) Uani 0.431(6) 1 d PGU B 1
C51 C 0.63161(15) 0.54781(19) 0.3291(2) 0.073(4) Uani 0.431(6) 1 d PGU B 1
C52 C 0.5692(2) 0.48423(15) 0.2922(3) 0.083(4) Uani 0.431(6) 1 d PGU B 1
C53 C 0.4883(3) 0.46427(13) 0.3319(2) 0.075(4) Uani 0.431(6) 1 d PGU B 1
C54 C 0.3872(3) 0.43888(8) 0.2870(2) 0.074(4) Uani 0.431(6) 1 d PGU B 1
C55 C 0.3653(3) 0.429814(16) 0.1991(3) 0.067(3) Uani 0.431(6) 1 d PGU B 1
C56 C 0.4404(3) 0.44502(10) 0.1647(3) 0.068(4) Uani 0.431(6) 1 d PGU B 1
C57 C 0.4028(3) 0.48134(16) 0.0841(2) 0.075(4) Uani 0.431(6) 1 d PGU B 1
C58 C 0.4861(3) 0.5336(2) 0.0838(2) 0.073(3) Uani 0.431(6) 1 d PGU B 1
C59 C 0.5747(2) 0.5332(2) 0.1626(3) 0.077(4) Uani 0.431(6) 1 d PGU B 1
C60 C 0.5478(3) 0.47690(14) 0.2105(3) 0.080(4) Uani 0.431(6) 1 d PGU B 1
C91 C 0.3690 0.6188 0.2140 0.000 Uiso 0.00 1 d PG C 2
C101 C 0.5768(5) 0.5218(3) 0.3603(3) 0.096(6) Uani 0.254(7) 1 d PGU D 2
C102 C 0.6350(2) 0.5860(4) 0.3489(4) 0.086(5) Uani 0.254(7) 1 d PGU D 2
C103 C 0.64795(13) 0.5779(4) 0.2689(4) 0.074(5) Uani 0.254(7) 1 d PGU D 2
C104 C 0.5945(3) 0.5129(3) 0.2294(4) 0.078(5) Uani 0.254(7) 1 d PGU D 2
C105 C 0.5547(5) 0.4755(3) 0.2864(4) 0.092(6) Uani 0.254(7) 1 d PGU D 2
C106 C 0.4589(6) 0.44105(13) 0.2594(4) 0.086(5) Uani 0.254(7) 1 d PGU D 2
C107 C 0.3811(7) 0.44887(17) 0.3026(4) 0.086(6) Uani 0.254(7) 1 d PGU D 2
C108 C 0.4028(7) 0.4907(3) 0.3703(3) 0.088(5) Uani 0.254(7) 1 d PGU D 2
C109 C 0.5058(6) 0.5311(4) 0.4020(2) 0.093(6) Uani 0.254(7) 1 d PGU D 2
C110 C 0.4841(6) 0.6029(4) 0.42898(4) 0.084(6) Uani 0.254(7) 1 d PGU D 2
C111 C 0.5351(5) 0.6616(4) 0.41455(17) 0.083(6) Uani 0.254(7) 1 d PGU D 2
C112 C 0.6187(3) 0.6515(4) 0.3770(3) 0.081(6) Uani 0.254(7) 1 d PGU D 2
C113 C 0.6086(3) 0.7164(3) 0.3265(4) 0.086(6) Uani 0.254(7) 1 d PGU D 2
C114 C 0.6170(3) 0.7068(4) 0.2535(5) 0.073(5) Uani 0.254(7) 1 d PGU D 2
C115 C 0.6397(2) 0.6368(4) 0.2219(5) 0.065(5) Uani 0.254(7) 1 d PGU D 2
C116 C 0.5770(4) 0.6378(4) 0.1316(4) 0.058(4) Uani 0.254(7) 1 d PGU D 2
C117 C 0.5317(5) 0.5742(4) 0.0969(4) 0.057(4) Uani 0.254(7) 1 d PGU D 2
C118 C 0.5413(4) 0.5092(3) 0.1456(4) 0.066(5) Uani 0.254(7) 1 d PGU D 2
C119 C 0.4410(5) 0.4679(3) 0.1165(4) 0.060(5) Uani 0.254(7) 1 d PGU D 2
C120 C 0.3980(6) 0.43842(11) 0.1702(4) 0.071(5) Uani 0.254(7) 1 d PGU D 2
C121 C 0.2835(6) 0.43833(13) 0.1590(5) 0.078(5) Uani 0.254(7) 1 d PGU D 2
C122 C 0.2714(6) 0.44888(17) 0.2379(5) 0.084(5) Uani 0.254(7) 1 d PGU D 2
C123 C 0.1879(5) 0.4901(3) 0.2465(5) 0.071(5) Uani 0.254(7) 1 d PGU D 2
C124 C 0.2150(6) 0.5339(4) 0.3180(4) 0.067(5) Uani 0.254(7) 1 d PGU D 2
C125 C 0.3183(7) 0.5362(4) 0.3802(3) 0.075(5) Uani 0.254(7) 1 d PGU D 2
C126 C 0.3670(6) 0.6038(4) 0.41497(17) 0.078(5) Uani 0.254(7) 1 d PGU D 2
C127 C 0.3152(6) 0.6675(4) 0.3928(3) 0.066(5) Uani 0.254(7) 1 d PGU D 2
C128 C 0.3723(6) 0.7299(3) 0.3797(3) 0.070(5) Uani 0.254(7) 1 d PGU D 2
C129 C 0.4810(5) 0.7298(3) 0.3902(3) 0.084(6) Uani 0.254(7) 1 d PGU D 2
C130 C 0.5238(5) 0.7644(3) 0.3330(4) 0.085(6) Uani 0.254(7) 1 d PGU D 2
C131 C 0.4539(6) 0.79756(13) 0.2677(5) 0.085(6) Uani 0.254(7) 1 d PGU D 2
C132 C 0.4630(6) 0.79110(17) 0.1874(5) 0.088(5) Uani 0.254(7) 1 d PGU D 2
C133 C 0.5450(5) 0.7474(3) 0.1808(5) 0.071(5) Uani 0.254(7) 1 d PGU D 2
C134 C 0.5188(6) 0.7054(4) 0.1081(4) 0.063(4) Uani 0.254(7) 1 d PGU D 2
C135 C 0.4168(7) 0.7019(4) 0.0464(3) 0.077(5) Uani 0.254(7) 1 d PGU D 2
C136 C 0.3677(6) 0.6348(4) 0.00981(17) 0.083(5) Uani 0.254(7) 1 d PGU D 2
C137 C 0.4185(6) 0.5700(4) 0.0339(3) 0.067(5) Uani 0.254(7) 1 d PGU D 2
C138 C 0.3612(6) 0.5063(3) 0.0454(3) 0.067(5) Uani 0.254(7) 1 d PGU D 2
C139 C 0.2556(5) 0.5080(3) 0.0399(3) 0.081(5) Uani 0.254(7) 1 d PGU D 2
C140 C 0.2108(5) 0.4725(3) 0.0957(4) 0.081(5) Uani 0.254(7) 1 d PGU D 2
C141 C 0.1298(3) 0.5228(3) 0.1034(4) 0.085(5) Uani 0.254(7) 1 d PGU D 2
C142 C 0.1150(3) 0.5323(4) 0.1735(5) 0.073(5) Uani 0.254(7) 1 d PGU D 2
C143 C 0.0939(2) 0.6030(4) 0.2027(5) 0.067(5) Uani 0.254(7) 1 d PGU D 2
C144 C 0.1588(4) 0.6019(4) 0.2924(4) 0.063(5) Uani 0.254(7) 1 d PGU D 2
C145 C 0.2042(5) 0.6638(4) 0.3273(4) 0.061(4) Uani 0.254(7) 1 d PGU D 2
C146 C 0.1941(4) 0.7304(3) 0.2809(4) 0.076(5) Uani 0.254(7) 1 d PGU D 2
C147 C 0.2962(5) 0.7701(3) 0.3097(4) 0.068(5) Uani 0.254(7) 1 d PGU D 2
C148 C 0.3383(6) 0.80212(11) 0.2562(4) 0.081(5) Uani 0.254(7) 1 d PGU D 2
C149 C 0.2786(6) 0.79930(13) 0.1674(4) 0.092(6) Uani 0.254(7) 1 d PGU D 2
C150 C 0.3544(7) 0.79179(17) 0.1234(4) 0.091(6) Uani 0.254(7) 1 d PGU D 2
C151 C 0.3326(7) 0.7476(3) 0.0575(3) 0.092(6) Uani 0.254(7) 1 d PGU D 2
C152 C 0.2325(6) 0.7057(3) 0.0300(2) 0.096(6) Uani 0.254(7) 1 d PGU D 2
C153 C 0.2499(6) 0.6344(4) -0.00107(5) 0.090(6) Uani 0.254(7) 1 d PGU D 2
C154 C 0.1975(5) 0.5743(4) 0.01032(18) 0.085(6) Uani 0.254(7) 1 d PGU D 2
C155 C 0.1203(3) 0.5873(4) 0.0530(3) 0.083(6) Uani 0.254(7) 1 d PGU D 2
C156 C 0.1014(3) 0.6540(4) 0.0755(4) 0.085(5) Uani 0.254(7) 1 d PGU D 2
C157 C 0.08797(14) 0.6619(4) 0.1558(4) 0.075(5) Uani 0.254(7) 1 d PGU D 2
C158 C 0.1403(4) 0.7271(3) 0.1967(4) 0.084(5) Uani 0.254(7) 1 d PGU D 2
C159 C 0.1841(5) 0.7642(3) 0.1415(4) 0.097(6) Uani 0.254(7) 1 d PGU D 2
C160 C 0.1580(5) 0.7202(3) 0.0662(3) 0.098(6) Uani 0.254(7) 1 d PGU D 2
C92 C 0.3690 0.6188 0.2140 0.000 Uiso 0.00 1 d PG E 3
C201 C 0.1206(4) 0.6247(6) 0.0434(4) 0.082(6) Uani 0.169(7) 1 d PGU F 3
C202 C 0.1987(7) 0.6045(5) 0.00484(18) 0.077(6) Uani 0.169(7) 1 d PGU F 3
C203 C 0.2641(8) 0.6675(5) 0.00389(16) 0.065(6) Uani 0.169(7) 1 d PGU F 3
C204 C 0.2263(7) 0.7266(4) 0.0418(4) 0.074(6) Uani 0.169(7) 1 d PGU F 3
C205 C 0.1376(5) 0.7001(5) 0.0662(5) 0.085(6) Uani 0.169(7) 1 d PGU F 3
C206 C 0.1276(5) 0.7235(5) 0.1381(6) 0.074(6) Uani 0.169(7) 1 d PGU F 3
C207 C 0.1000(3) 0.6729(5) 0.1917(6) 0.072(6) Uani 0.169(7) 1 d PGU F 3
C208 C 0.08393(15) 0.6020(6) 0.1701(6) 0.076(6) Uani 0.169(7) 1 d PGU F 3
C209 C 0.0945(3) 0.5771(6) 0.0937(5) 0.082(6) Uani 0.169(7) 1 d PGU F 3
C210 C 0.1451(6) 0.5064(5) 0.1087(6) 0.087(7) Uani 0.169(7) 1 d PGU F 3
C211 C 0.2186(8) 0.4875(4) 0.0725(5) 0.088(7) Uani 0.169(7) 1 d PGU F 3
C212 C 0.2463(8) 0.5380(5) 0.0190(3) 0.083(6) Uani 0.169(7) 1 d PGU F 3
C213 C 0.3621(9) 0.5303(5) 0.0330(3) 0.075(6) Uani 0.169(7) 1 d PGU F 3
C214 C 0.4236(8) 0.5895(5) 0.0322(3) 0.071(6) Uani 0.169(7) 1 d PGU F 3
C215 C 0.3731(8) 0.6602(5) 0.0171(3) 0.065(6) Uani 0.169(7) 1 d PGU F 3
C216 C 0.4512(8) 0.7115(4) 0.0691(5) 0.070(6) Uani 0.169(7) 1 d PGU F 3
C217 C 0.4157(8) 0.7671(3) 0.1049(5) 0.073(6) Uani 0.169(7) 1 d PGU F 3
C218 C 0.2998(8) 0.7748(3) 0.0908(5) 0.071(6) Uani 0.169(7) 1 d PGU F 3
C219 C 0.2892(8) 0.79968(17) 0.1672(6) 0.074(6) Uani 0.169(7) 1 d PGU F 3
C220 C 0.2057(7) 0.7748(3) 0.1901(6) 0.066(6) Uani 0.169(7) 1 d PGU F 3
C221 C 0.2263(8) 0.7559(4) 0.2758(6) 0.066(6) Uani 0.169(7) 1 d PGU F 3
C222 C 0.1610(6) 0.6930(5) 0.2768(6) 0.069(6) Uani 0.169(7) 1 d PGU F 3
C223 C 0.2023(7) 0.6409(5) 0.3353(5) 0.065(6) Uani 0.169(7) 1 d PGU F 3
C224 C 0.1853(6) 0.5655(5) 0.3125(6) 0.069(6) Uani 0.169(7) 1 d PGU F 3
C225 C 0.1279(4) 0.5466(5) 0.2324(6) 0.078(6) Uani 0.169(7) 1 d PGU F 3
C226 C 0.1657(6) 0.4875(4) 0.1944(6) 0.081(6) Uani 0.169(7) 1 d PGU F 3
C227 C 0.2586(8) 0.4509(2) 0.2388(6) 0.086(7) Uani 0.169(7) 1 d PGU F 3
C228 C 0.3367(9) 0.43073(6) 0.2003(6) 0.087(7) Uani 0.169(7) 1 d PGU F 3
C229 C 0.3174(9) 0.4485(2) 0.1197(5) 0.087(6) Uani 0.169(7) 1 d PGU F 3
C230 C 0.4061(9) 0.4749(3) 0.0953(5) 0.080(6) Uani 0.169(7) 1 d PGU F 3
C231 C 0.5089(8) 0.4821(4) 0.1529(6) 0.077(6) Uani 0.169(7) 1 d PGU F 3
C232 C 0.5743(6) 0.5450(5) 0.1520(6) 0.077(6) Uani 0.169(7) 1 d PGU F 3
C233 C 0.5329(7) 0.5971(5) 0.0935(5) 0.070(6) Uani 0.169(7) 1 d PGU F 3
C234 C 0.5500(6) 0.6725(5) 0.1163(6) 0.071(6) Uani 0.169(7) 1 d PGU F 3
C235 C 0.6074(4) 0.6914(5) 0.1964(6) 0.080(6) Uani 0.169(7) 1 d PGU F 3
C236 C 0.5696(6) 0.7505(4) 0.2343(6) 0.083(6) Uani 0.169(7) 1 d PGU F 3
C237 C 0.4767(8) 0.7872(2) 0.1900(6) 0.084(6) Uani 0.169(7) 1 d PGU F 3
C238 C 0.3985(9) 0.80728(6) 0.2285(6) 0.081(6) Uani 0.169(7) 1 d PGU F 3
C239 C 0.4179(9) 0.7896(2) 0.3091(5) 0.082(6) Uani 0.169(7) 1 d PGU F 3
C240 C 0.3292(9) 0.7631(3) 0.3335(5) 0.073(6) Uani 0.169(7) 1 d PGU F 3
C241 C 0.3731(9) 0.7077(5) 0.3957(3) 0.069(6) Uani 0.169(7) 1 d PGU F 3
C242 C 0.3116(8) 0.6485(5) 0.3966(3) 0.068(6) Uani 0.169(7) 1 d PGU F 3
C243 C 0.3621(8) 0.5778(5) 0.4117(3) 0.068(6) Uani 0.169(7) 1 d PGU F 3
C244 C 0.2840(8) 0.5265(4) 0.3596(5) 0.072(6) Uani 0.169(7) 1 d PGU F 3
C245 C 0.3196(8) 0.4709(3) 0.3239(5) 0.076(6) Uani 0.169(7) 1 d PGU F 3
C246 C 0.4355(8) 0.4632(3) 0.3380(5) 0.079(6) Uani 0.169(7) 1 d PGU F 3
C247 C 0.4461(8) 0.43833(17) 0.2616(6) 0.084(6) Uani 0.169(7) 1 d PGU F 3
C248 C 0.5295(7) 0.4632(3) 0.2387(6) 0.077(6) Uani 0.169(7) 1 d PGU F 3
C249 C 0.6076(5) 0.5145(5) 0.2907(6) 0.083(6) Uani 0.169(7) 1 d PGU F 3
C250 C 0.6353(3) 0.5651(5) 0.2371(6) 0.080(6) Uani 0.169(7) 1 d PGU F 3
C251 C 0.65132(14) 0.6360(6) 0.2587(6) 0.081(6) Uani 0.169(7) 1 d PGU F 3
C252 C 0.6407(3) 0.6609(6) 0.3351(5) 0.086(7) Uani 0.169(7) 1 d PGU F 3
C253 C 0.5902(6) 0.7316(5) 0.3200(5) 0.090(7) Uani 0.169(7) 1 d PGU F 3
C254 C 0.5167(8) 0.7506(4) 0.3563(5) 0.087(6) Uani 0.169(7) 1 d PGU F 3
C255 C 0.4890(8) 0.7000(5) 0.4098(3) 0.082(6) Uani 0.169(7) 1 d PGU F 3
C256 C 0.5365(7) 0.6335(5) 0.42395(17) 0.078(6) Uani 0.169(7) 1 d PGU F 3
C257 C 0.4711(8) 0.5705(5) 0.42490(16) 0.072(6) Uani 0.169(7) 1 d PGU F 3
C258 C 0.5089(7) 0.5114(4) 0.3869(4) 0.080(6) Uani 0.169(7) 1 d PGU F 3
C259 C 0.5976(5) 0.5379(5) 0.3626(4) 0.088(6) Uani 0.169(7) 1 d PGU F 3
C260 C 0.6147(4) 0.6133(6) 0.3854(4) 0.084(6) Uani 0.169(7) 1 d PGU F 3
C93 C 0.3690 0.6188 0.2140 0.000 Uiso 0.00 1 d PG G 4
C301 C 0.3230(7) 0.7781(3) 0.3058(5) 0.056(6) Uani 0.148(6) 1 d PGU H 4
C302 C 0.2966(7) 0.79807(14) 0.2195(5) 0.050(6) Uani 0.148(6) 1 d PGU H 4
C303 C 0.3992(7) 0.80342(7) 0.2045(6) 0.055(6) Uani 0.148(6) 1 d PGU H 4
C304 C 0.4875(6) 0.7835(2) 0.2809(6) 0.058(6) Uani 0.148(6) 1 d PGU H 4
C305 C 0.4425(7) 0.7687(3) 0.3441(5) 0.065(6) Uani 0.148(6) 1 d PGU H 4
C306 C 0.4842(7) 0.7161(4) 0.3996(3) 0.068(6) Uani 0.148(6) 1 d PGU H 4
C307 C 0.4052(8) 0.6686(5) 0.41518(18) 0.058(6) Uani 0.148(6) 1 d PGU H 4
C308 C 0.2961(8) 0.6774(5) 0.3825(4) 0.056(6) Uani 0.148(6) 1 d PGU H 4
C309 C 0.2484(7) 0.7342(4) 0.3211(5) 0.058(6) Uani 0.148(6) 1 d PGU H 4
C310 C 0.1520(5) 0.7052(5) 0.2536(5) 0.058(6) Uani 0.148(6) 1 d PGU H 4
C311 C 0.1296(4) 0.7254(4) 0.1746(5) 0.056(6) Uani 0.148(6) 1 d PGU H 4
C312 C 0.2062(6) 0.7758(3) 0.1579(5) 0.049(6) Uani 0.148(6) 1 d PGU H 4
C313 C 0.2094(6) 0.7526(3) 0.0768(4) 0.058(6) Uani 0.148(6) 1 d PGU H 4
C314 C 0.3046(7) 0.7572(3) 0.0653(4) 0.056(6) Uani 0.148(6) 1 d PGU H 4
C315 C 0.4026(7) 0.7862(3) 0.1303(6) 0.054(6) Uani 0.148(6) 1 d PGU H 4
C316 C 0.4949(7) 0.7436(4) 0.1230(6) 0.057(6) Uani 0.148(6) 1 d PGU H 4
C317 C 0.5772(5) 0.7280(4) 0.1947(6) 0.055(6) Uani 0.148(6) 1 d PGU H 4
C318 C 0.5771(5) 0.7483(3) 0.2764(6) 0.051(6) Uani 0.148(6) 1 d PGU H 4
C319 C 0.6226(3) 0.6915(4) 0.3367(5) 0.058(6) Uani 0.148(6) 1 d PGU H 4
C320 C 0.5750(5) 0.6747(4) 0.3923(3) 0.064(6) Uani 0.148(6) 1 d PGU H 4
C321 C 0.5596(6) 0.6016(5) 0.4145(2) 0.062(6) Uani 0.148(6) 1 d PGU H 4
C322 C 0.4577(7) 0.5967(5) 0.42969(8) 0.058(6) Uani 0.148(6) 1 d PGU H 4
C323 C 0.3920(8) 0.5362(5) 0.4042(3) 0.058(6) Uani 0.148(6) 1 d PGU H 4
C324 C 0.2773(7) 0.5476(5) 0.3644(4) 0.058(6) Uani 0.148(6) 1 d PGU H 4
C325 C 0.2279(7) 0.6143(5) 0.3539(5) 0.057(6) Uani 0.148(6) 1 d PGU H 4
C326 C 0.1413(5) 0.6312(5) 0.2769(6) 0.057(6) Uani 0.148(6) 1 d PGU H 4
C327 C 0.1058(3) 0.5802(5) 0.2174(6) 0.052(6) Uani 0.148(6) 1 d PGU H 4
C328 C 0.08129(6) 0.6035(5) 0.1328(6) 0.055(6) Uani 0.148(6) 1 d PGU H 4
C329 C 0.0964(2) 0.6718(4) 0.1108(5) 0.058(6) Uani 0.148(6) 1 d PGU H 4
C330 C 0.1429(5) 0.6880(4) 0.0482(4) 0.061(6) Uani 0.148(6) 1 d PGU H 4
C331 C 0.1784(6) 0.6348(5) 0.0130(2) 0.062(6) Uani 0.148(6) 1 d PGU H 4
C332 C 0.2792(7) 0.6378(5) -0.00257(7) 0.058(6) Uani 0.148(6) 1 d PGU H 4
C333 C 0.3420(8) 0.6990(5) 0.0233(3) 0.057(6) Uani 0.148(6) 1 d PGU H 4
C334 C 0.4570(7) 0.6885(5) 0.0594(4) 0.056(6) Uani 0.148(6) 1 d PGU H 4
C335 C 0.5077(7) 0.6224(5) 0.0713(5) 0.057(6) Uani 0.148(6) 1 d PGU H 4
C336 C 0.5945(5) 0.6045(5) 0.1489(6) 0.057(6) Uani 0.148(6) 1 d PGU H 4
C337 C 0.6296(3) 0.6560(5) 0.2091(6) 0.058(6) Uani 0.148(6) 1 d PGU H 4
C338 C 0.65565(5) 0.6320(5) 0.2944(6) 0.061(6) Uani 0.148(6) 1 d PGU H 4
C339 C 0.6386(2) 0.5643(4) 0.3162(5) 0.060(6) Uani 0.148(6) 1 d PGU H 4
C340 C 0.5903(5) 0.5479(4) 0.3784(4) 0.061(6) Uani 0.148(6) 1 d PGU H 4
C341 C 0.5211(6) 0.4853(3) 0.3475(4) 0.057(6) Uani 0.148(6) 1 d PGU H 4
C342 C 0.4267(7) 0.4783(3) 0.3590(4) 0.058(6) Uani 0.148(6) 1 d PGU H 4
C343 C 0.3306(7) 0.4499(2) 0.2931(6) 0.054(6) Uani 0.148(6) 1 d PGU H 4
C344 C 0.2390(7) 0.4932(4) 0.3002(6) 0.055(6) Uani 0.148(6) 1 d PGU H 4
C345 C 0.1574(5) 0.5078(4) 0.2296(6) 0.053(6) Uani 0.148(6) 1 d PGU H 4
C346 C 0.1563(5) 0.4874(3) 0.1475(6) 0.048(6) Uani 0.148(6) 1 d PGU H 4
C347 C 0.1109(4) 0.5453(4) 0.0881(5) 0.054(6) Uani 0.148(6) 1 d PGU H 4
C348 C 0.1579(5) 0.5603(4) 0.0309(4) 0.063(6) Uani 0.148(6) 1 d PGU H 4
C349 C 0.2510(7) 0.5209(4) 0.0258(3) 0.067(6) Uani 0.148(6) 1 d PGU H 4
C350 C 0.3302(8) 0.5660(5) 0.00889(19) 0.057(6) Uani 0.148(6) 1 d PGU H 4
C351 C 0.4398(8) 0.5585(5) 0.0446(3) 0.057(6) Uani 0.148(6) 1 d PGU H 4
C352 C 0.4839(7) 0.5034(4) 0.1070(5) 0.056(6) Uani 0.148(6) 1 d PGU H 4
C353 C 0.5827(5) 0.5301(5) 0.1747(5) 0.058(6) Uani 0.148(6) 1 d PGU H 4
C354 C 0.6037(4) 0.5093(4) 0.2539(5) 0.055(6) Uani 0.148(6) 1 d PGU H 4
C355 C 0.5236(6) 0.4610(2) 0.2673(5) 0.047(5) Uani 0.148(6) 1 d PGU H 4
C356 C 0.4363(7) 0.43603(14) 0.2051(5) 0.052(6) Uani 0.148(6) 1 d PGU H 4
C357 C 0.3324(7) 0.43093(7) 0.2187(6) 0.055(6) Uani 0.148(6) 1 d PGU H 4
C358 C 0.2442(6) 0.4510(2) 0.1417(6) 0.056(6) Uani 0.148(6) 1 d PGU H 4
C359 C 0.2909(7) 0.4672(3) 0.0794(5) 0.066(6) Uani 0.148(6) 1 d PGU H 4
C360 C 0.4092(7) 0.4590(3) 0.1196(5) 0.057(6) Uani 0.148(6) 1 d PGU H 4
C401 C 0.6844(4) 0.8990(3) 0.1420(3) 0.0372(13) Uani 1 1 d . . .
C402 C 0.6040(4) 0.8998(3) 0.0617(4) 0.0414(14) Uani 1 1 d . . .
C403 C 0.6316(4) 0.8453(3) 0.0151(3) 0.0392(13) Uani 1 1 d . . .
C404 C 0.7263(4) 0.8125(3) 0.0661(3) 0.0391(13) Uani 1 1 d . . .
C405 C 0.7593(4) 0.8446(3) 0.1439(3) 0.0386(13) Uani 1 1 d . . .
C406 C 0.8187(4) 0.8088(3) 0.2174(4) 0.0462(15) Uani 1 1 d . . .
C407 C 0.8103(4) 0.8385(3) 0.2905(3) 0.0422(14) Uani 1 1 d . . .
H407 H 0.8571 0.8216 0.3429 0.051 Uiso 1 1 calc R . .
C408 C 0.7318(5) 0.8940(3) 0.2861(4) 0.0476(15) Uani 1 1 d . . .
H408 H 0.7274 0.9119 0.3363 0.057 Uiso 1 1 calc R . .
C409 C 0.6612(5) 0.9228(3) 0.2109(4) 0.0433(14) Uani 1 1 d . . .
C410 C 0.5603(5) 0.9582(3) 0.1942(4) 0.0472(15) Uani 1 1 d . . .
H410 H 0.5452 0.9819 0.2376 0.057 Uiso 1 1 calc R . .
C411 C 0.4794(5) 0.9586(3) 0.1112(4) 0.0511(16) Uani 1 1 d . . .
H411 H 0.4123 0.9833 0.1013 0.061 Uiso 1 1 calc R . .
C412 C 0.4972(5) 0.9235(3) 0.0444(4) 0.0462(14) Uani 1 1 d . . .
C413 C 0.4187(5) 0.8979(3) -0.0296(4) 0.0486(15) Uani 1 1 d . . .
H413 H 0.3468 0.9174 -0.0486 0.058 Uiso 1 1 calc R . .
C414 C 0.4468(5) 0.8422(3) -0.0764(3) 0.0455(14) Uani 1 1 d . . .
H414 H 0.3928 0.8261 -0.1264 0.055 Uiso 1 1 calc R . .
C415 C 0.5525(5) 0.8104(3) -0.0505(3) 0.0446(14) Uani 1 1 d . . .
C416 C 0.5843(5) 0.7441(3) -0.0704(3) 0.0494(16) Uani 1 1 d . . .
H416 H 0.5396 0.7209 -0.1198 0.059 Uiso 1 1 calc R . .
C417 C 0.6840(5) 0.7087(3) -0.0180(4) 0.0441(14) Uani 1 1 d . . .
H417 H 0.7029 0.6631 -0.0337 0.053 Uiso 1 1 calc R . .
C418 C 0.7528(4) 0.7408(3) 0.0556(4) 0.0445(14) Uani 1 1 d . . .
C419 C 0.8276(4) 0.7080(3) 0.1258(4) 0.0431(14) Uani 1 1 d . . .
H419 H 0.8576 0.6626 0.1202 0.052 Uiso 1 1 calc R . .
C420 C 0.8604(4) 0.7409(4) 0.2059(4) 0.0495(15) Uani 1 1 d . . .
H420 H 0.9110 0.7167 0.2520 0.059 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.083(7) 0.057(6) 0.127(8) -0.005(6) 0.036(6) 0.042(6)
C2 0.093(7) 0.030(6) 0.118(8) -0.022(6) 0.040(6) 0.024(6)
C3 0.100(7) 0.054(6) 0.089(7) -0.040(6) 0.037(6) 0.017(6)
C4 0.098(7) 0.073(7) 0.092(7) -0.023(6) 0.057(6) 0.022(6)
C5 0.069(6) 0.079(7) 0.124(7) -0.016(6) 0.060(6) 0.035(6)
C6 0.043(6) 0.085(7) 0.111(7) 0.003(6) 0.052(5) 0.018(5)
C7 0.027(6) 0.069(7) 0.116(7) 0.005(6) 0.014(6) 0.013(5)
C8 0.046(6) 0.060(6) 0.102(7) 0.025(6) 0.000(6) 0.026(5)
C9 0.082(7) 0.057(6) 0.123(8) 0.032(6) 0.011(7) 0.044(6)
C10 0.090(7) 0.045(6) 0.102(7) 0.045(6) 0.006(6) 0.023(6)
C11 0.096(7) 0.021(5) 0.113(7) 0.037(6) 0.030(6) 0.001(5)
C12 0.083(7) 0.014(5) 0.122(7) -0.009(6) 0.047(6) -0.007(5)
C13 0.077(6) 0.030(5) 0.108(7) -0.022(6) 0.025(6) -0.033(5)
C14 0.078(7) 0.051(6) 0.077(7) -0.044(6) 0.003(6) -0.037(6)
C15 0.093(7) 0.056(6) 0.055(6) -0.046(5) 0.012(6) -0.002(6)
C16 0.089(7) 0.068(7) 0.028(5) -0.022(5) 0.003(5) -0.005(6)
C17 0.111(7) 0.075(7) 0.037(6) -0.006(5) 0.030(6) -0.004(6)
C18 0.103(7) 0.074(7) 0.059(6) -0.011(6) 0.059(6) 0.001(6)
C19 0.087(6) 0.064(6) 0.065(6) 0.007(5) 0.067(5) -0.006(6)
C20 0.051(5) 0.077(6) 0.088(6) 0.006(5) 0.059(5) -0.016(5)
C21 0.048(6) 0.070(7) 0.122(7) 0.009(6) 0.037(6) -0.030(5)
C22 0.030(6) 0.068(7) 0.110(7) 0.005(6) 0.008(6) -0.019(5)
C23 0.058(6) 0.065(6) 0.082(7) -0.004(6) -0.024(6) -0.038(5)
C24 0.083(7) 0.070(7) 0.055(6) -0.003(6) -0.032(6) -0.012(6)
C25 0.079(7) 0.061(6) 0.063(7) 0.012(6) -0.027(6) 0.018(6)
C26 0.101(7) 0.068(7) 0.056(6) 0.038(6) -0.009(6) 0.020(6)
C27 0.116(7) 0.070(7) 0.040(6) 0.033(5) 0.023(6) 0.001(6)
C28 0.103(7) 0.067(7) 0.066(6) 0.036(6) 0.048(6) -0.010(6)
C29 0.088(7) 0.038(6) 0.096(7) 0.037(5) 0.046(6) -0.013(6)
C30 0.060(6) 0.038(5) 0.101(6) 0.008(5) 0.037(5) -0.031(5)
C31 0.049(6) 0.070(6) 0.109(7) 0.004(6) 0.036(6) -0.035(5)
C32 0.036(6) 0.062(6) 0.095(7) -0.013(6) 0.006(6) -0.031(5)
C33 0.060(6) 0.061(6) 0.060(6) -0.013(6) -0.014(6) -0.036(5)
C34 0.076(7) 0.062(6) 0.039(6) -0.011(5) -0.023(6) -0.006(6)
C35 0.068(7) 0.053(6) 0.052(6) 0.005(5) -0.023(6) 0.023(5)
C36 0.093(7) 0.064(6) 0.053(6) 0.032(6) 0.001(6) 0.029(6)
C37 0.104(7) 0.063(6) 0.040(6) 0.026(5) 0.029(5) 0.004(6)
C38 0.098(7) 0.056(6) 0.070(6) 0.028(5) 0.054(6) -0.010(6)
C39 0.097(7) 0.029(5) 0.097(7) 0.028(5) 0.055(6) -0.013(5)
C40 0.065(6) 0.029(5) 0.117(7) 0.009(6) 0.044(6) -0.031(5)
C41 0.080(6) 0.026(5) 0.115(7) -0.016(6) 0.027(6) -0.035(5)
C42 0.071(7) 0.047(6) 0.086(7) -0.036(6) -0.008(6) -0.041(5)
C43 0.093(7) 0.057(6) 0.051(6) -0.038(5) 0.004(6) -0.014(6)
C44 0.102(7) 0.079(7) 0.034(5) -0.021(5) 0.004(6) -0.018(6)
C45 0.119(7) 0.082(7) 0.036(6) 0.000(5) 0.034(6) -0.016(6)
C46 0.106(7) 0.084(7) 0.051(6) -0.010(5) 0.065(5) -0.014(6)
C47 0.091(7) 0.077(7) 0.065(6) 0.010(5) 0.070(5) -0.013(6)
C48 0.050(5) 0.078(6) 0.083(6) 0.003(5) 0.058(4) -0.017(5)
C49 0.039(5) 0.082(7) 0.103(7) 0.001(6) 0.050(5) 0.011(5)
C50 0.028(5) 0.063(6) 0.107(7) -0.004(6) 0.013(6) 0.008(5)
C51 0.046(6) 0.052(6) 0.094(7) 0.010(6) -0.008(6) 0.021(5)
C52 0.069(7) 0.048(6) 0.112(7) 0.018(6) 0.005(6) 0.038(6)
C53 0.083(7) 0.038(6) 0.089(7) 0.041(5) 0.013(6) 0.025(5)
C54 0.101(7) 0.016(5) 0.107(7) 0.028(5) 0.040(6) 0.002(5)
C55 0.085(7) 0.009(5) 0.115(7) -0.013(5) 0.047(6) -0.005(5)
C56 0.082(7) 0.027(5) 0.103(7) -0.028(5) 0.042(6) 0.012(5)
C57 0.099(7) 0.051(6) 0.082(7) -0.037(6) 0.040(6) 0.006(6)
C58 0.091(7) 0.071(7) 0.081(6) -0.021(6) 0.060(6) 0.008(6)
C59 0.061(6) 0.079(7) 0.114(7) -0.020(6) 0.059(6) 0.023(6)
C60 0.071(6) 0.051(6) 0.116(7) -0.017(6) 0.031(6) 0.032(5)
C101 0.087(9) 0.085(9) 0.090(9) 0.007(8) 0.000(8) 0.024(8)
C102 0.067(8) 0.083(9) 0.088(9) -0.013(8) 0.003(8) 0.021(8)
C103 0.052(8) 0.081(8) 0.089(9) -0.022(8) 0.023(7) 0.021(7)
C104 0.066(8) 0.072(8) 0.093(9) -0.025(8) 0.023(7) 0.031(7)
C105 0.088(9) 0.072(9) 0.097(9) -0.004(8) 0.011(8) 0.033(8)
C106 0.100(9) 0.056(8) 0.091(9) 0.001(8) 0.019(8) 0.022(8)
C107 0.102(9) 0.062(9) 0.089(9) 0.020(8) 0.025(8) 0.007(8)
C108 0.103(9) 0.076(9) 0.077(8) 0.026(8) 0.025(8) 0.012(8)
C109 0.099(9) 0.089(9) 0.071(9) 0.017(8) 0.007(8) 0.020(8)
C110 0.090(9) 0.090(9) 0.057(8) 0.008(8) 0.008(8) 0.010(8)
C111 0.082(9) 0.084(9) 0.061(9) -0.017(8) -0.002(8) 0.005(8)
C112 0.065(9) 0.080(9) 0.076(9) -0.018(8) -0.002(8) -0.001(8)
C113 0.069(9) 0.077(9) 0.093(9) -0.013(8) 0.006(8) -0.020(8)
C114 0.059(8) 0.074(8) 0.086(9) 0.002(8) 0.025(7) -0.029(7)
C115 0.046(8) 0.077(8) 0.086(8) -0.009(7) 0.042(7) -0.006(7)
C116 0.055(8) 0.067(8) 0.077(8) -0.005(7) 0.056(7) -0.005(7)
C117 0.063(7) 0.063(7) 0.068(7) -0.019(6) 0.053(6) 0.009(6)
C118 0.068(8) 0.059(8) 0.079(8) -0.033(7) 0.037(7) 0.020(7)
C119 0.077(8) 0.051(8) 0.061(8) -0.032(7) 0.036(7) 0.022(7)
C120 0.091(9) 0.048(8) 0.075(8) -0.012(7) 0.031(8) 0.012(7)
C121 0.093(9) 0.055(8) 0.079(8) -0.006(8) 0.021(8) -0.005(8)
C122 0.096(9) 0.062(8) 0.090(9) 0.015(8) 0.027(8) -0.015(8)
C123 0.070(8) 0.067(8) 0.083(8) 0.027(7) 0.036(7) -0.022(7)
C124 0.071(8) 0.071(8) 0.079(8) 0.021(7) 0.052(7) -0.011(7)
C125 0.088(9) 0.078(9) 0.070(8) 0.021(8) 0.040(8) 0.002(8)
C126 0.095(9) 0.085(9) 0.058(8) 0.010(7) 0.033(8) 0.005(8)
C127 0.092(9) 0.068(8) 0.053(8) -0.011(7) 0.043(7) 0.018(7)
C128 0.092(9) 0.066(8) 0.054(8) -0.028(7) 0.029(7) 0.016(8)
C129 0.095(9) 0.074(9) 0.065(9) -0.027(8) 0.008(8) -0.003(8)
C130 0.088(9) 0.067(9) 0.084(9) -0.019(8) 0.010(8) -0.016(8)
C131 0.100(9) 0.054(8) 0.091(9) -0.009(8) 0.020(8) -0.006(8)
C132 0.099(9) 0.060(8) 0.098(9) 0.009(8) 0.027(8) -0.019(8)
C133 0.074(8) 0.063(8) 0.085(8) 0.016(7) 0.038(7) -0.031(7)
C134 0.075(8) 0.065(8) 0.076(8) 0.010(7) 0.058(7) -0.015(7)
C135 0.095(9) 0.079(8) 0.067(8) 0.022(8) 0.043(8) -0.001(8)
C136 0.102(9) 0.090(9) 0.059(8) 0.006(7) 0.032(8) 0.007(8)
C137 0.088(8) 0.072(8) 0.057(8) -0.015(7) 0.046(7) 0.013(7)
C138 0.085(8) 0.069(8) 0.053(8) -0.033(7) 0.031(7) 0.016(7)
C139 0.094(9) 0.077(9) 0.058(8) -0.028(8) 0.009(8) 0.003(8)
C140 0.083(9) 0.067(9) 0.075(9) -0.016(8) 0.008(8) -0.015(8)
C141 0.071(9) 0.080(9) 0.085(9) -0.010(8) 0.004(8) -0.021(8)
C142 0.057(8) 0.080(9) 0.084(8) 0.013(8) 0.027(7) -0.024(7)
C143 0.044(8) 0.080(9) 0.089(8) 0.001(8) 0.039(7) -0.001(7)
C144 0.059(8) 0.074(8) 0.082(8) 0.002(7) 0.056(7) 0.002(7)
C145 0.072(8) 0.069(8) 0.070(8) -0.013(7) 0.061(7) 0.011(7)
C146 0.081(8) 0.069(8) 0.086(8) -0.025(7) 0.041(7) 0.027(7)
C147 0.090(8) 0.055(8) 0.070(8) -0.026(7) 0.041(7) 0.024(7)
C148 0.103(9) 0.051(8) 0.088(9) -0.010(8) 0.032(8) 0.018(8)
C149 0.109(9) 0.057(8) 0.096(9) 0.007(8) 0.020(8) 0.028(8)
C150 0.109(9) 0.062(9) 0.094(9) 0.021(8) 0.027(8) 0.006(8)
C151 0.112(9) 0.078(9) 0.079(9) 0.029(8) 0.025(8) 0.009(8)
C152 0.106(9) 0.091(9) 0.071(9) 0.021(8) 0.006(8) 0.017(8)
C153 0.101(9) 0.097(9) 0.056(8) 0.009(8) 0.008(8) 0.011(8)
C154 0.087(9) 0.089(9) 0.058(8) -0.016(8) 0.000(8) 0.011(8)
C155 0.069(9) 0.085(9) 0.073(9) -0.011(8) -0.003(8) 0.004(8)
C156 0.067(8) 0.085(9) 0.086(9) -0.006(8) 0.005(8) 0.025(8)
C157 0.050(8) 0.084(9) 0.090(9) -0.012(8) 0.025(7) 0.031(7)
C158 0.074(8) 0.078(8) 0.095(9) -0.015(8) 0.024(8) 0.041(8)
C159 0.097(9) 0.074(9) 0.101(9) 0.007(8) 0.011(8) 0.036(8)
C160 0.093(9) 0.084(9) 0.089(9) 0.014(8) -0.001(8) 0.025(8)
C201 0.126(11) 0.058(9) 0.063(9) 0.012(8) 0.034(9) 0.021(9)
C202 0.133(12) 0.048(9) 0.052(9) 0.012(8) 0.035(9) 0.019(9)
C203 0.131(11) 0.041(9) 0.038(9) 0.022(7) 0.047(9) 0.026(9)
C204 0.131(11) 0.049(9) 0.050(9) 0.025(8) 0.042(9) 0.035(9)
C205 0.127(11) 0.061(9) 0.066(9) 0.020(8) 0.035(9) 0.034(9)
C206 0.115(11) 0.056(9) 0.068(9) 0.022(8) 0.054(9) 0.039(9)
C207 0.108(11) 0.063(9) 0.070(9) 0.020(8) 0.064(8) 0.032(9)
C208 0.112(11) 0.064(9) 0.070(9) 0.020(8) 0.053(9) 0.015(9)
C209 0.119(11) 0.061(9) 0.072(9) 0.010(8) 0.039(9) 0.012(9)
C210 0.127(12) 0.055(9) 0.081(10) 0.005(8) 0.038(9) 0.003(9)
C211 0.137(12) 0.051(9) 0.075(10) -0.003(8) 0.037(9) 0.006(9)
C212 0.141(12) 0.045(9) 0.063(9) -0.001(8) 0.036(9) 0.015(9)
C213 0.137(12) 0.049(9) 0.056(9) -0.006(8) 0.056(9) 0.022(9)
C214 0.134(11) 0.055(9) 0.052(9) 0.007(8) 0.068(9) 0.026(9)
C215 0.133(11) 0.047(9) 0.042(9) 0.019(7) 0.063(9) 0.021(9)
C216 0.129(11) 0.049(9) 0.057(9) 0.027(8) 0.065(9) 0.017(9)
C217 0.134(11) 0.040(9) 0.064(9) 0.033(8) 0.059(9) 0.012(9)
C218 0.133(11) 0.038(9) 0.057(9) 0.032(8) 0.051(9) 0.029(9)
C219 0.135(11) 0.034(9) 0.066(9) 0.022(8) 0.052(9) 0.038(9)
C220 0.120(11) 0.041(9) 0.060(9) 0.016(8) 0.062(8) 0.049(8)
C221 0.120(11) 0.047(9) 0.062(9) 0.012(8) 0.069(8) 0.040(9)
C222 0.112(11) 0.058(9) 0.070(9) 0.017(8) 0.073(8) 0.034(9)
C223 0.118(11) 0.055(9) 0.057(9) 0.021(8) 0.076(8) 0.027(9)
C224 0.117(11) 0.056(9) 0.065(9) 0.031(8) 0.069(9) 0.016(9)
C225 0.116(11) 0.059(9) 0.078(9) 0.016(8) 0.059(9) 0.012(9)
C226 0.123(12) 0.050(9) 0.082(10) 0.013(8) 0.051(9) 0.004(9)
C227 0.138(12) 0.047(9) 0.081(9) 0.020(8) 0.050(9) 0.003(9)
C228 0.142(12) 0.045(9) 0.082(10) 0.012(8) 0.049(9) 0.011(9)
C229 0.142(12) 0.047(9) 0.078(10) 0.001(8) 0.045(9) 0.011(9)
C230 0.139(12) 0.049(9) 0.070(9) -0.003(8) 0.057(9) 0.022(9)
C231 0.131(12) 0.053(9) 0.071(9) 0.008(8) 0.065(9) 0.033(9)
C232 0.124(11) 0.063(9) 0.074(9) 0.010(8) 0.071(9) 0.033(9)
C233 0.122(11) 0.059(9) 0.063(9) 0.013(8) 0.076(9) 0.030(9)
C234 0.122(11) 0.058(9) 0.063(9) 0.026(8) 0.068(9) 0.018(9)
C235 0.124(11) 0.060(9) 0.076(9) 0.016(8) 0.058(9) 0.013(9)
C236 0.129(12) 0.051(9) 0.080(9) 0.015(8) 0.050(9) 0.004(9)
C237 0.137(12) 0.045(9) 0.080(9) 0.023(8) 0.051(9) 0.003(9)
C238 0.138(11) 0.040(9) 0.075(9) 0.014(8) 0.051(9) 0.015(9)
C239 0.140(12) 0.047(9) 0.068(9) 0.004(8) 0.046(9) 0.015(9)
C240 0.133(11) 0.048(9) 0.057(9) 0.003(8) 0.058(9) 0.027(9)
C241 0.135(11) 0.056(9) 0.039(9) -0.002(8) 0.058(9) 0.024(9)
C242 0.133(11) 0.057(9) 0.042(9) 0.013(8) 0.066(9) 0.026(9)
C243 0.136(11) 0.054(9) 0.038(8) 0.030(7) 0.060(9) 0.017(9)
C244 0.131(11) 0.053(9) 0.058(9) 0.031(8) 0.065(9) 0.014(9)
C245 0.137(12) 0.046(9) 0.064(9) 0.029(8) 0.059(9) 0.011(9)
C246 0.140(12) 0.047(9) 0.060(9) 0.029(8) 0.049(9) 0.023(9)
C247 0.142(12) 0.044(9) 0.074(9) 0.017(8) 0.049(9) 0.027(9)
C248 0.133(12) 0.049(9) 0.067(9) 0.013(8) 0.056(9) 0.038(9)
C249 0.128(12) 0.062(9) 0.069(9) 0.020(8) 0.049(9) 0.034(9)
C250 0.121(11) 0.066(9) 0.073(9) 0.014(8) 0.060(9) 0.031(9)
C251 0.122(11) 0.067(9) 0.070(9) 0.020(8) 0.053(9) 0.017(9)
C252 0.127(12) 0.064(10) 0.070(9) 0.013(8) 0.039(9) 0.014(9)
C253 0.132(12) 0.058(9) 0.080(10) 0.008(9) 0.039(9) 0.007(9)
C254 0.139(12) 0.056(9) 0.068(9) 0.002(8) 0.040(9) 0.009(9)
C255 0.142(12) 0.054(9) 0.051(9) 0.005(8) 0.037(9) 0.018(9)
C256 0.139(12) 0.056(9) 0.041(9) 0.020(8) 0.035(9) 0.019(9)
C257 0.138(12) 0.053(9) 0.034(9) 0.033(7) 0.043(9) 0.022(9)
C258 0.138(12) 0.059(9) 0.049(9) 0.031(8) 0.041(9) 0.031(9)
C259 0.134(12) 0.068(9) 0.063(9) 0.026(8) 0.034(9) 0.030(9)
C260 0.133(12) 0.064(9) 0.057(9) 0.016(8) 0.034(9) 0.024(9)
C301 0.075(9) 0.037(9) 0.047(9) 0.003(8) 0.011(8) 0.036(8)
C302 0.066(9) 0.029(8) 0.048(9) 0.006(8) 0.014(8) 0.031(8)
C303 0.069(9) 0.033(9) 0.060(9) 0.017(8) 0.018(8) 0.016(8)
C304 0.068(9) 0.037(9) 0.062(9) 0.011(8) 0.012(8) 0.012(8)
C305 0.079(10) 0.041(9) 0.056(9) 0.004(8) 0.000(8) 0.024(8)
C306 0.083(10) 0.050(9) 0.050(9) 0.002(8) -0.003(9) 0.022(8)
C307 0.078(10) 0.049(9) 0.040(9) 0.007(8) 0.012(8) 0.032(8)
C308 0.073(9) 0.049(9) 0.046(9) 0.012(8) 0.021(8) 0.044(8)
C309 0.068(9) 0.050(9) 0.050(9) 0.008(8) 0.015(8) 0.046(8)
C310 0.054(9) 0.057(9) 0.061(9) 0.010(8) 0.019(8) 0.044(8)
C311 0.050(9) 0.053(9) 0.058(9) 0.007(8) 0.010(8) 0.045(8)
C312 0.055(8) 0.037(8) 0.048(8) 0.006(6) 0.009(6) 0.033(7)
C313 0.066(9) 0.042(9) 0.052(9) 0.017(8) 0.003(8) 0.035(8)
C314 0.073(9) 0.044(9) 0.051(9) 0.031(8) 0.021(8) 0.029(8)
C315 0.066(9) 0.040(9) 0.061(9) 0.034(8) 0.026(8) 0.020(8)
C316 0.063(9) 0.048(9) 0.062(9) 0.041(8) 0.028(8) 0.011(8)
C317 0.053(9) 0.045(9) 0.068(9) 0.038(8) 0.020(8) 0.009(8)
C318 0.052(9) 0.038(9) 0.058(9) 0.023(8) 0.015(8) 0.002(8)
C319 0.054(9) 0.046(9) 0.060(9) 0.013(8) 0.005(8) 0.012(8)
C320 0.071(10) 0.052(9) 0.051(9) 0.006(8) -0.004(8) 0.014(8)
C321 0.069(10) 0.050(9) 0.044(9) 0.012(8) -0.006(8) 0.029(8)
C322 0.073(10) 0.052(9) 0.037(9) 0.018(8) 0.006(8) 0.034(8)
C323 0.074(10) 0.048(9) 0.047(9) 0.026(8) 0.016(8) 0.027(8)
C324 0.067(10) 0.050(9) 0.057(9) 0.028(8) 0.022(8) 0.024(8)
C325 0.063(9) 0.057(9) 0.055(9) 0.021(8) 0.026(8) 0.035(8)
C326 0.052(9) 0.058(9) 0.063(9) 0.024(8) 0.024(8) 0.033(8)
C327 0.041(9) 0.044(9) 0.071(9) 0.031(8) 0.018(8) 0.015(8)
C328 0.043(9) 0.047(9) 0.067(9) 0.012(8) 0.009(8) 0.019(8)
C329 0.047(9) 0.054(9) 0.060(9) 0.012(8) 0.003(8) 0.037(8)
C330 0.060(9) 0.050(9) 0.052(9) 0.010(8) -0.006(8) 0.041(8)
C331 0.064(9) 0.054(9) 0.047(9) 0.013(8) -0.006(8) 0.030(8)
C332 0.069(9) 0.060(9) 0.037(9) 0.022(8) 0.010(8) 0.029(8)
C333 0.075(9) 0.054(9) 0.043(9) 0.035(8) 0.022(8) 0.025(8)
C334 0.066(9) 0.056(9) 0.054(9) 0.036(8) 0.031(8) 0.024(8)
C335 0.065(9) 0.061(9) 0.054(9) 0.027(8) 0.033(8) 0.027(8)
C336 0.056(9) 0.061(9) 0.061(9) 0.026(8) 0.028(8) 0.029(8)
C337 0.051(9) 0.054(9) 0.068(9) 0.030(8) 0.022(8) 0.017(8)
C338 0.050(9) 0.053(9) 0.068(9) 0.015(8) 0.008(8) 0.020(8)
C339 0.052(9) 0.051(9) 0.061(9) 0.011(8) 0.001(8) 0.030(8)
C340 0.061(9) 0.046(9) 0.052(9) 0.009(8) -0.009(8) 0.037(8)
C341 0.064(9) 0.037(8) 0.053(9) 0.016(8) -0.001(8) 0.033(8)
C342 0.073(9) 0.038(9) 0.056(9) 0.026(8) 0.013(8) 0.027(8)
C343 0.061(9) 0.030(9) 0.066(9) 0.032(8) 0.018(8) 0.017(8)
C344 0.057(9) 0.040(9) 0.066(9) 0.032(8) 0.020(8) 0.011(8)
C345 0.045(9) 0.037(9) 0.071(9) 0.032(8) 0.013(8) 0.006(8)
C346 0.043(9) 0.030(9) 0.061(9) 0.017(8) 0.007(8) 0.002(8)
C347 0.046(9) 0.041(9) 0.061(9) 0.009(8) 0.000(8) 0.015(8)
C348 0.063(9) 0.050(9) 0.053(9) 0.007(8) -0.006(8) 0.016(8)
C349 0.078(10) 0.048(9) 0.053(9) 0.001(8) -0.003(8) 0.021(8)
C350 0.074(9) 0.053(9) 0.040(9) 0.008(8) 0.013(8) 0.029(8)
C351 0.072(9) 0.052(9) 0.049(9) 0.015(8) 0.026(8) 0.036(8)
C352 0.066(9) 0.047(9) 0.054(9) 0.005(8) 0.018(8) 0.042(8)
C353 0.056(9) 0.057(9) 0.060(9) 0.011(8) 0.021(8) 0.037(8)
C354 0.052(9) 0.051(9) 0.055(9) 0.006(8) 0.010(8) 0.037(8)
C355 0.051(8) 0.033(7) 0.048(8) 0.006(6) 0.009(6) 0.029(6)
C356 0.062(9) 0.025(8) 0.057(9) 0.008(8) 0.007(8) 0.028(8)
C357 0.063(9) 0.026(9) 0.068(9) 0.015(8) 0.012(8) 0.015(8)
C358 0.060(9) 0.030(9) 0.066(9) 0.006(8) 0.006(8) 0.009(8)
C359 0.075(10) 0.037(9) 0.062(9) 0.001(8) -0.005(8) 0.020(8)
C360 0.070(9) 0.031(9) 0.055(9) 0.005(8) 0.004(8) 0.033(8)
C401 0.050(3) 0.030(3) 0.041(3) -0.011(2) 0.029(3) -0.025(2)
C402 0.035(3) 0.029(3) 0.067(4) 0.022(3) 0.026(3) 0.001(2)
C403 0.047(3) 0.044(3) 0.033(3) -0.001(2) 0.022(2) -0.018(3)
C404 0.036(3) 0.038(3) 0.055(3) 0.001(2) 0.030(3) -0.006(2)
C405 0.032(3) 0.039(3) 0.045(3) 0.008(2) 0.014(2) -0.013(2)
C406 0.038(3) 0.053(4) 0.051(3) -0.009(3) 0.020(3) -0.014(3)
C407 0.036(3) 0.047(3) 0.039(3) 0.001(2) 0.008(2) -0.015(2)
C408 0.051(4) 0.048(3) 0.042(3) -0.006(3) 0.015(3) -0.018(3)
C409 0.046(3) 0.035(3) 0.052(3) -0.004(2) 0.021(3) -0.016(2)
C410 0.054(4) 0.029(3) 0.073(4) -0.010(3) 0.041(3) -0.004(2)
C411 0.066(4) 0.028(3) 0.075(4) 0.003(3) 0.045(4) 0.005(3)
C412 0.059(4) 0.029(3) 0.059(4) 0.014(3) 0.030(3) 0.003(3)
C413 0.053(4) 0.047(3) 0.041(3) 0.020(3) 0.011(3) -0.001(3)
C414 0.047(3) 0.054(4) 0.034(3) 0.013(3) 0.013(2) -0.006(3)
C415 0.053(4) 0.047(3) 0.042(3) 0.008(3) 0.026(3) -0.006(3)
C416 0.072(4) 0.051(4) 0.034(3) -0.010(3) 0.030(3) -0.026(3)
C417 0.060(4) 0.035(3) 0.056(3) -0.004(3) 0.042(3) -0.001(3)
C418 0.045(3) 0.043(3) 0.058(4) -0.003(3) 0.033(3) -0.009(3)
C419 0.034(3) 0.038(3) 0.064(4) 0.003(3) 0.025(3) 0.004(2)
C420 0.030(3) 0.059(4) 0.060(4) 0.011(3) 0.016(3) 0.002(3)

_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 C9 1.3606 . ?
C1 C2 1.4450 . ?
C1 C5 1.4832 . ?
C2 C12 1.3645 . ?
C2 C3 1.4579 . ?
C3 C15 1.3318 . ?
C3 C4 1.4573 . ?
C4 C18 1.3725 . ?
C4 C5 1.4415 . ?
C5 C6 1.3316 . ?
C6 C7 1.4571 . ?
C6 C20 1.4745 . ?
C7 C8 1.3668 . ?
C7 C22 1.4865 . ?
C8 C9 1.4588 . ?
C8 C25 1.4612 . ?
C9 C10 1.4800 . ?
C10 C11 1.3627 . ?
C10 C26 1.4530 . ?
C11 C29 1.4502 . ?
C11 C12 1.4589 . ?
C12 C13 1.4630 . ?
C13 C14 1.3216 . ?
C13 C30 1.4534 . ?
C14 C15 1.4718 . ?
C14 C33 1.4736 . ?
C15 C16 1.4987 . ?
C16 C17 1.3426 . ?
C16 C34 1.4620 . ?
C17 C18 1.4750 . ?
C17 C37 1.4797 . ?
C18 C19 1.4456 . ?
C19 C20 1.3685 . ?
C19 C38 1.4905 . ?
C20 C21 1.4373 . ?
C21 C40 1.3035 . ?
C21 C22 1.4406 . ?
C22 C23 1.3988 . ?
C23 C24 1.4155 . ?
C23 C42 1.5006 . ?
C24 C25 1.3799 . ?
C24 C44 1.4632 . ?
C25 C26 1.4635 . ?
C26 C27 1.3599 . ?
C27 C28 1.4654 . ?
C27 C45 1.4863 . ?
C28 C29 1.3583 . ?
C28 C47 1.4861 . ?
C29 C30 1.4417 . ?
C30 C31 1.3150 . ?
C31 C32 1.4222 . ?
C31 C48 1.4561 . ?
C32 C33 1.3851 . ?
C32 C50 1.4740 . ?
C33 C34 1.4110 . ?
C34 C35 1.3584 . ?
C35 C36 1.4455 . ?
C35 C51 1.4570 . ?
C36 C37 1.3726 . ?
C36 C53 1.4702 . ?
C37 C38 1.4556 . ?
C38 C39 1.3523 . ?
C39 C54 1.4403 . ?
C39 C40 1.4592 . ?
C40 C41 1.4476 . ?
C41 C42 1.3212 . ?
C41 C55 1.4690 . ?
C42 C43 1.4749 . ?
C43 C57 1.3350 . ?
C43 C44 1.4965 . ?
C44 C45 1.3313 . ?
C45 C46 1.4733 . ?
C46 C58 1.3864 . ?
C46 C47 1.4441 . ?
C47 C48 1.3675 . ?
C48 C49 1.4650 . ?
C49 C59 1.3383 . ?
C49 C50 1.4379 . ?
C50 C51 1.3606 . ?
C51 C52 1.4498 . ?
C52 C60 1.3480 . ?
C52 C53 1.4974 . ?
C53 C54 1.3587 . ?
C54 C55 1.4550 . ?
C55 C56 1.3454 . ?
C56 C57 1.4697 . ?
C56 C60 1.4703 . ?
C57 C58 1.4600 . ?
C58 C59 1.4421 . ?
C59 C60 1.4546 . ?
C101 C109 1.3737 . ?
C101 C102 1.4660 . ?
C101 C105 1.4838 . ?
C102 C112 1.3570 . ?
C102 C103 1.4598 . ?
C103 C115 1.3451 . ?
C103 C104 1.4431 . ?
C104 C118 1.3698 . ?
C104 C105 1.4455 . ?
C105 C106 1.3349 . ?
C106 C120 1.4651 . ?
C106 C107 1.4676 . ?
C107 C108 1.3499 . ?
C107 C122 1.4730 . ?
C108 C125 1.4496 . ?
C108 C109 1.4685 . ?
C109 C110 1.4762 . ?
C110 C111 1.3469 . ?
C110 C126 1.4625 . ?
C111 C129 1.4412 . ?
C111 C112 1.4685 . ?
C112 C113 1.4686 . ?
C113 C114 1.3184 . ?
C113 C130 1.4593 . ?
C114 C133 1.4829 . ?
C114 C115 1.4841 . ?
C115 C116 1.4862 . ?
C116 C117 1.3630 . ?
C116 C134 1.4520 . ?
C117 C118 1.4543 . ?
C117 C137 1.4962 . ?
C118 C119 1.4468 . ?
C119 C120 1.3603 . ?
C119 C138 1.4842 . ?
C120 C121 1.4398 . ?
C121 C140 1.3298 . ?
C121 C122 1.4432 . ?
C122 C123 1.3846 . ?
C123 C124 1.4162 . ?
C123 C142 1.5054 . ?
C124 C125 1.3970 . ?
C124 C144 1.4513 . ?
C125 C126 1.4398 . ?
C126 C127 1.3528 . ?
C127 C128 1.4408 . ?
C127 C145 1.4921 . ?
C128 C129 1.3665 . ?
C128 C147 1.4705 . ?
C129 C130 1.4488 . ?
C130 C131 1.3258 . ?
C131 C132 1.4413 . ?
C131 C148 1.4551 . ?
C132 C133 1.3824 . ?
C132 C150 1.4593 . ?
C133 C134 1.4157 . ?
C134 C135 1.3828 . ?
C135 C136 1.4444 . ?
C135 C151 1.4553 . ?
C136 C137 1.3670 . ?
C136 C153 1.4834 . ?
C137 C138 1.4527 . ?
C138 C139 1.3494 . ?
C139 C154 1.4441 . ?
C139 C140 1.4535 . ?
C140 C141 1.4536 . ?
C141 C142 1.3059 . ?
C141 C155 1.4637 . ?
C142 C143 1.4702 . ?
C143 C157 1.3500 . ?
C143 C144 1.4822 . ?
C144 C145 1.3371 . ?
C145 C146 1.4577 . ?
C146 C158 1.3771 . ?
C146 C147 1.4494 . ?
C147 C148 1.3695 . ?
C148 C149 1.4567 . ?
C149 C159 1.3271 . ?
C149 C150 1.4549 . ?
C150 C151 1.3529 . ?
C151 C152 1.4505 . ?
C152 C160 1.3599 . ?
C152 C153 1.4780 . ?
C153 C154 1.3606 . ?
C154 C155 1.4671 . ?
C155 C156 1.3497 . ?
C156 C157 1.4675 . ?
C156 C160 1.4744 . ?
C157 C158 1.4486 . ?
C158 C159 1.4499 . ?
C159 C160 1.4713 . ?
C201 C209 1.3670 . ?
C201 C202 1.4533 . ?
C201 C205 1.4534 . ?
C202 C212 1.3673 . ?
C202 C203 1.4533 . ?
C203 C215 1.3670 . ?
C203 C204 1.4533 . ?
C204 C218 1.3670 . ?
C204 C205 1.4535 . ?
C205 C206 1.3669 . ?
C206 C207 1.4533 . ?
C206 C220 1.4533 . ?
C207 C208 1.3671 . ?
C207 C222 1.4532 . ?
C208 C225 1.4531 . ?
C208 C209 1.4533 . ?
C209 C210 1.4532 . ?
C210 C211 1.3669 . ?
C210 C226 1.4535 . ?
C211 C212 1.4530 . ?
C211 C229 1.4533 . ?
C212 C213 1.4534 . ?
C213 C214 1.3670 . ?
C213 C230 1.4533 . ?
C214 C215 1.4533 . ?
C214 C233 1.4533 . ?
C215 C216 1.4532 . ?
C216 C217 1.3671 . ?
C216 C234 1.4534 . ?
C217 C218 1.4532 . ?
C217 C237 1.4533 . ?
C218 C219 1.4533 . ?
C219 C220 1.3672 . ?
C219 C238 1.4532 . ?
C220 C221 1.4533 . ?
C221 C240 1.3669 . ?
C221 C222 1.4535 . ?
C222 C223 1.3673 . ?
C223 C224 1.4532 . ?
C223 C242 1.4535 . ?
C224 C225 1.3673 . ?
C224 C244 1.4533 . ?
C225 C226 1.4532 . ?
C226 C227 1.3670 . ?
C227 C245 1.4532 . ?
C227 C228 1.4534 . ?
C228 C229 1.3669 . ?
C228 C247 1.4534 . ?
C229 C230 1.4535 . ?
C230 C231 1.3669 . ?
C231 C232 1.4531 . ?
C231 C248 1.4535 . ?
C232 C233 1.3670 . ?
C232 C250 1.4533 . ?
C233 C234 1.4533 . ?
C234 C235 1.3671 . ?
C235 C251 1.4532 . ?
C235 C236 1.4534 . ?
C236 C237 1.3671 . ?
C236 C253 1.4535 . ?
C237 C238 1.4533 . ?
C238 C239 1.3671 . ?
C239 C254 1.4532 . ?
C239 C240 1.4534 . ?
C240 C241 1.4535 . ?
C241 C242 1.3668 . ?
C241 C255 1.4533 . ?
C242 C243 1.4532 . ?
C243 C257 1.3671 . ?
C243 C244 1.4535 . ?
C244 C245 1.3670 . ?
C245 C246 1.4533 . ?
C246 C258 1.3669 . ?
C246 C247 1.4534 . ?
C247 C248 1.3670 . ?
C248 C249 1.4533 . ?
C249 C259 1.3670 . ?
C249 C250 1.4535 . ?
C250 C251 1.3672 . ?
C251 C252 1.4532 . ?
C252 C260 1.3668 . ?
C252 C253 1.4530 . ?
C253 C254 1.3670 . ?
C254 C255 1.4535 . ?
C255 C256 1.3671 . ?
C256 C260 1.4534 . ?
C256 C257 1.4534 . ?
C257 C258 1.4534 . ?
C258 C259 1.4534 . ?
C259 C260 1.4535 . ?
C301 C309 1.3685 . ?
C301 C302 1.4576 . ?
C301 C305 1.4743 . ?
C302 C312 1.3446 . ?
C302 C303 1.4563 . ?
C303 C315 1.3396 . ?
C303 C304 1.4609 . ?
C304 C318 1.3682 . ?
C304 C305 1.4389 . ?
C305 C306 1.3449 . ?
C306 C307 1.4541 . ?
C306 C320 1.4576 . ?
C307 C308 1.3448 . ?
C307 C322 1.4850 . ?
C308 C325 1.4512 . ?
C308 C309 1.4708 . ?
C309 C310 1.4825 . ?
C310 C311 1.3460 . ?
C310 C326 1.4556 . ?
C311 C329 1.4367 . ?
C311 C312 1.4740 . ?
C312 C313 1.4836 . ?
C313 C314 1.3302 . ?
C313 C330 1.4636 . ?
C314 C315 1.4760 . ?
C314 C333 1.4807 . ?
C315 C316 1.4858 . ?
C316 C317 1.3543 . ?
C316 C334 1.4551 . ?
C317 C318 1.4632 . ?
C317 C337 1.4845 . ?
C318 C319 1.4564 . ?
C319 C320 1.3538 . ?
C319 C338 1.4734 . ?
C320 C321 1.4466 . ?
C321 C340 1.3149 . ?
C321 C322 1.4481 . ?
C322 C323 1.3889 . ?
C323 C324 1.4254 . ?
C323 C342 1.4949 . ?
C324 C325 1.3804 . ?
C324 C344 1.4533 . ?
C325 C326 1.4447 . ?
C326 C327 1.3551 . ?
C327 C328 1.4496 . ?
C327 C345 1.4877 . ?
C328 C329 1.3595 . ?
C328 C347 1.4604 . ?
C329 C330 1.4494 . ?
C330 C331 1.3289 . ?
C331 C332 1.4370 . ?
C331 C348 1.4646 . ?
C332 C333 1.3810 . ?
C332 C350 1.4753 . ?
C333 C334 1.4220 . ?
C334 C335 1.3776 . ?
C335 C336 1.4568 . ?
C335 C351 1.4576 . ?
C336 C337 1.3694 . ?
C336 C353 1.4786 . ?
C337 C338 1.4630 . ?
C338 C339 1.3552 . ?
C339 C354 1.4387 . ?
C339 C340 1.4602 . ?
C340 C341 1.4556 . ?
C341 C342 1.3227 . ?
C341 C355 1.4718 . ?
C342 C343 1.4633 . ?
C343 C357 1.3434 . ?
C343 C344 1.4841 . ?
C344 C345 1.3351 . ?
C345 C346 1.4643 . ?
C346 C358 1.3690 . ?
C346 C347 1.4610 . ?
C347 C348 1.3662 . ?
C348 C349 1.4505 . ?
C349 C359 1.3366 . ?
C349 C350 1.4401 . ?
C350 C351 1.3507 . ?
C351 C352 1.4509 . ?
C352 C360 1.3550 . ?
C352 C353 1.4878 . ?
C353 C354 1.3565 . ?
C354 C355 1.4587 . ?
C355 C356 1.3434 . ?
C356 C360 1.4581 . ?
C356 C357 1.4621 . ?
C357 C358 1.4679 . ?
C358 C359 1.4466 . ?
C359 C360 1.4611 . ?
C401 C405 1.399(8) . ?
C401 C409 1.403(8) . ?
C401 C402 1.414(8) . ?
C402 C412 1.391(8) . ?
C402 C403 1.420(8) . ?
C403 C404 1.382(8) . ?
C403 C415 1.396(8) . ?
C404 C405 1.393(8) . ?
C404 C418 1.406(8) . ?
C405 C406 1.402(8) . ?
C406 C420 1.418(9) . ?
C406 C407 1.420(8) . ?
C407 C408 1.437(9) . ?
C407 H407 0.9500 . ?
C408 C409 1.408(8) . ?
C408 H408 0.9500 . ?
C409 C410 1.409(8) . ?
C410 C411 1.451(9) . ?
C410 H410 0.9500 . ?
C411 C412 1.417(8) . ?
C411 H411 0.9500 . ?
C412 C413 1.410(8) . ?
C413 C414 1.442(9) . ?
C413 H413 0.9500 . ?
C414 C415 1.420(8) . ?
C414 H414 0.9500 . ?
C415 C416 1.384(8) . ?
C416 C417 1.455(9) . ?
C416 H416 0.9500 . ?
C417 C418 1.406(8) . ?
C417 H417 0.9500 . ?
C418 C419 1.401(8) . ?
C419 C420 1.435(8) . ?
C419 H419 0.9500 . ?
C420 H420 0.9500 . ?

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
C9 C1 C2 115.3 . . ?
C9 C1 C5 121.1 . . ?
C2 C1 C5 109.3 . . ?
C12 C2 C1 122.5 . . ?
C12 C2 C3 118.0 . . ?
C1 C2 C3 107.5 . . ?
C15 C3 C4 121.5 . . ?
C15 C3 C2 120.0 . . ?
C4 C3 C2 107.4 . . ?
C18 C4 C5 119.6 . . ?
C18 C4 C3 117.0 . . ?
C5 C4 C3 110.0 . . ?
C6 C5 C4 122.6 . . ?
C6 C5 C1 122.4 . . ?
C4 C5 C1 105.5 . . ?
C5 C6 C7 118.4 . . ?
C5 C6 C20 119.3 . . ?
C7 C6 C20 110.3 . . ?
C8 C7 C6 117.9 . . ?
C8 C7 C22 123.8 . . ?
C6 C7 C22 105.1 . . ?
C7 C8 C9 125.6 . . ?
C7 C8 C25 116.8 . . ?
C9 C8 C25 106.1 . . ?
C1 C9 C8 114.3 . . ?
C1 C9 C10 123.2 . . ?
C8 C9 C10 110.8 . . ?
C11 C10 C26 123.6 . . ?
C11 C10 C9 120.6 . . ?
C26 C10 C9 104.7 . . ?
C10 C11 C29 117.4 . . ?
C10 C11 C12 116.2 . . ?
C29 C11 C12 112.5 . . ?
C2 C12 C11 122.2 . . ?
C2 C12 C13 122.0 . . ?
C11 C12 C13 103.6 . . ?
C14 C13 C30 120.9 . . ?
C14 C13 C12 118.6 . . ?
C30 C13 C12 109.4 . . ?
C13 C14 C15 120.3 . . ?
C13 C14 C33 120.6 . . ?
C15 C14 C33 107.0 . . ?
C3 C15 C14 121.0 . . ?
C3 C15 C16 123.9 . . ?
C14 C15 C16 103.5 . . ?
C17 C16 C34 121.8 . . ?
C17 C16 C15 112.7 . . ?
C34 C16 C15 112.8 . . ?
C16 C17 C18 125.1 . . ?
C16 C17 C37 117.6 . . ?
C18 C17 C37 105.2 . . ?
C4 C18 C19 118.0 . . ?
C4 C18 C17 119.7 . . ?
C19 C18 C17 110.2 . . ?
C20 C19 C18 122.7 . . ?
C20 C19 C38 115.7 . . ?
C18 C19 C38 107.8 . . ?
C19 C20 C21 125.0 . . ?
C19 C20 C6 117.7 . . ?
C21 C20 C6 106.0 . . ?
C40 C21 C20 120.6 . . ?
C40 C21 C22 118.7 . . ?
C20 C21 C22 109.9 . . ?
C23 C22 C21 122.7 . . ?
C23 C22 C7 117.4 . . ?
C21 C22 C7 108.6 . . ?
C22 C23 C24 118.3 . . ?
C22 C23 C42 115.6 . . ?
C24 C23 C42 111.0 . . ?
C25 C24 C23 124.1 . . ?
C25 C24 C44 121.7 . . ?
C23 C24 C44 104.6 . . ?
C24 C25 C8 119.4 . . ?
C24 C25 C26 120.0 . . ?
C8 C25 C26 108.2 . . ?
C27 C26 C10 119.9 . . ?
C27 C26 C25 116.9 . . ?
C10 C26 C25 110.1 . . ?
C26 C27 C28 115.7 . . ?
C26 C27 C45 123.0 . . ?
C28 C27 C45 109.6 . . ?
C29 C28 C27 124.7 . . ?
C29 C28 C47 113.9 . . ?
C27 C28 C47 106.8 . . ?
C28 C29 C30 127.1 . . ?
C28 C29 C11 118.2 . . ?
C30 C29 C11 104.8 . . ?
C31 C30 C29 118.5 . . ?
C31 C30 C13 119.7 . . ?
C29 C30 C13 109.4 . . ?
C30 C31 C32 121.0 . . ?
C30 C31 C48 118.0 . . ?
C32 C31 C48 108.7 . . ?
C33 C32 C31 121.3 . . ?
C33 C32 C50 116.5 . . ?
C31 C32 C50 110.5 . . ?
C32 C33 C34 118.6 . . ?
C32 C33 C14 116.5 . . ?
C34 C33 C14 113.4 . . ?
C35 C34 C33 124.9 . . ?
C35 C34 C16 118.4 . . ?
C33 C34 C16 103.2 . . ?
C34 C35 C36 123.0 . . ?
C34 C35 C51 118.4 . . ?
C36 C35 C51 109.3 . . ?
C37 C36 C35 116.5 . . ?
C37 C36 C53 118.7 . . ?
C35 C36 C53 110.6 . . ?
C36 C37 C38 116.1 . . ?
C36 C37 C17 122.7 . . ?
C38 C37 C17 110.3 . . ?
C39 C38 C37 125.2 . . ?
C39 C38 C19 115.7 . . ?
C37 C38 C19 106.6 . . ?
C38 C39 C54 118.2 . . ?
C38 C39 C40 127.1 . . ?
C54 C39 C40 104.9 . . ?
C21 C40 C41 121.5 . . ?
C21 C40 C39 115.8 . . ?
C41 C40 C39 109.0 . . ?
C42 C41 C40 122.0 . . ?
C42 C41 C55 117.7 . . ?
C40 C41 C55 109.3 . . ?
C41 C42 C43 120.6 . . ?
C41 C42 C23 119.3 . . ?
C43 C42 C23 107.9 . . ?
C57 C43 C42 121.0 . . ?
C57 C43 C44 124.4 . . ?
C42 C43 C44 103.2 . . ?
C45 C44 C24 118.9 . . ?
C45 C44 C43 113.7 . . ?
C24 C44 C43 112.7 . . ?
C44 C45 C46 124.8 . . ?
C44 C45 C27 119.3 . . ?
C46 C45 C27 105.4 . . ?
C58 C46 C47 118.3 . . ?
C58 C46 C45 119.1 . . ?
C47 C46 C45 110.2 . . ?
C48 C47 C46 121.0 . . ?
C48 C47 C28 118.5 . . ?
C46 C47 C28 107.9 . . ?
C47 C48 C31 124.0 . . ?
C47 C48 C49 120.1 . . ?
C31 C48 C49 105.1 . . ?
C59 C49 C50 116.9 . . ?
C59 C49 C48 118.5 . . ?
C50 C49 C48 111.8 . . ?
C51 C50 C49 119.9 . . ?
C51 C50 C32 124.4 . . ?
C49 C50 C32 103.9 . . ?
C50 C51 C52 123.7 . . ?
C50 C51 C35 116.9 . . ?
C52 C51 C35 105.1 . . ?
C60 C52 C51 114.8 . . ?
C60 C52 C53 122.6 . . ?
C51 C52 C53 112.3 . . ?
C54 C53 C36 123.3 . . ?
C54 C53 C52 121.7 . . ?
C36 C53 C52 102.5 . . ?
C53 C54 C39 118.1 . . ?
C53 C54 C55 115.4 . . ?
C39 C54 C55 112.5 . . ?
C56 C55 C54 122.3 . . ?
C56 C55 C41 123.2 . . ?
C54 C55 C41 103.9 . . ?
C55 C56 C57 117.8 . . ?
C55 C56 C60 123.6 . . ?
C57 C56 C60 105.1 . . ?
C43 C57 C58 120.0 . . ?
C43 C57 C56 119.6 . . ?
C58 C57 C56 108.1 . . ?
C46 C58 C59 119.9 . . ?
C46 C58 C57 117.9 . . ?
C59 C58 C57 110.1 . . ?
C49 C59 C58 122.1 . . ?
C49 C59 C60 122.7 . . ?
C58 C59 C60 105.5 . . ?
C52 C60 C59 121.6 . . ?
C52 C60 C56 114.2 . . ?
C59 C60 C56 111.2 . . ?
C109 C101 C102 116.6 . . ?
C109 C101 C105 124.4 . . ?
C102 C101 C105 107.9 . . ?
C112 C102 C103 121.2 . . ?
C112 C102 C101 121.9 . . ?
C103 C102 C101 106.5 . . ?
C115 C103 C104 118.3 . . ?
C115 C103 C102 118.6 . . ?
C104 C103 C102 109.6 . . ?
C118 C104 C103 121.5 . . ?
C118 C104 C105 121.8 . . ?
C103 C104 C105 108.1 . . ?
C106 C105 C104 120.8 . . ?
C106 C105 C101 116.9 . . ?
C104 C105 C101 107.6 . . ?
C105 C106 C120 118.4 . . ?
C105 C106 C107 120.5 . . ?
C120 C106 C107 108.9 . . ?
C108 C107 C106 122.0 . . ?
C108 C107 C122 120.5 . . ?
C106 C107 C122 106.1 . . ?
C107 C108 C125 120.4 . . ?
C107 C108 C109 120.1 . . ?
C125 C108 C109 107.0 . . ?
C101 C109 C108 116.1 . . ?
C101 C109 C110 121.4 . . ?
C108 C109 C110 109.2 . . ?
C111 C110 C126 121.2 . . ?
C111 C110 C109 120.8 . . ?
C126 C110 C109 105.3 . . ?
C110 C111 C129 123.0 . . ?
C110 C111 C112 118.2 . . ?
C129 C111 C112 110.4 . . ?
C102 C112 C111 120.6 . . ?
C102 C112 C113 121.2 . . ?
C111 C112 C113 103.5 . . ?
C114 C113 C130 118.7 . . ?
C114 C113 C112 116.0 . . ?
C130 C113 C112 111.6 . . ?
C113 C114 C133 120.1 . . ?
C113 C114 C115 124.6 . . ?
C133 C114 C115 106.5 . . ?
C103 C115 C114 118.4 . . ?
C103 C115 C116 122.9 . . ?
C114 C115 C116 105.6 . . ?
C117 C116 C134 121.7 . . ?
C117 C116 C115 116.3 . . ?
C134 C116 C115 110.1 . . ?
C116 C117 C118 122.2 . . ?
C116 C117 C137 121.9 . . ?
C118 C117 C137 103.8 . . ?
C104 C118 C119 116.9 . . ?
C104 C118 C117 118.6 . . ?
C119 C118 C117 111.0 . . ?
C120 C119 C118 121.3 . . ?
C120 C119 C138 114.9 . . ?
C118 C119 C138 108.5 . . ?
C119 C120 C121 124.8 . . ?
C119 C120 C106 120.3 . . ?
C121 C120 C106 107.0 . . ?
C140 C121 C120 121.0 . . ?
C140 C121 C122 115.4 . . ?
C120 C121 C122 109.3 . . ?
C123 C122 C121 122.2 . . ?
C123 C122 C107 120.7 . . ?
C121 C122 C107 108.4 . . ?
C122 C123 C124 116.7 . . ?
C122 C123 C142 119.1 . . ?
C124 C123 C142 108.8 . . ?
C125 C124 C123 124.4 . . ?
C125 C124 C144 117.0 . . ?
C123 C124 C144 106.9 . . ?
C124 C125 C126 120.8 . . ?
C124 C125 C108 117.3 . . ?
C126 C125 C108 108.5 . . ?
C127 C126 C125 122.9 . . ?
C127 C126 C110 116.5 . . ?
C125 C126 C110 110.0 . . ?
C126 C127 C128 121.0 . . ?
C126 C127 C145 115.3 . . ?
C128 C127 C145 109.7 . . ?
C129 C128 C127 123.4 . . ?
C129 C128 C147 118.6 . . ?
C127 C128 C147 107.6 . . ?
C128 C129 C111 114.7 . . ?
C128 C129 C130 122.9 . . ?
C111 C129 C130 108.9 . . ?
C131 C130 C129 118.2 . . ?
C131 C130 C113 122.1 . . ?
C129 C130 C113 105.5 . . ?
C130 C131 C132 121.0 . . ?
C130 C131 C148 120.8 . . ?
C132 C131 C148 108.1 . . ?
C133 C132 C131 117.5 . . ?
C133 C132 C150 121.1 . . ?
C131 C132 C150 109.9 . . ?
C132 C133 C134 116.6 . . ?
C132 C133 C114 120.4 . . ?
C134 C133 C114 110.8 . . ?
C135 C134 C133 125.1 . . ?
C135 C134 C116 116.2 . . ?
C133 C134 C116 107.0 . . ?
C134 C135 C136 122.4 . . ?
C134 C135 C151 116.0 . . ?
C136 C135 C151 108.8 . . ?
C137 C136 C135 122.4 . . ?
C137 C136 C153 113.9 . . ?
C135 C136 C153 109.9 . . ?
C136 C137 C138 122.8 . . ?
C136 C137 C117 115.1 . . ?
C138 C137 C117 111.5 . . ?
C139 C138 C137 122.4 . . ?
C139 C138 C119 118.1 . . ?
C137 C138 C119 105.2 . . ?
C138 C139 C154 116.1 . . ?
C138 C139 C140 125.8 . . ?
C154 C139 C140 109.8 . . ?
C121 C140 C139 115.2 . . ?
C121 C140 C141 124.2 . . ?
C139 C140 C141 104.3 . . ?
C142 C141 C140 121.6 . . ?
C142 C141 C155 115.7 . . ?
C140 C141 C155 112.6 . . ?
C141 C142 C143 123.2 . . ?
C141 C142 C123 116.9 . . ?
C143 C142 C123 108.5 . . ?
C157 C143 C142 119.9 . . ?
C157 C143 C144 122.0 . . ?
C142 C143 C144 103.9 . . ?
C145 C144 C124 121.1 . . ?
C145 C144 C143 117.3 . . ?
C124 C144 C143 111.8 . . ?
C144 C145 C146 123.0 . . ?
C144 C145 C127 122.7 . . ?
C146 C145 C127 104.6 . . ?
C158 C146 C147 116.7 . . ?
C158 C146 C145 117.2 . . ?
C147 C146 C145 110.6 . . ?
C148 C147 C146 122.0 . . ?
C148 C147 C128 117.4 . . ?
C146 C147 C128 107.2 . . ?
C147 C148 C131 121.9 . . ?
C147 C148 C149 120.3 . . ?
C131 C148 C149 106.5 . . ?
C159 C149 C150 120.0 . . ?
C159 C149 C148 117.4 . . ?
C150 C149 C148 110.3 . . ?
C151 C150 C149 121.5 . . ?
C151 C150 C132 119.5 . . ?
C149 C150 C132 105.2 . . ?
C150 C151 C152 119.9 . . ?
C150 C151 C135 121.6 . . ?
C152 C151 C135 106.2 . . ?
C160 C152 C151 116.9 . . ?
C160 C152 C153 125.0 . . ?
C151 C152 C153 111.4 . . ?
C154 C153 C152 122.3 . . ?
C154 C153 C136 122.5 . . ?
C152 C153 C136 103.6 . . ?
C153 C154 C139 121.7 . . ?
C153 C154 C155 114.1 . . ?
C139 C154 C155 109.3 . . ?
C156 C155 C141 124.6 . . ?
C156 C155 C154 121.7 . . ?
C141 C155 C154 103.7 . . ?
C155 C156 C157 117.4 . . ?
C155 C156 C160 125.9 . . ?
C157 C156 C160 104.6 . . ?
C143 C157 C158 118.0 . . ?
C143 C157 C156 119.2 . . ?
C158 C157 C156 110.6 . . ?
C146 C158 C157 122.0 . . ?
C146 C158 C159 120.3 . . ?
C157 C158 C159 107.7 . . ?
C149 C159 C158 123.2 . . ?
C149 C159 C160 118.0 . . ?
C158 C159 C160 107.3 . . ?
C152 C160 C159 122.7 . . ?
C152 C160 C156 110.7 . . ?
C159 C160 C156 109.6 . . ?
C209 C201 C202 120.0 . . ?
C209 C201 C205 120.0 . . ?
C202 C201 C205 108.0 . . ?
C212 C202 C201 120.0 . . ?
C212 C202 C203 120.0 . . ?
C201 C202 C203 108.0 . . ?
C215 C203 C202 120.0 . . ?
C215 C203 C204 120.0 . . ?
C202 C203 C204 108.0 . . ?
C218 C204 C203 120.0 . . ?
C218 C204 C205 120.0 . . ?
C203 C204 C205 108.0 . . ?
C206 C205 C201 120.0 . . ?
C206 C205 C204 120.0 . . ?
C201 C205 C204 108.0 . . ?
C205 C206 C207 120.0 . . ?
C205 C206 C220 120.0 . . ?
C207 C206 C220 108.0 . . ?
C208 C207 C222 120.0 . . ?
C208 C207 C206 120.0 . . ?
C222 C207 C206 108.0 . . ?
C207 C208 C225 120.0 . . ?
C207 C208 C209 120.0 . . ?
C225 C208 C209 108.0 . . ?
C201 C209 C210 120.0 . . ?
C201 C209 C208 120.0 . . ?
C210 C209 C208 108.0 . . ?
C211 C210 C209 120.0 . . ?
C211 C210 C226 120.0 . . ?
C209 C210 C226 108.0 . . ?
C210 C211 C212 120.0 . . ?
C210 C211 C229 120.0 . . ?
C212 C211 C229 108.0 . . ?
C202 C212 C211 120.0 . . ?
C202 C212 C213 120.0 . . ?
C211 C212 C213 108.0 . . ?
C214 C213 C230 120.0 . . ?
C214 C213 C212 120.0 . . ?
C230 C213 C212 108.0 . . ?
C213 C214 C215 120.0 . . ?
C213 C214 C233 120.0 . . ?
C215 C214 C233 108.0 . . ?
C203 C215 C216 120.0 . . ?
C203 C215 C214 120.0 . . ?
C216 C215 C214 108.0 . . ?
C217 C216 C215 120.0 . . ?
C217 C216 C234 120.0 . . ?
C215 C216 C234 108.0 . . ?
C216 C217 C218 120.0 . . ?
C216 C217 C237 120.0 . . ?
C218 C217 C237 108.0 . . ?
C204 C218 C217 120.0 . . ?
C204 C218 C219 120.0 . . ?
C217 C218 C219 108.0 . . ?
C220 C219 C238 120.0 . . ?
C220 C219 C218 120.0 . . ?
C238 C219 C218 108.0 . . ?
C219 C220 C221 120.0 . . ?
C219 C220 C206 120.0 . . ?
C221 C220 C206 108.0 . . ?
C240 C221 C220 120.0 . . ?
C240 C221 C222 120.0 . . ?
C220 C221 C222 108.0 . . ?
C223 C222 C207 120.0 . . ?
C223 C222 C221 120.0 . . ?
C207 C222 C221 108.0 . . ?
C222 C223 C224 120.0 . . ?
C222 C223 C242 120.0 . . ?
C224 C223 C242 108.0 . . ?
C225 C224 C223 120.0 . . ?
C225 C224 C244 120.0 . . ?
C223 C224 C244 108.0 . . ?
C224 C225 C208 120.0 . . ?
C224 C225 C226 120.0 . . ?
C208 C225 C226 108.0 . . ?
C227 C226 C225 120.0 . . ?
C227 C226 C210 120.0 . . ?
C225 C226 C210 108.0 . . ?
C226 C227 C245 120.0 . . ?
C226 C227 C228 120.0 . . ?
C245 C227 C228 108.0 . . ?
C229 C228 C247 120.0 . . ?
C229 C228 C227 120.0 . . ?
C247 C228 C227 108.0 . . ?
C228 C229 C211 120.0 . . ?
C228 C229 C230 120.0 . . ?
C211 C229 C230 108.0 . . ?
C231 C230 C213 120.0 . . ?
C231 C230 C229 120.0 . . ?
C213 C230 C229 108.0 . . ?
C230 C231 C232 120.0 . . ?
C230 C231 C248 120.0 . . ?
C232 C231 C248 108.0 . . ?
C233 C232 C231 120.0 . . ?
C233 C232 C250 120.0 . . ?
C231 C232 C250 108.0 . . ?
C232 C233 C214 120.0 . . ?
C232 C233 C234 120.0 . . ?
C214 C233 C234 108.0 . . ?
C235 C234 C233 120.0 . . ?
C235 C234 C216 120.0 . . ?
C233 C234 C216 108.0 . . ?
C234 C235 C251 120.0 . . ?
C234 C235 C236 120.0 . . ?
C251 C235 C236 108.0 . . ?
C237 C236 C235 120.0 . . ?
C237 C236 C253 120.0 . . ?
C235 C236 C253 108.0 . . ?
C236 C237 C217 120.0 . . ?
C236 C237 C238 120.0 . . ?
C217 C237 C238 108.0 . . ?
C239 C238 C219 120.0 . . ?
C239 C238 C237 120.0 . . ?
C219 C238 C237 108.0 . . ?
C238 C239 C254 120.0 . . ?
C238 C239 C240 120.0 . . ?
C254 C239 C240 108.0 . . ?
C221 C240 C239 120.0 . . ?
C221 C240 C241 120.0 . . ?
C239 C240 C241 108.0 . . ?
C242 C241 C255 120.0 . . ?
C242 C241 C240 120.0 . . ?
C255 C241 C240 108.0 . . ?
C241 C242 C243 120.0 . . ?
C241 C242 C223 120.0 . . ?
C243 C242 C223 108.0 . . ?
C257 C243 C242 120.0 . . ?
C257 C243 C244 120.0 . . ?
C242 C243 C244 108.0 . . ?
C245 C244 C224 120.0 . . ?
C245 C244 C243 120.0 . . ?
C224 C244 C243 108.0 . . ?
C244 C245 C227 120.0 . . ?
C244 C245 C246 120.0 . . ?
C227 C245 C246 108.0 . . ?
C258 C246 C245 120.0 . . ?
C258 C246 C247 120.0 . . ?
C245 C246 C247 108.0 . . ?
C248 C247 C228 120.0 . . ?
C248 C247 C246 120.0 . . ?
C228 C247 C246 108.0 . . ?
C247 C248 C249 120.0 . . ?
C247 C248 C231 120.0 . . ?
C249 C248 C231 108.0 . . ?
C259 C249 C248 120.0 . . ?
C259 C249 C250 120.0 . . ?
C248 C249 C250 108.0 . . ?
C251 C250 C232 120.0 . . ?
C251 C250 C249 120.0 . . ?
C232 C250 C249 108.0 . . ?
C250 C251 C252 120.0 . . ?
C250 C251 C235 120.0 . . ?
C252 C251 C235 108.0 . . ?
C260 C252 C253 120.0 . . ?
C260 C252 C251 120.0 . . ?
C253 C252 C251 108.0 . . ?
C254 C253 C252 120.0 . . ?
C254 C253 C236 120.0 . . ?
C252 C253 C236 108.0 . . ?
C253 C254 C239 120.0 . . ?
C253 C254 C255 120.0 . . ?
C239 C254 C255 108.0 . . ?
C256 C255 C241 120.0 . . ?
C256 C255 C254 120.0 . . ?
C241 C255 C254 108.0 . . ?
C255 C256 C260 120.0 . . ?
C255 C256 C257 120.0 . . ?
C260 C256 C257 108.0 . . ?
C243 C257 C256 120.0 . . ?
C243 C257 C258 120.0 . . ?
C256 C257 C258 108.0 . . ?
C246 C258 C259 120.0 . . ?
C246 C258 C257 120.0 . . ?
C259 C258 C257 108.0 . . ?
C249 C259 C258 120.0 . . ?
C249 C259 C260 120.0 . . ?
C258 C259 C260 108.0 . . ?
C252 C260 C256 120.0 . . ?
C252 C260 C259 120.0 . . ?
C256 C260 C259 108.0 . . ?
C309 C301 C302 115.1 . . ?
C309 C301 C305 123.8 . . ?
C302 C301 C305 108.6 . . ?
C312 C302 C303 119.1 . . ?
C312 C302 C301 123.8 . . ?
C303 C302 C301 107.5 . . ?
C315 C303 C302 120.0 . . ?
C315 C303 C304 121.5 . . ?
C302 C303 C304 107.7 . . ?
C318 C304 C305 122.7 . . ?
C318 C304 C303 119.1 . . ?
C305 C304 C303 109.4 . . ?
C306 C305 C304 120.7 . . ?
C306 C305 C301 120.2 . . ?
C304 C305 C301 106.8 . . ?
C305 C306 C307 116.1 . . ?
C305 C306 C320 117.3 . . ?
C307 C306 C320 110.4 . . ?
C308 C307 C306 124.4 . . ?
C308 C307 C322 122.6 . . ?
C306 C307 C322 105.2 . . ?
C307 C308 C325 118.4 . . ?
C307 C308 C309 120.4 . . ?
C325 C308 C309 106.4 . . ?
C301 C309 C308 114.8 . . ?
C301 C309 C310 122.0 . . ?
C308 C309 C310 109.4 . . ?
C311 C310 C326 122.5 . . ?
C311 C310 C309 121.2 . . ?
C326 C310 C309 105.3 . . ?
C310 C311 C329 119.0 . . ?
C310 C311 C312 117.3 . . ?
C329 C311 C312 109.4 . . ?
C302 C312 C311 120.5 . . ?
C302 C312 C313 121.8 . . ?
C311 C312 C313 104.4 . . ?
C314 C313 C330 118.4 . . ?
C314 C313 C312 117.7 . . ?
C330 C313 C312 110.3 . . ?
C313 C314 C315 120.9 . . ?
C313 C314 C333 121.1 . . ?
C315 C314 C333 107.0 . . ?
C303 C315 C314 120.2 . . ?
C303 C315 C316 120.9 . . ?
C314 C315 C316 104.6 . . ?
C317 C316 C334 119.3 . . ?
C317 C316 C315 116.2 . . ?
C334 C316 C315 111.8 . . ?
C316 C317 C318 123.9 . . ?
C316 C317 C337 121.0 . . ?
C318 C317 C337 103.2 . . ?
C304 C318 C319 116.5 . . ?
C304 C318 C317 118.2 . . ?
C319 C318 C317 111.4 . . ?
C320 C319 C318 120.2 . . ?
C320 C319 C338 118.0 . . ?
C318 C319 C338 107.8 . . ?
C319 C320 C321 123.3 . . ?
C319 C320 C306 122.3 . . ?
C321 C320 C306 106.1 . . ?
C340 C321 C320 119.5 . . ?
C340 C321 C322 119.5 . . ?
C320 C321 C322 109.4 . . ?
C323 C322 C321 120.0 . . ?
C323 C322 C307 118.7 . . ?
C321 C322 C307 108.1 . . ?
C322 C323 C324 117.3 . . ?
C322 C323 C342 118.8 . . ?
C324 C323 C342 108.4 . . ?
C325 C324 C323 124.0 . . ?
C325 C324 C344 120.4 . . ?
C323 C324 C344 106.5 . . ?
C324 C325 C326 119.6 . . ?
C324 C325 C308 118.7 . . ?
C326 C325 C308 108.9 . . ?
C327 C326 C325 119.6 . . ?
C327 C326 C310 119.5 . . ?
C325 C326 C310 109.9 . . ?
C326 C327 C328 116.8 . . ?
C326 C327 C345 120.7 . . ?
C328 C327 C345 109.9 . . ?
C329 C328 C327 124.1 . . ?
C329 C328 C347 116.9 . . ?
C327 C328 C347 107.9 . . ?
C328 C329 C311 117.9 . . ?
C328 C329 C330 123.0 . . ?
C311 C329 C330 109.7 . . ?
C331 C330 C329 119.6 . . ?
C331 C330 C313 120.3 . . ?
C329 C330 C313 106.0 . . ?
C330 C331 C332 123.3 . . ?
C330 C331 C348 119.2 . . ?
C332 C331 C348 109.0 . . ?
C333 C332 C331 116.8 . . ?
C333 C332 C350 121.0 . . ?
C331 C332 C350 109.9 . . ?
C332 C333 C334 116.4 . . ?
C332 C333 C314 120.0 . . ?
C334 C333 C314 111.4 . . ?
C335 C334 C333 124.4 . . ?
C335 C334 C316 119.9 . . ?
C333 C334 C316 105.1 . . ?
C334 C335 C336 121.2 . . ?
C334 C335 C351 118.3 . . ?
C336 C335 C351 107.0 . . ?
C337 C336 C335 118.9 . . ?
C337 C336 C353 117.9 . . ?
C335 C336 C353 111.2 . . ?
C336 C337 C338 116.7 . . ?
C336 C337 C317 119.6 . . ?
C338 C337 C317 111.9 . . ?
C339 C338 C337 124.2 . . ?
C339 C338 C319 117.0 . . ?
C337 C338 C319 105.5 . . ?
C338 C339 C354 119.5 . . ?
C338 C339 C340 123.8 . . ?
C354 C339 C340 107.4 . . ?
C321 C340 C341 121.9 . . ?
C321 C340 C339 118.5 . . ?
C341 C340 C339 105.8 . . ?
C342 C341 C340 121.0 . . ?
C342 C341 C355 116.4 . . ?
C340 C341 C355 111.9 . . ?
C341 C342 C343 120.5 . . ?
C341 C342 C323 118.7 . . ?
C343 C342 C323 109.4 . . ?
C357 C343 C342 122.6 . . ?
C357 C343 C344 120.8 . . ?
C342 C343 C344 103.6 . . ?
C345 C344 C324 120.4 . . ?
C345 C344 C343 116.1 . . ?
C324 C344 C343 111.8 . . ?
C344 C345 C346 124.5 . . ?
C344 C345 C327 119.2 . . ?
C346 C345 C327 104.4 . . ?
C358 C346 C347 117.0 . . ?
C358 C346 C345 118.7 . . ?
C347 C346 C345 110.7 . . ?
C348 C347 C328 120.2 . . ?
C348 C347 C346 119.1 . . ?
C328 C347 C346 107.0 . . ?
C347 C348 C349 122.9 . . ?
C347 C348 C331 120.6 . . ?
C349 C348 C331 104.1 . . ?
C359 C349 C350 116.4 . . ?
C359 C349 C348 117.7 . . ?
C350 C349 C348 113.4 . . ?
C351 C350 C349 124.7 . . ?
C351 C350 C332 120.7 . . ?
C349 C350 C332 103.4 . . ?
C350 C351 C352 119.3 . . ?
C350 C351 C335 119.3 . . ?
C352 C351 C335 107.7 . . ?
C360 C352 C351 115.6 . . ?
C360 C352 C353 123.4 . . ?
C351 C352 C353 110.8 . . ?
C354 C353 C336 124.5 . . ?
C354 C353 C352 120.6 . . ?
C336 C353 C352 103.2 . . ?
C353 C354 C339 116.8 . . ?
C353 C354 C355 115.9 . . ?
C339 C354 C355 112.0 . . ?
C356 C355 C354 122.6 . . ?
C356 C355 C341 124.4 . . ?
C354 C355 C341 102.6 . . ?
C355 C356 C360 123.0 . . ?
C355 C356 C357 117.8 . . ?
C360 C356 C357 106.1 . . ?
C343 C357 C356 118.1 . . ?
C343 C357 C358 121.9 . . ?
C356 C357 C358 108.2 . . ?
C346 C358 C359 122.6 . . ?
C346 C358 C357 117.9 . . ?
C359 C358 C357 109.1 . . ?
C349 C359 C358 120.6 . . ?
C349 C359 C360 119.7 . . ?
C358 C359 C360 106.1 . . ?
C352 C360 C356 114.3 . . ?
C352 C360 C359 124.1 . . ?
C356 C360 C359 110.5 . . ?
C405 C401 C409 124.6(5) . . ?
C405 C401 C402 107.5(4) . . ?
C409 C401 C402 121.5(5) . . ?
C412 C402 C401 123.7(5) . . ?
C412 C402 C403 122.7(5) . . ?
C401 C402 C403 107.5(5) . . ?
C404 C403 C415 123.5(5) . . ?
C404 C403 C402 107.6(5) . . ?
C415 C403 C402 122.1(5) . . ?
C403 C404 C405 109.2(5) . . ?
C403 C404 C418 122.8(5) . . ?
C405 C404 C418 121.7(5) . . ?
C404 C405 C401 108.2(5) . . ?
C404 C405 C406 123.7(5) . . ?
C401 C405 C406 121.5(5) . . ?
C405 C406 C420 114.4(5) . . ?
C405 C406 C407 115.5(5) . . ?
C420 C406 C407 128.9(6) . . ?
C406 C407 C408 120.8(5) . . ?
C406 C407 H407 119.6 . . ?
C408 C407 H407 119.6 . . ?
C409 C408 C407 122.9(5) . . ?
C409 C408 H408 118.6 . . ?
C407 C408 H408 118.6 . . ?
C401 C409 C408 113.4(5) . . ?
C401 C409 C410 116.2(5) . . ?
C408 C409 C410 128.8(6) . . ?
C409 C410 C411 120.4(5) . . ?
C409 C410 H410 119.8 . . ?
C411 C410 H410 119.8 . . ?
C412 C411 C410 122.2(5) . . ?
C412 C411 H411 118.9 . . ?
C410 C411 H411 118.9 . . ?
C402 C412 C413 116.2(6) . . ?
C402 C412 C411 114.3(6) . . ?
C413 C412 C411 128.3(6) . . ?
C412 C413 C414 120.3(5) . . ?
C412 C413 H413 119.8 . . ?
C414 C413 H413 119.8 . . ?
C415 C414 C413 122.3(5) . . ?
C415 C414 H414 118.8 . . ?
C413 C414 H414 118.8 . . ?
C416 C415 C403 114.6(5) . . ?
C416 C415 C414 129.5(6) . . ?
C403 C415 C414 114.8(5) . . ?
C415 C416 C417 122.0(5) . . ?
C415 C416 H416 119.0 . . ?
C417 C416 H416 119.0 . . ?
C418 C417 C416 121.1(5) . . ?
C418 C417 H417 119.5 . . ?
C416 C417 H417 119.5 . . ?
C419 C418 C417 128.7(5) . . ?
C419 C418 C404 115.5(5) . . ?
C417 C418 C404 114.4(5) . . ?
C418 C419 C420 121.9(5) . . ?
C418 C419 H419 119.0 . . ?
C420 C419 H419 119.0 . . ?
C406 C420 C419 121.2(5) . . ?
C406 C420 H420 119.4 . . ?
C419 C420 H420 119.4 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.104

_iucr_refine_instructions_details 
;
TITL _TH2-70-Jan-2011
CELL 0.71075 13.06950 18.60340 17.30680 90.000 110.768 90.000
ZERR 4 0.00100 0.00150 0.00130 0.000 0.008 0.000
LATT 1
SYMM .50-X, .50+Y, .50-Z
SFAC C H
UNIT 320 40
SHEL 8.147180 0.825472
L.S. 10
FMAP 2
PLAN -25
TEMP -110.0
ACTA
BOND $H
OMIT 8 0 4
OMIT -3 1 8
OMIT 3 6 4
OMIT -1 1 13
OMIT 2 7 10
SIZE 0.230 0.320 0.290
ISOR 0.03 0.06 C42 C119 C311 C341
ISOR 0.01 0.02 C20 C30 C48 C117 C312 C355
SIMU 0.01 0.02 1.6 C1 C2
SIMU 0.01 0.02 1.6 C1 C9
SIMU 0.01 0.02 1.6 C1 C5
SIMU 0.01 0.02 1.6 C2 C12
SIMU 0.01 0.02 1.6 C2 C3
SIMU 0.01 0.02 1.6 C3 C15
SIMU 0.01 0.02 1.6 C3 C4
SIMU 0.01 0.02 1.6 C4 C18
SIMU 0.01 0.02 1.6 C4 C5
SIMU 0.01 0.02 1.6 C5 C6
SIMU 0.01 0.02 1.6 C6 C20
SIMU 0.01 0.02 1.6 C6 C7
SIMU 0.01 0.02 1.6 C7 C8
SIMU 0.01 0.02 1.6 C7 C22
SIMU 0.01 0.02 1.6 C8 C9
SIMU 0.01 0.02 1.6 C8 C25
SIMU 0.01 0.02 1.6 C9 C10
SIMU 0.01 0.02 1.6 C10 C11
SIMU 0.01 0.02 1.6 C10 C26
SIMU 0.01 0.02 1.6 C11 C12
SIMU 0.01 0.02 1.6 C11 C29
SIMU 0.01 0.02 1.6 C12 C13
SIMU 0.01 0.02 1.6 C13 C14
SIMU 0.01 0.02 1.6 C13 C30
SIMU 0.01 0.02 1.6 C14 C15
SIMU 0.01 0.02 1.6 C14 C33
SIMU 0.01 0.02 1.6 C15 C16
SIMU 0.01 0.02 1.6 C16 C17
SIMU 0.01 0.02 1.6 C16 C34
SIMU 0.01 0.02 1.6 C17 C37
SIMU 0.01 0.02 1.6 C17 C18
SIMU 0.01 0.02 1.6 C18 C19
SIMU 0.01 0.02 1.6 C19 C20
SIMU 0.01 0.02 1.6 C19 C38
SIMU 0.01 0.02 1.6 C20 C21
SIMU 0.01 0.02 1.6 C21 C40
SIMU 0.01 0.02 1.6 C21 C22
SIMU 0.01 0.02 1.6 C22 C23
SIMU 0.01 0.02 1.6 C23 C24
SIMU 0.01 0.02 1.6 C23 C42
SIMU 0.01 0.02 1.6 C24 C25
SIMU 0.01 0.02 1.6 C24 C44
SIMU 0.01 0.02 1.6 C25 C26
SIMU 0.01 0.02 1.6 C26 C27
SIMU 0.01 0.02 1.6 C27 C45
SIMU 0.01 0.02 1.6 C27 C28
SIMU 0.01 0.02 1.6 C28 C29
SIMU 0.01 0.02 1.6 C28 C47
SIMU 0.01 0.02 1.6 C29 C30
SIMU 0.01 0.02 1.6 C30 C31
SIMU 0.01 0.02 1.6 C31 C48
SIMU 0.01 0.02 1.6 C31 C32
SIMU 0.01 0.02 1.6 C32 C33
SIMU 0.01 0.02 1.6 C32 C50
SIMU 0.01 0.02 1.6 C33 C34
SIMU 0.01 0.02 1.6 C34 C35
SIMU 0.01 0.02 1.6 C35 C36
SIMU 0.01 0.02 1.6 C35 C51
SIMU 0.01 0.02 1.6 C36 C37
SIMU 0.01 0.02 1.6 C36 C53
SIMU 0.01 0.02 1.6 C37 C38
SIMU 0.01 0.02 1.6 C38 C39
SIMU 0.01 0.02 1.6 C39 C54
SIMU 0.01 0.02 1.6 C39 C40
SIMU 0.01 0.02 1.6 C40 C41
SIMU 0.01 0.02 1.6 C41 C42
SIMU 0.01 0.02 1.6 C41 C55
SIMU 0.01 0.02 1.6 C42 C43
SIMU 0.01 0.02 1.6 C43 C57
SIMU 0.01 0.02 1.6 C43 C44
SIMU 0.01 0.02 1.6 C44 C45
SIMU 0.01 0.02 1.6 C45 C46
SIMU 0.01 0.02 1.6 C46 C58
SIMU 0.01 0.02 1.6 C46 C47
SIMU 0.01 0.02 1.6 C47 C48
SIMU 0.01 0.02 1.6 C48 C49
SIMU 0.01 0.02 1.6 C49 C59
SIMU 0.01 0.02 1.6 C49 C50
SIMU 0.01 0.02 1.6 C50 C51
SIMU 0.01 0.02 1.6 C51 C52
SIMU 0.01 0.02 1.6 C52 C60
SIMU 0.01 0.02 1.6 C52 C53
SIMU 0.01 0.02 1.6 C53 C54
SIMU 0.01 0.02 1.6 C54 C55
SIMU 0.01 0.02 1.6 C55 C56
SIMU 0.01 0.02 1.6 C56 C60
SIMU 0.01 0.02 1.6 C56 C57
SIMU 0.01 0.02 1.6 C57 C58
SIMU 0.01 0.02 1.6 C58 C59
SIMU 0.01 0.02 1.6 C59 C60
SIMU 0.01 0.02 1.6 C101 C102
SIMU 0.01 0.02 1.6 C101 C109
SIMU 0.01 0.02 1.6 C101 C105
SIMU 0.01 0.02 1.6 C102 C112
SIMU 0.01 0.02 1.6 C102 C103
SIMU 0.01 0.02 1.6 C103 C115
SIMU 0.01 0.02 1.6 C103 C104
SIMU 0.01 0.02 1.6 C104 C118
SIMU 0.01 0.02 1.6 C104 C105
SIMU 0.01 0.02 1.6 C105 C106
SIMU 0.01 0.02 1.6 C106 C120
SIMU 0.01 0.02 1.6 C106 C107
SIMU 0.01 0.02 1.6 C107 C108
SIMU 0.01 0.02 1.6 C107 C122
SIMU 0.01 0.02 1.6 C108 C109
SIMU 0.01 0.02 1.6 C108 C125
SIMU 0.01 0.02 1.6 C109 C110
SIMU 0.01 0.02 1.6 C110 C111
SIMU 0.01 0.02 1.6 C110 C126
SIMU 0.01 0.02 1.6 C111 C112
SIMU 0.01 0.02 1.6 C111 C129
SIMU 0.01 0.02 1.6 C112 C113
SIMU 0.01 0.02 1.6 C113 C114
SIMU 0.01 0.02 1.6 C113 C130
SIMU 0.01 0.02 1.6 C114 C115
SIMU 0.01 0.02 1.6 C114 C133
SIMU 0.01 0.02 1.6 C115 C116
SIMU 0.01 0.02 1.6 C116 C117
SIMU 0.01 0.02 1.6 C116 C134
SIMU 0.01 0.02 1.6 C117 C137
SIMU 0.01 0.02 1.6 C117 C118
SIMU 0.01 0.02 1.6 C118 C119
SIMU 0.01 0.02 1.6 C119 C120
SIMU 0.01 0.02 1.6 C119 C138
SIMU 0.01 0.02 1.6 C120 C121
SIMU 0.01 0.02 1.6 C121 C140
SIMU 0.01 0.02 1.6 C121 C122
SIMU 0.01 0.02 1.6 C122 C123
SIMU 0.01 0.02 1.6 C123 C124
SIMU 0.01 0.02 1.6 C123 C142
SIMU 0.01 0.02 1.6 C124 C125
SIMU 0.01 0.02 1.6 C124 C144
SIMU 0.01 0.02 1.6 C125 C126
SIMU 0.01 0.02 1.6 C126 C127
SIMU 0.01 0.02 1.6 C127 C145
SIMU 0.01 0.02 1.6 C127 C128
SIMU 0.01 0.02 1.6 C128 C129
SIMU 0.01 0.02 1.6 C128 C147
SIMU 0.01 0.02 1.6 C129 C130
SIMU 0.01 0.02 1.6 C130 C131
SIMU 0.01 0.02 1.6 C131 C148
SIMU 0.01 0.02 1.6 C131 C132
SIMU 0.01 0.02 1.6 C132 C133
SIMU 0.01 0.02 1.6 C132 C150
SIMU 0.01 0.02 1.6 C133 C134
SIMU 0.01 0.02 1.6 C134 C135
SIMU 0.01 0.02 1.6 C135 C136
SIMU 0.01 0.02 1.6 C135 C151
SIMU 0.01 0.02 1.6 C136 C137
SIMU 0.01 0.02 1.6 C136 C153
SIMU 0.01 0.02 1.6 C137 C138
SIMU 0.01 0.02 1.6 C138 C139
SIMU 0.01 0.02 1.6 C139 C154
SIMU 0.01 0.02 1.6 C139 C140
SIMU 0.01 0.02 1.6 C140 C141
SIMU 0.01 0.02 1.6 C141 C142
SIMU 0.01 0.02 1.6 C141 C155
SIMU 0.01 0.02 1.6 C142 C143
SIMU 0.01 0.02 1.6 C143 C157
SIMU 0.01 0.02 1.6 C143 C144
SIMU 0.01 0.02 1.6 C144 C145
SIMU 0.01 0.02 1.6 C145 C146
SIMU 0.01 0.02 1.6 C146 C158
SIMU 0.01 0.02 1.6 C146 C147
SIMU 0.01 0.02 1.6 C147 C148
SIMU 0.01 0.02 1.6 C148 C149
SIMU 0.01 0.02 1.6 C149 C159
SIMU 0.01 0.02 1.6 C149 C150
SIMU 0.01 0.02 1.6 C150 C151
SIMU 0.01 0.02 1.6 C151 C152
SIMU 0.01 0.02 1.6 C152 C160
SIMU 0.01 0.02 1.6 C152 C153
SIMU 0.01 0.02 1.6 C153 C154
SIMU 0.01 0.02 1.6 C154 C155
SIMU 0.01 0.02 1.6 C155 C156
SIMU 0.01 0.02 1.6 C156 C160
SIMU 0.01 0.02 1.6 C156 C157
SIMU 0.01 0.02 1.6 C157 C158
SIMU 0.01 0.02 1.6 C158 C159
SIMU 0.01 0.02 1.6 C159 C160
SIMU 0.01 0.02 1.6 C201 C202
SIMU 0.01 0.02 1.6 C201 C209
SIMU 0.01 0.02 1.6 C201 C205
SIMU 0.01 0.02 1.6 C202 C212
SIMU 0.01 0.02 1.6 C202 C203
SIMU 0.01 0.02 1.6 C203 C215
SIMU 0.01 0.02 1.6 C203 C204
SIMU 0.01 0.02 1.6 C204 C218
SIMU 0.01 0.02 1.6 C204 C205
SIMU 0.01 0.02 1.6 C205 C206
SIMU 0.01 0.02 1.6 C206 C220
SIMU 0.01 0.02 1.6 C206 C207
SIMU 0.01 0.02 1.6 C207 C208
SIMU 0.01 0.02 1.6 C207 C222
SIMU 0.01 0.02 1.6 C208 C209
SIMU 0.01 0.02 1.6 C208 C225
SIMU 0.01 0.02 1.6 C209 C210
SIMU 0.01 0.02 1.6 C210 C211
SIMU 0.01 0.02 1.6 C210 C226
SIMU 0.01 0.02 1.6 C211 C212
SIMU 0.01 0.02 1.6 C211 C229
SIMU 0.01 0.02 1.6 C212 C213
SIMU 0.01 0.02 1.6 C213 C214
SIMU 0.01 0.02 1.6 C213 C230
SIMU 0.01 0.02 1.6 C214 C215
SIMU 0.01 0.02 1.6 C214 C233
SIMU 0.01 0.02 1.6 C215 C216
SIMU 0.01 0.02 1.6 C216 C217
SIMU 0.01 0.02 1.6 C216 C234
SIMU 0.01 0.02 1.6 C217 C237
SIMU 0.01 0.02 1.6 C217 C218
SIMU 0.01 0.02 1.6 C218 C219
SIMU 0.01 0.02 1.6 C219 C220
SIMU 0.01 0.02 1.6 C219 C238
SIMU 0.01 0.02 1.6 C220 C221
SIMU 0.01 0.02 1.6 C221 C240
SIMU 0.01 0.02 1.6 C221 C222
SIMU 0.01 0.02 1.6 C222 C223
SIMU 0.01 0.02 1.6 C223 C224
SIMU 0.01 0.02 1.6 C223 C242
SIMU 0.01 0.02 1.6 C224 C225
SIMU 0.01 0.02 1.6 C224 C244
SIMU 0.01 0.02 1.6 C225 C226
SIMU 0.01 0.02 1.6 C226 C227
SIMU 0.01 0.02 1.6 C227 C245
SIMU 0.01 0.02 1.6 C227 C228
SIMU 0.01 0.02 1.6 C228 C229
SIMU 0.01 0.02 1.6 C228 C247
SIMU 0.01 0.02 1.6 C229 C230
SIMU 0.01 0.02 1.6 C230 C231
SIMU 0.01 0.02 1.6 C231 C248
SIMU 0.01 0.02 1.6 C231 C232
SIMU 0.01 0.02 1.6 C232 C233
SIMU 0.01 0.02 1.6 C232 C250
SIMU 0.01 0.02 1.6 C233 C234
SIMU 0.01 0.02 1.6 C234 C235
SIMU 0.01 0.02 1.6 C235 C236
SIMU 0.01 0.02 1.6 C235 C251
SIMU 0.01 0.02 1.6 C236 C237
SIMU 0.01 0.02 1.6 C236 C253
SIMU 0.01 0.02 1.6 C237 C238
SIMU 0.01 0.02 1.6 C238 C239
SIMU 0.01 0.02 1.6 C239 C254
SIMU 0.01 0.02 1.6 C239 C240
SIMU 0.01 0.02 1.6 C240 C241
SIMU 0.01 0.02 1.6 C241 C242
SIMU 0.01 0.02 1.6 C241 C255
SIMU 0.01 0.02 1.6 C242 C243
SIMU 0.01 0.02 1.6 C243 C257
SIMU 0.01 0.02 1.6 C243 C244
SIMU 0.01 0.02 1.6 C244 C245
SIMU 0.01 0.02 1.6 C245 C246
SIMU 0.01 0.02 1.6 C246 C258
SIMU 0.01 0.02 1.6 C246 C247
SIMU 0.01 0.02 1.6 C247 C248
SIMU 0.01 0.02 1.6 C248 C249
SIMU 0.01 0.02 1.6 C249 C259
SIMU 0.01 0.02 1.6 C249 C250
SIMU 0.01 0.02 1.6 C250 C251
SIMU 0.01 0.02 1.6 C251 C252
SIMU 0.01 0.02 1.6 C252 C260
SIMU 0.01 0.02 1.6 C252 C253
SIMU 0.01 0.02 1.6 C253 C254
SIMU 0.01 0.02 1.6 C254 C255
SIMU 0.01 0.02 1.6 C255 C256
SIMU 0.01 0.02 1.6 C256 C260
SIMU 0.01 0.02 1.6 C256 C257
SIMU 0.01 0.02 1.6 C257 C258
SIMU 0.01 0.02 1.6 C258 C259
SIMU 0.01 0.02 1.6 C259 C260
SIMU 0.01 0.02 1.6 C301 C302
SIMU 0.01 0.02 1.6 C301 C309
SIMU 0.01 0.02 1.6 C301 C305
SIMU 0.01 0.02 1.6 C302 C312
SIMU 0.01 0.02 1.6 C302 C303
SIMU 0.01 0.02 1.6 C303 C315
SIMU 0.01 0.02 1.6 C303 C304
SIMU 0.01 0.02 1.6 C304 C318
SIMU 0.01 0.02 1.6 C304 C305
SIMU 0.01 0.02 1.6 C305 C306
SIMU 0.01 0.02 1.6 C306 C320
SIMU 0.01 0.02 1.6 C306 C307
SIMU 0.01 0.02 1.6 C307 C308
SIMU 0.01 0.02 1.6 C307 C322
SIMU 0.01 0.02 1.6 C308 C309
SIMU 0.01 0.02 1.6 C308 C325
SIMU 0.01 0.02 1.6 C309 C310
SIMU 0.01 0.02 1.6 C310 C311
SIMU 0.01 0.02 1.6 C310 C326
SIMU 0.01 0.02 1.6 C311 C312
SIMU 0.01 0.02 1.6 C311 C329
SIMU 0.01 0.02 1.6 C312 C313
SIMU 0.01 0.02 1.6 C313 C314
SIMU 0.01 0.02 1.6 C313 C330
SIMU 0.01 0.02 1.6 C314 C315
SIMU 0.01 0.02 1.6 C314 C333
SIMU 0.01 0.02 1.6 C315 C316
SIMU 0.01 0.02 1.6 C316 C317
SIMU 0.01 0.02 1.6 C316 C334
SIMU 0.01 0.02 1.6 C317 C337
SIMU 0.01 0.02 1.6 C317 C318
SIMU 0.01 0.02 1.6 C318 C319
SIMU 0.01 0.02 1.6 C319 C320
SIMU 0.01 0.02 1.6 C319 C338
SIMU 0.01 0.02 1.6 C320 C321
SIMU 0.01 0.02 1.6 C321 C340
SIMU 0.01 0.02 1.6 C321 C322
SIMU 0.01 0.02 1.6 C322 C323
SIMU 0.01 0.02 1.6 C323 C324
SIMU 0.01 0.02 1.6 C323 C342
SIMU 0.01 0.02 1.6 C324 C325
SIMU 0.01 0.02 1.6 C324 C344
SIMU 0.01 0.02 1.6 C325 C326
SIMU 0.01 0.02 1.6 C326 C327
SIMU 0.01 0.02 1.6 C327 C345
SIMU 0.01 0.02 1.6 C327 C328
SIMU 0.01 0.02 1.6 C328 C329
SIMU 0.01 0.02 1.6 C328 C347
SIMU 0.01 0.02 1.6 C329 C330
SIMU 0.01 0.02 1.6 C330 C331
SIMU 0.01 0.02 1.6 C331 C348
SIMU 0.01 0.02 1.6 C331 C332
SIMU 0.01 0.02 1.6 C332 C333
SIMU 0.01 0.02 1.6 C332 C350
SIMU 0.01 0.02 1.6 C333 C334
SIMU 0.01 0.02 1.6 C334 C335
SIMU 0.01 0.02 1.6 C335 C336
SIMU 0.01 0.02 1.6 C335 C351
SIMU 0.01 0.02 1.6 C336 C337
SIMU 0.01 0.02 1.6 C336 C353
SIMU 0.01 0.02 1.6 C337 C338
SIMU 0.01 0.02 1.6 C338 C339
SIMU 0.01 0.02 1.6 C339 C354
SIMU 0.01 0.02 1.6 C339 C340
SIMU 0.01 0.02 1.6 C340 C341
SIMU 0.01 0.02 1.6 C341 C342
SIMU 0.01 0.02 1.6 C341 C355
SIMU 0.01 0.02 1.6 C342 C343
SIMU 0.01 0.02 1.6 C343 C357
SIMU 0.01 0.02 1.6 C343 C344
SIMU 0.01 0.02 1.6 C344 C345
SIMU 0.01 0.02 1.6 C345 C346
SIMU 0.01 0.02 1.6 C346 C358
SIMU 0.01 0.02 1.6 C346 C347
SIMU 0.01 0.02 1.6 C347 C348
SIMU 0.01 0.02 1.6 C348 C349
SIMU 0.01 0.02 1.6 C349 C359
SIMU 0.01 0.02 1.6 C349 C350
SIMU 0.01 0.02 1.6 C350 C351
SIMU 0.01 0.02 1.6 C351 C352
SIMU 0.01 0.02 1.6 C352 C360
SIMU 0.01 0.02 1.6 C352 C353
SIMU 0.01 0.02 1.6 C353 C354
SIMU 0.01 0.02 1.6 C354 C355
SIMU 0.01 0.02 1.6 C355 C356
SIMU 0.01 0.02 1.6 C356 C360
SIMU 0.01 0.02 1.6 C356 C357
SIMU 0.01 0.02 1.6 C357 C358
SIMU 0.01 0.02 1.6 C358 C359
SIMU 0.01 0.02 1.6 C359 C360
SUMP 1.0 0.001 1.0 2 1.0 3 1.0 4 1.0 5
WGHT 0.200000
FVAR 0.69000 0.43102 0.25364 0.16860 0.14802
PART 1
AFIX 6
C90 1 10.368958 10.618834 10.213966 10.00000 10.00001
C1 1 0.194638 0.761365 0.220000 21.00000 0.08306 0.05673 =
0.12651 -0.00544 0.03566 0.04224
C2 1 0.301453 0.790249 0.266445 21.00000 0.09327 0.03005 =
0.11774 -0.02239 0.04025 0.02355
C3 1 0.340889 0.753841 0.346209 21.00000 0.09980 0.05364 =
0.08932 -0.03985 0.03724 0.01735
C4 1 0.256225 0.703383 0.347511 21.00000 0.09806 0.07349 =
0.09245 -0.02346 0.05725 0.02195
C5 1 0.167770 0.703586 0.268723 21.00000 0.06896 0.07887 =
0.12405 -0.01551 0.05992 0.03537
C6 1 0.114913 0.644005 0.233950 21.00000 0.04285 0.08492 =
0.11125 0.00346 0.05158 0.01760
C7 1 0.083654 0.635386 0.144864 21.00000 0.02699 0.06924 =
0.11648 0.00535 0.01385 0.01278
C8 1 0.111271 0.688873 0.101751 21.00000 0.04577 0.05969 =
0.10180 0.02543 -0.00036 0.02567
C9 1 0.172466 0.753759 0.137459 21.00000 0.08166 0.05725 =
0.12301 0.03224 0.01075 0.04403
C10 1 0.252179 0.771339 0.097257 21.00000 0.08983 0.04483 =
0.10154 0.04503 0.00645 0.02294
C11 1 0.352928 0.797846 0.142325 21.00000 0.09552 0.02130 =
0.11321 0.03703 0.03027 0.00082
C12 1 0.375887 0.807371 0.230561 21.00000 0.08319 0.01380 =
0.12170 -0.00888 0.04656 -0.00705
C13 1 0.491620 0.788288 0.268439 21.00000 0.07735 0.03000 =
0.10779 -0.02155 0.02520 -0.03251
C14 1 0.525248 0.756132 0.341264 21.00000 0.07835 0.05110 =
0.07748 -0.04398 0.00302 -0.03663
C15 1 0.446733 0.738167 0.381766 21.00000 0.09287 0.05551 =
0.05528 -0.04623 0.01183 -0.00185
C16 1 0.489007 0.668340 0.424291 21.00000 0.08922 0.06818 =
0.02794 -0.02220 0.00269 -0.00521
C17 1 0.408663 0.624403 0.426635 21.00000 0.11114 0.07514 =
0.03672 -0.00621 0.02979 -0.00380
C18 1 0.290575 0.639489 0.388076 21.00000 0.10339 0.07423 =
0.05866 -0.01088 0.05898 0.00064
C19 1 0.232233 0.574831 0.351259 21.00000 0.08723 0.06378 =
0.06505 0.00694 0.06672 -0.00639
C20 1 0.149280 0.574414 0.275925 21.00000 0.05056 0.07682 =
0.08785 0.00574 0.05909 -0.01637
C21 1 0.137319 0.522653 0.211648 21.00000 0.04784 0.06992 =
0.12227 0.00887 0.03718 -0.03019
C22 1 0.098122 0.557558 0.132193 21.00000 0.03013 0.06833 =
0.10996 0.00530 0.00791 -0.01895
C23 1 0.134027 0.538585 0.067820 21.00000 0.05831 0.06471 =
0.08173 -0.00402 -0.02443 -0.03829
C24 1 0.160958 0.594308 0.022688 21.00000 0.08291 0.07012 =
0.05504 -0.00341 -0.03181 -0.01153
C25 1 0.149609 0.666578 0.035721 21.00000 0.07919 0.06094 =
0.06340 0.01169 -0.02749 0.01764
C26 1 0.233619 0.717469 0.032925 21.00000 0.10068 0.06797 =
0.05570 0.03773 -0.00914 0.01998
C27 1 0.319731 0.690061 0.015867 21.00000 0.11625 0.07009 =
0.03998 0.03257 0.02313 0.00098
C28 1 0.426608 0.721893 0.061892 21.00000 0.10326 0.06698 =
0.06567 0.03552 0.04766 -0.00959
C29 1 0.445919 0.769320 0.125153 21.00000 0.08846 0.03843 =
0.09623 0.03719 0.04558 -0.01314
C30 1 0.533309 0.766715 0.204446 21.00000 0.06019 0.03755 =
0.10051 0.00839 0.03699 -0.03051
C31 1 0.605156 0.714277 0.218925 21.00000 0.04950 0.07049 =
0.10927 0.00404 0.03563 -0.03514
C32 1 0.642931 0.678251 0.296430 21.00000 0.03557 0.06195 =
0.09467 -0.01265 0.00629 -0.03120
C33 1 0.604987 0.696805 0.359000 21.00000 0.05958 0.06136 =
0.06021 -0.01293 -0.01363 -0.03604
C34 1 0.583915 0.641501 0.407129 21.00000 0.07568 0.06175 =
0.03950 -0.01065 -0.02257 -0.00604
C35 1 0.589572 0.570067 0.392881 21.00000 0.06826 0.05304 =
0.05154 0.00495 -0.02287 0.02336
C36 1 0.508029 0.519105 0.396743 21.00000 0.09273 0.06384 =
0.05313 0.03204 0.00064 0.02869
C37 1 0.420090 0.546849 0.412498 21.00000 0.10397 0.06322 =
0.03957 0.02567 0.02932 0.00393
C38 1 0.313925 0.515736 0.365740 21.00000 0.09826 0.05574 =
0.07012 0.02781 0.05351 -0.01041
C39 1 0.294731 0.467724 0.303517 21.00000 0.09727 0.02946 =
0.09708 0.02812 0.05523 -0.01312
C40 1 0.206254 0.469566 0.223241 21.00000 0.06462 0.02889 =
0.11710 0.00858 0.04436 -0.03112
C41 1 0.248873 0.448107 0.160094 21.00000 0.07970 0.02558 =
0.11501 -0.01618 0.02710 -0.03525
C42 1 0.216923 0.479155 0.086693 21.00000 0.07116 0.04698 =
0.08601 -0.03632 -0.00841 -0.04076
C43 1 0.296896 0.497077 0.047262 21.00000 0.09293 0.05712 =
0.05068 -0.03848 0.00424 -0.01415
C44 1 0.254607 0.566599 0.004307 21.00000 0.10229 0.07913 =
0.03366 -0.02070 0.00401 -0.01841
C45 1 0.333057 0.612004 0.003720 21.00000 0.11882 0.08174 =
0.03612 -0.00021 0.03354 -0.01612
C46 1 0.451283 0.597924 0.042375 21.00000 0.10558 0.08378 =
0.05137 -0.01040 0.06477 -0.01360
C47 1 0.508403 0.662962 0.078839 21.00000 0.09105 0.07655 =
0.06543 0.01033 0.07000 -0.01303
C48 1 0.591911 0.661683 0.153776 21.00000 0.05018 0.07807 =
0.08305 0.00269 0.05767 -0.01727
C49 1 0.627698 0.593304 0.196890 21.00000 0.03928 0.08185 =
0.10265 0.00083 0.05038 0.01089
C50 1 0.656906 0.600867 0.284780 21.00000 0.02779 0.06270 =
0.10715 -0.00416 0.01263 0.00796
C51 1 0.631615 0.547807 0.329079 21.00000 0.04649 0.05212 =
0.09352 0.00981 -0.00839 0.02119
C52 1 0.569216 0.484229 0.292221 21.00000 0.06889 0.04769 =
0.11174 0.01762 0.00471 0.03812
C53 1 0.488317 0.464274 0.331897 21.00000 0.08311 0.03818 =
0.08879 0.04138 0.01291 0.02526
C54 1 0.387173 0.438881 0.286992 21.00000 0.10099 0.01556 =
0.10671 0.02832 0.03986 0.00156
C55 1 0.365288 0.429814 0.199072 21.00000 0.08522 0.00856 =
0.11531 -0.01285 0.04716 -0.00540
C56 1 0.440372 0.445022 0.164724 21.00000 0.08219 0.02748 =
0.10288 -0.02751 0.04221 0.01233
C57 1 0.402809 0.481339 0.084064 21.00000 0.09855 0.05122 =
0.08157 -0.03654 0.03974 0.00582
C58 1 0.486050 0.533586 0.083811 21.00000 0.09128 0.07067 =
0.08101 -0.02115 0.05991 0.00774
C59 1 0.574689 0.533207 0.162553 21.00000 0.06078 0.07871 =
0.11397 -0.01959 0.05906 0.02258
C60 1 0.547796 0.476902 0.210489 21.00000 0.07087 0.05071 =
0.11587 -0.01735 0.03147 0.03151
PART 2
AFIX 6
C91 1 10.368958 10.618834 10.213966 10.00000 10.00001
C101 1 0.576825 0.521801 0.360321 31.00000 0.08695 0.08547 =
0.09008 0.00721 -0.00031 0.02433
C102 1 0.634993 0.585977 0.348878 31.00000 0.06729 0.08290 =
0.08788 -0.01260 0.00252 0.02072
C103 1 0.647951 0.577937 0.268946 31.00000 0.05201 0.08109 =
0.08875 -0.02174 0.02306 0.02110
C104 1 0.594516 0.512870 0.229392 31.00000 0.06555 0.07232 =
0.09297 -0.02488 0.02301 0.03116
C105 1 0.554727 0.475496 0.286362 31.00000 0.08805 0.07190 =
0.09734 -0.00371 0.01121 0.03273
C106 1 0.458917 0.441054 0.259376 31.00000 0.09966 0.05572 =
0.09109 0.00142 0.01912 0.02240
C107 1 0.381104 0.448867 0.302581 31.00000 0.10175 0.06165 =
0.08859 0.02040 0.02504 0.00692
C108 1 0.402765 0.490663 0.370278 31.00000 0.10316 0.07634 =
0.07748 0.02613 0.02505 0.01235
C109 1 0.505817 0.531081 0.402024 31.00000 0.09907 0.08857 =
0.07133 0.01714 0.00692 0.01993
C110 1 0.484120 0.602942 0.428984 31.00000 0.09043 0.09050 =
0.05745 0.00765 0.00836 0.00984
C111 1 0.535050 0.661598 0.414548 31.00000 0.08227 0.08360 =
0.06060 -0.01709 -0.00161 0.00492
C112 1 0.618708 0.651498 0.377008 31.00000 0.06539 0.07951 =
0.07602 -0.01767 -0.00206 -0.00124
C113 1 0.608623 0.716402 0.326534 31.00000 0.06861 0.07718 =
0.09259 -0.01303 0.00570 -0.02020
C114 1 0.617030 0.706838 0.253539 31.00000 0.05918 0.07416 =
0.08586 0.00183 0.02535 -0.02915
C115 1 0.639729 0.636754 0.221921 31.00000 0.04606 0.07742 =
0.08593 -0.00887 0.04175 -0.00574
C116 1 0.577049 0.637775 0.131552 31.00000 0.05537 0.06666 =
0.07720 -0.00472 0.05567 -0.00540
C117 1 0.531712 0.574199 0.096894 31.00000 0.06301 0.06284 =
0.06845 -0.01858 0.05295 0.00909
C118 1 0.541327 0.509158 0.145593 31.00000 0.06837 0.05942 =
0.07942 -0.03315 0.03682 0.01962
C119 1 0.441024 0.467897 0.116501 31.00000 0.07656 0.05140 =
0.06113 -0.03170 0.03588 0.02213
C120 1 0.398036 0.438419 0.170201 31.00000 0.09132 0.04835 =
0.07483 -0.01250 0.03062 0.01209
C121 1 0.283490 0.438332 0.159001 31.00000 0.09323 0.05520 =
0.07883 -0.00574 0.02080 -0.00529
C122 1 0.271400 0.448884 0.237939 31.00000 0.09570 0.06156 =
0.09046 0.01476 0.02674 -0.01500
C123 1 0.187909 0.490133 0.246548 31.00000 0.06998 0.06697 =
0.08321 0.02680 0.03639 -0.02183
C124 1 0.215047 0.533881 0.317986 31.00000 0.07059 0.07098 =
0.07909 0.02077 0.05217 -0.01129
C125 1 0.318299 0.536242 0.380184 31.00000 0.08794 0.07808 =
0.06963 0.02103 0.03979 0.00214
C126 1 0.366996 0.603752 0.414967 31.00000 0.09524 0.08456 =
0.05806 0.00999 0.03252 0.00520
C127 1 0.315159 0.667542 0.392787 31.00000 0.09233 0.06803 =
0.05299 -0.01062 0.04318 0.01799
C128 1 0.372325 0.729911 0.379691 31.00000 0.09190 0.06557 =
0.05418 -0.02794 0.02947 0.01610
C129 1 0.481004 0.729836 0.390196 31.00000 0.09516 0.07403 =
0.06503 -0.02665 0.00794 -0.00274
C130 1 0.523757 0.764441 0.332998 31.00000 0.08823 0.06712 =
0.08378 -0.01896 0.01020 -0.01622
C131 1 0.453888 0.797557 0.267737 31.00000 0.09965 0.05430 =
0.09088 -0.00921 0.01989 -0.00642
C132 1 0.463036 0.791102 0.187448 31.00000 0.09916 0.05980 =
0.09759 0.00946 0.02686 -0.01929
C133 1 0.545038 0.747375 0.180792 31.00000 0.07371 0.06293 =
0.08534 0.01559 0.03810 -0.03057
C134 1 0.518836 0.705419 0.108083 31.00000 0.07473 0.06507 =
0.07575 0.00997 0.05763 -0.01511
C135 1 0.416832 0.701927 0.046387 31.00000 0.09497 0.07855 =
0.06749 0.02229 0.04265 -0.00128
C136 1 0.367687 0.634761 0.009812 31.00000 0.10200 0.08962 =
0.05936 0.00571 0.03235 0.00702
C137 1 0.418510 0.570037 0.033947 31.00000 0.08815 0.07238 =
0.05720 -0.01498 0.04628 0.01304
C138 1 0.361188 0.506350 0.045442 31.00000 0.08550 0.06900 =
0.05265 -0.03282 0.03147 0.01626
C139 1 0.255599 0.507982 0.039913 31.00000 0.09363 0.07681 =
0.05752 -0.02798 0.00859 0.00253
C140 1 0.210784 0.472467 0.095695 31.00000 0.08348 0.06734 =
0.07450 -0.01606 0.00794 -0.01520
C141 1 0.129817 0.522756 0.103397 31.00000 0.07080 0.08019 =
0.08453 -0.00983 0.00449 -0.02054
C142 1 0.115049 0.532252 0.173474 31.00000 0.05693 0.07981 =
0.08369 0.01259 0.02654 -0.02437
C143 1 0.093914 0.602978 0.202660 31.00000 0.04449 0.08026 =
0.08919 0.00086 0.03944 -0.00110
C144 1 0.158815 0.601888 0.292379 31.00000 0.05919 0.07378 =
0.08203 0.00213 0.05640 0.00206
C145 1 0.204225 0.663755 0.327296 31.00000 0.07186 0.06866 =
0.07043 -0.01285 0.06084 0.01096
C146 1 0.194128 0.730433 0.280931 31.00000 0.08084 0.06889 =
0.08578 -0.02476 0.04058 0.02650
C147 1 0.296151 0.770142 0.309735 31.00000 0.09048 0.05547 =
0.06956 -0.02576 0.04085 0.02400
C148 1 0.338256 0.802116 0.256232 31.00000 0.10335 0.05101 =
0.08804 -0.00968 0.03169 0.01774
C149 1 0.278598 0.799297 0.167449 31.00000 0.10911 0.05686 =
0.09640 0.00675 0.01973 0.02774
C150 1 0.354366 0.791794 0.123395 31.00000 0.10855 0.06223 =
0.09368 0.02063 0.02668 0.00631
C151 1 0.332625 0.747555 0.057458 31.00000 0.11227 0.07838 =
0.07919 0.02867 0.02491 0.00856
C152 1 0.232524 0.705663 0.029968 31.00000 0.10638 0.09057 =
0.07120 0.02077 0.00555 0.01719
C153 1 0.249886 0.634389 -0.001065 31.00000 0.10111 0.09675 =
0.05554 0.00904 0.00798 0.01100
C154 1 0.197542 0.574319 0.010320 31.00000 0.08685 0.08884 =
0.05807 -0.01589 -0.00018 0.01112
C155 1 0.120292 0.587332 0.052997 31.00000 0.06926 0.08467 =
0.07318 -0.01141 -0.00310 0.00382
C156 1 0.101406 0.654050 0.075524 31.00000 0.06652 0.08453 =
0.08569 -0.00622 0.00524 0.02458
C157 1 0.087971 0.661919 0.155761 31.00000 0.04992 0.08408 =
0.08987 -0.01240 0.02508 0.03139
C158 1 0.140348 0.727132 0.196697 31.00000 0.07430 0.07849 =
0.09480 -0.01502 0.02426 0.04101
C159 1 0.184092 0.764163 0.141477 31.00000 0.09688 0.07399 =
0.10055 0.00685 0.01086 0.03610
C160 1 0.158013 0.720242 0.066233 31.00000 0.09265 0.08411 =
0.08928 0.01401 -0.00137 0.02541
PART 3
AFIX 6
C92 1 10.368958 10.618834 10.213966 10.00000 10.00001
C201 1 0.120559 0.624675 0.043356 41.00000 0.12636 0.05808 =
0.06251 0.01228 0.03396 0.02099
C202 1 0.198740 0.604535 0.004836 41.00000 0.13285 0.04796 =
0.05158 0.01229 0.03517 0.01885
C203 1 0.264098 0.667500 0.003887 41.00000 0.13063 0.04131 =
0.03786 0.02157 0.04739 0.02618
C204 1 0.226326 0.726563 0.041830 41.00000 0.13103 0.04883 =
0.04953 0.02498 0.04151 0.03503
C205 1 0.137605 0.700094 0.066233 41.00000 0.12733 0.06115 =
0.06608 0.02041 0.03477 0.03399
C206 1 0.127619 0.723467 0.138102 41.00000 0.11467 0.05636 =
0.06760 0.02192 0.05384 0.03909
C207 1 0.099960 0.672902 0.191655 41.00000 0.10752 0.06306 =
0.07011 0.01969 0.06359 0.03204
C208 1 0.083925 0.601958 0.170147 41.00000 0.11168 0.06412 =
0.07026 0.02041 0.05288 0.01456
C209 1 0.094541 0.577113 0.093730 41.00000 0.11920 0.06056 =
0.07214 0.01016 0.03941 0.01185
C210 1 0.145058 0.506409 0.108740 41.00000 0.12697 0.05494 =
0.08078 0.00465 0.03826 0.00293
C211 1 0.218584 0.487456 0.072501 41.00000 0.13699 0.05083 =
0.07515 -0.00294 0.03668 0.00560
C212 1 0.246257 0.538011 0.018967 41.00000 0.14119 0.04489 =
0.06272 -0.00091 0.03603 0.01521
C213 1 0.362141 0.530270 0.033030 41.00000 0.13711 0.04903 =
0.05605 -0.00622 0.05598 0.02198
C214 1 0.423614 0.589505 0.032152 41.00000 0.13364 0.05502 =
0.05216 0.00700 0.06779 0.02592
C215 1 0.373098 0.660212 0.017134 41.00000 0.13293 0.04686 =
0.04195 0.01935 0.06275 0.02061
C216 1 0.451200 0.711525 0.069149 41.00000 0.12917 0.04870 =
0.05692 0.02736 0.06521 0.01708
C217 1 0.415679 0.767079 0.104857 41.00000 0.13366 0.04010 =
0.06447 0.03316 0.05895 0.01154
C218 1 0.299801 0.774819 0.090772 41.00000 0.13321 0.03793 =
0.05709 0.03163 0.05132 0.02928
C219 1 0.289183 0.799683 0.167180 41.00000 0.13490 0.03414 =
0.06575 0.02187 0.05156 0.03754
C220 1 0.205724 0.774781 0.190129 41.00000 0.12047 0.04127 =
0.06042 0.01596 0.06159 0.04852
C221 1 0.226334 0.755940 0.275829 41.00000 0.11977 0.04690 =
0.06206 0.01205 0.06915 0.03958
C222 1 0.160954 0.692966 0.276762 41.00000 0.11242 0.05819 =
0.06997 0.01701 0.07344 0.03431
C223 1 0.202310 0.640889 0.335328 41.00000 0.11805 0.05456 =
0.05736 0.02102 0.07574 0.02660
C224 1 0.185263 0.565478 0.312461 41.00000 0.11717 0.05558 =
0.06488 0.03087 0.06870 0.01556
C225 1 0.127873 0.546606 0.232380 41.00000 0.11602 0.05876 =
0.07819 0.01611 0.05907 0.01152
C226 1 0.165658 0.487547 0.194450 41.00000 0.12327 0.04959 =
0.08170 0.01309 0.05052 0.00450
C227 1 0.258570 0.450860 0.238824 41.00000 0.13787 0.04739 =
0.08131 0.01970 0.05027 0.00278
C228 1 0.336747 0.430732 0.200282 41.00000 0.14172 0.04484 =
0.08191 0.01151 0.04948 0.01097
C229 1 0.317362 0.448456 0.119676 41.00000 0.14218 0.04657 =
0.07759 0.00065 0.04487 0.01093
C230 1 0.406093 0.474925 0.095282 41.00000 0.13891 0.04855 =
0.06978 -0.00279 0.05656 0.02234
C231 1 0.508919 0.482086 0.152942 41.00000 0.13137 0.05290 =
0.07052 0.00769 0.06485 0.03271
C232 1 0.574277 0.545047 0.152007 41.00000 0.12352 0.06266 =
0.07438 0.01011 0.07093 0.03286
C233 1 0.532934 0.597117 0.093459 41.00000 0.12224 0.05872 =
0.06337 0.01290 0.07640 0.02988
C234 1 0.549991 0.672533 0.116335 41.00000 0.12198 0.05751 =
0.06346 0.02606 0.06796 0.01777
C235 1 0.607380 0.691398 0.196407 41.00000 0.12405 0.05979 =
0.07573 0.01588 0.05808 0.01250
C236 1 0.569597 0.750466 0.234340 41.00000 0.12895 0.05093 =
0.08027 0.01478 0.04950 0.00427
C237 1 0.476684 0.787152 0.189967 41.00000 0.13707 0.04524 =
0.08032 0.02255 0.05055 0.00312
C238 1 0.398493 0.807283 0.228488 41.00000 0.13768 0.04034 =
0.07548 0.01442 0.05142 0.01510
C239 1 0.417884 0.789558 0.309110 41.00000 0.13976 0.04657 =
0.06821 0.00410 0.04588 0.01493
C240 1 0.329159 0.763087 0.333494 41.00000 0.13323 0.04840 =
0.05738 0.00276 0.05751 0.02693
C241 1 0.373111 0.707726 0.395749 41.00000 0.13456 0.05579 =
0.03930 -0.00179 0.05759 0.02423
C242 1 0.311640 0.648508 0.396648 41.00000 0.13270 0.05709 =
0.04174 0.01324 0.06598 0.02592
C243 1 0.362146 0.577803 0.411657 41.00000 0.13623 0.05404 =
0.03833 0.02964 0.06044 0.01698
C244 1 0.284042 0.526479 0.359620 41.00000 0.13071 0.05275 =
0.05814 0.03134 0.06472 0.01414
C245 1 0.319574 0.470926 0.323931 41.00000 0.13657 0.04585 =
0.06375 0.02928 0.05913 0.01062
C246 1 0.435455 0.463183 0.338015 41.00000 0.14031 0.04700 =
0.06019 0.02927 0.04930 0.02282
C247 1 0.446071 0.438331 0.261595 41.00000 0.14191 0.04421 =
0.07394 0.01728 0.04940 0.02690
C248 1 0.529519 0.463224 0.238651 41.00000 0.13314 0.04902 =
0.06661 0.01253 0.05591 0.03825
C249 1 0.607616 0.514537 0.290678 41.00000 0.12809 0.06228 =
0.06919 0.02015 0.04920 0.03419
C250 1 0.635295 0.565103 0.237123 41.00000 0.12129 0.06561 =
0.07299 0.01449 0.05966 0.03148
C251 1 0.651322 0.636046 0.258652 41.00000 0.12233 0.06696 =
0.06991 0.02008 0.05282 0.01748
C252 1 0.640704 0.660900 0.335060 41.00000 0.12750 0.06443 =
0.06970 0.01327 0.03939 0.01394
C253 1 0.590198 0.731596 0.320048 41.00000 0.13243 0.05849 =
0.07992 0.00774 0.03882 0.00683
C254 1 0.516661 0.750569 0.356278 41.00000 0.13924 0.05611 =
0.06751 0.00180 0.03969 0.00906
C255 1 0.488996 0.699993 0.409832 41.00000 0.14201 0.05440 =
0.05069 0.00482 0.03651 0.01804
C256 1 0.536513 0.633480 0.423952 41.00000 0.13855 0.05603 =
0.04069 0.01969 0.03513 0.01886
C257 1 0.471147 0.570508 0.424899 41.00000 0.13848 0.05309 =
0.03402 0.03266 0.04255 0.02247
C258 1 0.508919 0.511441 0.386948 41.00000 0.13781 0.05863 =
0.04877 0.03098 0.04082 0.03095
C259 1 0.597638 0.537912 0.362555 41.00000 0.13439 0.06787 =
0.06252 0.02555 0.03446 0.02962
C260 1 0.614695 0.613340 0.385420 41.00000 0.13257 0.06427 =
0.05676 0.01630 0.03376 0.02385
PART 4
AFIX 6
C93 1 10.368958 10.618834 10.213966 10.00000 10.00001
C301 1 0.323050 0.778083 0.305814 51.00000 0.07465 0.03708 =
0.04740 0.00303 0.01100 0.03644
C302 1 0.296607 0.798068 0.219468 51.00000 0.06648 0.02931 =
0.04830 0.00631 0.01386 0.03078
C303 1 0.399209 0.803420 0.204532 51.00000 0.06908 0.03274 =
0.05963 0.01670 0.01849 0.01631
C304 1 0.487455 0.783466 0.280910 51.00000 0.06764 0.03673 =
0.06162 0.01085 0.01181 0.01152
C305 1 0.442520 0.768719 0.344073 51.00000 0.07939 0.04128 =
0.05552 0.00445 0.00029 0.02388
C306 1 0.484212 0.716089 0.399635 51.00000 0.08306 0.04984 =
0.05026 0.00169 -0.00299 0.02193
C307 1 0.405205 0.668650 0.415183 51.00000 0.07822 0.04891 =
0.04022 0.00700 0.01223 0.03207
C308 1 0.296079 0.677435 0.382550 51.00000 0.07280 0.04920 =
0.04575 0.01203 0.02136 0.04392
C309 1 0.248386 0.734167 0.321106 51.00000 0.06820 0.04958 =
0.05019 0.00782 0.01523 0.04574
C310 1 0.152002 0.705223 0.253608 51.00000 0.05367 0.05694 =
0.06096 0.01041 0.01898 0.04366
C311 1 0.129567 0.725400 0.174611 51.00000 0.05002 0.05309 =
0.05787 0.00673 0.00959 0.04543
C312 1 0.206249 0.775824 0.157940 51.00000 0.05492 0.03682 =
0.04754 0.00608 0.00909 0.03289
C313 1 0.209413 0.752639 0.076796 51.00000 0.06554 0.04172 =
0.05219 0.01733 0.00255 0.03540
C314 1 0.304560 0.757187 0.065260 51.00000 0.07338 0.04397 =
0.05072 0.03146 0.02128 0.02877
C315 1 0.402637 0.786180 0.130335 51.00000 0.06562 0.04032 =
0.06057 0.03419 0.02614 0.01979
C316 1 0.494902 0.743551 0.123008 51.00000 0.06340 0.04838 =
0.06247 0.04080 0.02800 0.01149
C317 1 0.577223 0.728012 0.194708 51.00000 0.05297 0.04461 =
0.06754 0.03768 0.02032 0.00891
C318 1 0.577086 0.748291 0.276360 51.00000 0.05209 0.03838 =
0.05803 0.02347 0.01476 0.00153
C319 1 0.622601 0.691480 0.336707 51.00000 0.05405 0.04644 =
0.05991 0.01320 0.00496 0.01224
C320 1 0.575023 0.674714 0.392272 51.00000 0.07051 0.05175 =
0.05056 0.00635 -0.00395 0.01439
C321 1 0.559576 0.601637 0.414538 51.00000 0.06882 0.05002 =
0.04449 0.01178 -0.00627 0.02945
C322 1 0.457721 0.596667 0.429694 51.00000 0.07253 0.05234 =
0.03730 0.01835 0.00628 0.03372
C323 1 0.391961 0.536214 0.404239 51.00000 0.07382 0.04809 =
0.04656 0.02591 0.01555 0.02707
C324 1 0.277350 0.547619 0.364389 51.00000 0.06675 0.04963 =
0.05683 0.02809 0.02151 0.02420
C325 1 0.227920 0.614291 0.353921 51.00000 0.06308 0.05691 =
0.05506 0.02100 0.02551 0.03540
C326 1 0.141349 0.631175 0.276864 51.00000 0.05198 0.05759 =
0.06280 0.02430 0.02366 0.03319
C327 1 0.105770 0.580195 0.217369 51.00000 0.04104 0.04431 =
0.07070 0.03066 0.01845 0.01501
C328 1 0.081295 0.603519 0.132786 51.00000 0.04254 0.04733 =
0.06689 0.01220 0.00862 0.01922
C329 1 0.096385 0.671750 0.110799 51.00000 0.04738 0.05359 =
0.06005 0.01156 0.00260 0.03694
C330 1 0.142923 0.687975 0.048231 51.00000 0.06035 0.05019 =
0.05213 0.00962 -0.00603 0.04085
C331 1 0.178403 0.634770 0.013041 51.00000 0.06397 0.05386 =
0.04719 0.01328 -0.00647 0.03012
C332 1 0.279222 0.637803 -0.002572 51.00000 0.06900 0.06013 =
0.03741 0.02247 0.00960 0.02878
C333 1 0.341991 0.698956 0.023286 51.00000 0.07509 0.05376 =
0.04338 0.03493 0.02168 0.02525
C334 1 0.457012 0.688516 0.059446 51.00000 0.06644 0.05569 =
0.05373 0.03607 0.03057 0.02441
C335 1 0.507743 0.622407 0.071266 51.00000 0.06529 0.06103 =
0.05447 0.02728 0.03342 0.02736
C336 1 0.594494 0.604480 0.148917 51.00000 0.05558 0.06093 =
0.06086 0.02550 0.02781 0.02935
C337 1 0.629587 0.656009 0.209097 51.00000 0.05135 0.05365 =
0.06844 0.02973 0.02199 0.01711
C338 1 0.655650 0.631984 0.294436 51.00000 0.05048 0.05298 =
0.06796 0.01465 0.00756 0.02011
C339 1 0.638603 0.564302 0.316205 51.00000 0.05215 0.05124 =
0.06060 0.01091 0.00073 0.03047
C340 1 0.590273 0.547917 0.378390 51.00000 0.06096 0.04554 =
0.05200 0.00923 -0.00895 0.03697
C341 1 0.521065 0.485278 0.347519 51.00000 0.06404 0.03683 =
0.05286 0.01592 -0.00102 0.03255
C342 1 0.426729 0.478277 0.358966 51.00000 0.07315 0.03765 =
0.05602 0.02634 0.01333 0.02719
C343 1 0.330568 0.449907 0.293112 51.00000 0.06098 0.03044 =
0.06634 0.03151 0.01777 0.01715
C344 1 0.238993 0.493243 0.300250 51.00000 0.05733 0.03974 =
0.06557 0.03209 0.02031 0.01127
C345 1 0.157378 0.507783 0.229553 51.00000 0.04544 0.03668 =
0.07052 0.03213 0.01339 0.00634
C346 1 0.156294 0.487427 0.147536 51.00000 0.04311 0.02966 =
0.06149 0.01716 0.00702 0.00225
C347 1 0.110948 0.545292 0.088150 51.00000 0.04640 0.04088 =
0.06064 0.00857 0.00044 0.01455
C348 1 0.157888 0.560312 0.030917 51.00000 0.06306 0.05046 =
0.05309 0.00741 -0.00590 0.01613
C349 1 0.251040 0.520919 0.025784 51.00000 0.07824 0.04755 =
0.05316 0.00138 -0.00341 0.02145
C350 1 0.330249 0.565962 0.008893 51.00000 0.07395 0.05327 =
0.03977 0.00759 0.01340 0.02898
C351 1 0.439817 0.558486 0.044592 51.00000 0.07206 0.05238 =
0.04899 0.01455 0.02564 0.03559
C352 1 0.483892 0.503436 0.106968 51.00000 0.06567 0.04670 =
0.05413 0.00497 0.01770 0.04153
C353 1 0.582727 0.530084 0.174658 51.00000 0.05620 0.05693 =
0.06042 0.01062 0.02109 0.03742
C354 1 0.603683 0.509266 0.253913 51.00000 0.05224 0.05051 =
0.05511 0.00609 0.01004 0.03667
C355 1 0.523586 0.460985 0.267278 51.00000 0.05141 0.03295 =
0.04839 0.00631 0.00934 0.02897
C356 1 0.436317 0.436027 0.205073 51.00000 0.06194 0.02466 =
0.05732 0.00769 0.00659 0.02840
C357 1 0.332373 0.430927 0.218710 51.00000 0.06337 0.02593 =
0.06769 0.01539 0.01206 0.01452
C358 1 0.244222 0.450956 0.141660 51.00000 0.05996 0.03014 =
0.06604 0.00597 0.00632 0.00893
C359 1 0.290900 0.467224 0.079362 51.00000 0.07514 0.03657 =
0.06156 0.00140 -0.00465 0.02032
C360 1 0.409185 0.458969 0.119561 51.00000 0.07012 0.03138 =
0.05453 0.00468 0.00376 0.03293
AFIX 0
PART 0
C401 1 0.684426 0.898989 0.141976 11.00000 0.05041 0.02985 =
0.04121 -0.01094 0.02860 -0.02540
C402 1 0.604004 0.899841 0.061729 11.00000 0.03530 0.02852 =
0.06690 0.02153 0.02630 0.00099
C403 1 0.631573 0.845334 0.015094 11.00000 0.04697 0.04423 =
0.03285 -0.00149 0.02222 -0.01808
C404 1 0.726279 0.812509 0.066145 11.00000 0.03589 0.03773 =
0.05475 0.00052 0.02986 -0.00587
C405 1 0.759284 0.844617 0.143889 11.00000 0.03214 0.03948 =
0.04466 0.00848 0.01410 -0.01310
C406 1 0.818653 0.808771 0.217405 11.00000 0.03807 0.05258 =
0.05146 -0.00860 0.02036 -0.01438
C407 1 0.810270 0.838549 0.290470 11.00000 0.03568 0.04704 =
0.03927 0.00068 0.00775 -0.01450
AFIX 43
H407 2 0.857107 0.821628 0.342868 11.00000 -1.20000
AFIX 0
C408 1 0.731826 0.893960 0.286146 11.00000 0.05133 0.04792 =
0.04193 -0.00648 0.01453 -0.01795
AFIX 43
H408 2 0.727400 0.911921 0.336251 11.00000 -1.20000
AFIX 0
C409 1 0.661233 0.922804 0.210915 11.00000 0.04609 0.03466 =
0.05209 -0.00392 0.02113 -0.01616
C410 1 0.560329 0.958173 0.194249 11.00000 0.05421 0.02878 =
0.07311 -0.00977 0.04056 -0.00428
AFIX 43
H410 2 0.545167 0.981865 0.237623 11.00000 -1.20000
AFIX 0
C411 1 0.479445 0.958611 0.111204 11.00000 0.06617 0.02837 =
0.07516 0.00344 0.04530 0.00510
AFIX 43
H411 2 0.412323 0.983255 0.101301 11.00000 -1.20000
AFIX 0
C412 1 0.497218 0.923506 0.044367 11.00000 0.05850 0.02861 =
0.05889 0.01407 0.03013 0.00348
C413 1 0.418669 0.897867 -0.029574 11.00000 0.05323 0.04695 =
0.04122 0.01979 0.01117 -0.00118
AFIX 43
H413 2 0.346832 0.917384 -0.048618 11.00000 -1.20000
AFIX 0
C414 1 0.446845 0.842153 -0.076440 11.00000 0.04713 0.05411 =
0.03439 0.01333 0.01342 -0.00595
AFIX 43
H414 2 0.392827 0.826115 -0.126417 11.00000 -1.20000
AFIX 0
C415 1 0.552454 0.810422 -0.050538 11.00000 0.05272 0.04695 =
0.04205 0.00836 0.02637 -0.00592
C416 1 0.584274 0.744073 -0.070416 11.00000 0.07196 0.05059 =
0.03438 -0.01050 0.02956 -0.02575
AFIX 43
H416 2 0.539640 0.720947 -0.119810 11.00000 -1.20000
AFIX 0
C417 1 0.684002 0.708664 -0.017967 11.00000 0.05977 0.03480 =
0.05555 -0.00445 0.04235 -0.00098
AFIX 43
H417 2 0.702921 0.663071 -0.033705 11.00000 -1.20000
AFIX 0
C418 1 0.752784 0.740827 0.055598 11.00000 0.04465 0.04329 =
0.05761 -0.00313 0.03292 -0.00856
C419 1 0.827630 0.707966 0.125771 11.00000 0.03431 0.03762 =
0.06368 0.00303 0.02514 0.00396
AFIX 43
H419 2 0.857558 0.662574 0.120156 11.00000 -1.20000
AFIX 0
C420 1 0.860405 0.740881 0.205890 11.00000 0.02982 0.05871 =
0.06030 0.01085 0.01641 0.00195
AFIX 43
H420 2 0.910997 0.716734 0.252044 11.00000 -1.20000
HKLF 4

REM _TH2-70-Jan-2011
REM R1 = 0.1551 for 5076 Fo > 4sig(Fo) and 0.1897 for all 7297 data
REM 1637 parameters refined using 2221 restraints

END

WGHT 0.2000 0.0000
REM Highest difference peak 0.922, deepest hole -0.501, 1-sigma level 0.104
Q1 1 0.6488 0.7677 -0.0200 11.00000 0.05 0.92
Q2 1 0.8100 0.7681 0.1455 11.00000 0.05 0.90
Q3 1 0.5570 0.9404 0.1392 11.00000 0.05 0.74
Q4 1 0.7562 0.8757 0.2408 11.00000 0.05 0.71
Q5 1 0.4962 0.8780 -0.0185 11.00000 0.05 0.70
Q6 1 0.3600 0.6779 0.4022 11.00000 0.05 0.66
Q7 1 0.1652 0.5465 0.2811 11.00000 0.05 0.64
Q8 1 0.6371 0.5477 0.2743 11.00000 0.05 0.62
Q9 1 0.6719 0.9269 0.2807 11.00000 0.05 0.62
Q10 1 0.4859 0.4872 0.3731 11.00000 0.05 0.57
Q11 1 0.5773 0.5754 0.1369 11.00000 0.05 0.55
Q12 1 0.5607 0.7030 0.1418 11.00000 0.05 0.55
Q13 1 0.5425 0.7130 0.3782 11.00000 0.05 0.54
Q14 1 0.0975 0.6948 0.1564 11.00000 0.05 0.50
Q15 1 0.3403 0.8088 0.1885 11.00000 0.05 0.50
Q16 1 0.2531 0.7550 0.0573 11.00000 0.05 0.48
Q17 1 0.5433 0.7718 0.2581 11.00000 0.05 0.47
Q18 1 0.2014 0.7031 0.3078 11.00000 0.05 0.47
Q19 1 0.6522 0.6071 0.2345 11.00000 0.05 0.47
Q20 1 0.4960 0.7651 0.1577 11.00000 0.05 0.47
Q21 1 0.1735 0.5220 0.0454 11.00000 0.05 0.46
Q22 1 0.3295 0.4429 0.2593 11.00000 0.05 0.45
Q23 1 0.2465 0.6527 0.3612 11.00000 0.05 0.44
Q24 1 0.0815 0.6311 0.1838 11.00000 0.05 0.43
Q25 1 0.1228 0.6979 0.2154 11.00000 0.05 0.43
;

data_C60-5
_database_code_depnum_ccdc_archive 'CCDC 864756'
#TrackingRef 'C60_Combined_CIF.cif'

# start Validation Reply Form
_vrf_PLAT029_C60-5               
;
PROBLEM: diffrn_measured_fraction_theta_full Low ....... 0.917
RESPONSE: This was a non-merohedral twin. Please see
refine_special_details for more information. The value of
diffrn_measured_fraction_theta_full was cut-off at 67.7
degrees for CuKa radiation, and is still greater than 90%.
;
_vrf_PLAT021_C60-5               
;
PROBLEM: Ratio Unique / Expected Reflections too High ... 1.154
RESPONSE: This is to be expected for SHELXL HKLF 5 refinements, as
was the case here. Please see refine_special_details for more
information.
;
_vrf_PLAT052_C60-5               
;
PROBLEM: Info on Absorption Correction Method Missing ... ?
RESPONSE: Data was treated by TWINABS, and information is given
under exptl_absorpt_process_details.
;
_vrf_PLAT002_C60-5               
;
PROBLEM: Number of Distance or Angle Restraints on AtSite 132
RESPONSE: Please see refine_special_details for more information.
;
_vrf_PLAT003_C60-5               
;
PROBLEM: Number of Uiso or Uij Restrained Atom Sites .... 138
RESPONSE: Please see refine_special_details for more information.
;
_vrf_PLAT301_C60-5               
;
PROBLEM: Note: Main Residue Disorder ................... 60 Perc.
RESPONSE: Please see refine_special_details for more information.
;
_vrf_PLAT302_C60-5               
;
PROBLEM: Note: Anion/Solvent Disorder ................... 100 Perc.
RESPONSE: Please see refine_special_details for more information.
;
_vrf_PLAT860_C60-5               
;
PROBLEM: Note: Number of Least-Squares Restraints ....... 5610
RESPONSE: Please see refine_special_details for more information.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H50, C60, 1.5(C6 H4 Cl2)'
_chemical_formula_sum            'C109 H56 Cl3'
_chemical_formula_weight         1472.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 '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 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

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                   21.975(6)
_cell_length_b                   15.264(4)
_cell_length_c                   23.000(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.783(5)
_cell_angle_gamma                90.00
_cell_volume                     6825(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2331
_cell_measurement_theta_min      3.6211
_cell_measurement_theta_max      43.1765

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3044
_exptl_absorpt_coefficient_mu    1.674
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'TWINABS-Bruker Nonius-Ratio of min to max apparent transmission: 0.788091'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            35649
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0989
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.62
_diffrn_reflns_theta_max         67.49
_reflns_number_total             14175
_reflns_number_gt                8228
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXD (Acta Cryst., 2002 D58, 1772-1779.)'
_computing_structure_refinement  'SHELXL-97 (Acta Cryst.,2008, A64, 112-122)'
_computing_molecular_graphics    'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_publication_material  'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

This crystal was a non-merohedral twin (hklf5). BASF refined to 0.47783.

C60 is disordered with two-orientations that were refined
(C1-C60 = 0.602(6): C101-C160 = 0.398(6)). SADI and SIMU restraints were
applied to these carbon atoms. C60 atom positions were determined
and subsequently refined by:
1. locating the highest peaks from Fourier maps for the major disorder
component, 2. using Monte Carlo methods to calculate the remaining atom
positions, 3. refining these positions with strict restraints and fixed,
partial occupancy, 4. repeating 1-3 for the minor component, 5. relaxing
the restraints and refining the occupancy of both components.

Two lattice solvent 1,2-dichlorobenzene molecules are present in the
asymmetric unit. The first (C301-C306, Cl1, Cl2) is present at 0.5-
occupancy, and is disordered about an inversion centre, and SIMU restraints
were applied to the carbon atoms. The second is disordered over two
positions. The occupancies were refined
(C307-C312, Cl3, Cl4 = 0.518(6): C313-C318, Cl5, Cl6 = 0.482(6)) and DFIX
and SIMU restraints were applied to the carbon atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1313P)^2^+27.9008P] where P=(Fo^2^+2Fc^2^)/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         14175
_refine_ls_number_parameters     1675
_refine_ls_number_restraints     5610
_refine_ls_R_factor_all          0.1648
_refine_ls_R_factor_gt           0.1184
_refine_ls_wR_factor_ref         0.3355
_refine_ls_wR_factor_gt          0.3145
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      0.968
_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 0.2891(6) 0.5544(9) 0.0520(6) 0.059(3) Uani 0.602(6) 1 d PDU A 1
C2 C 0.2744(7) 0.4865(9) 0.0028(7) 0.061(3) Uani 0.602(6) 1 d PDU A 1
C3 C 0.3424(7) 0.4529(9) 0.0180(7) 0.059(3) Uani 0.602(6) 1 d PDU A 1
C4 C 0.3989(7) 0.4983(9) 0.0745(7) 0.056(3) Uani 0.602(6) 1 d PDU A 1
C5 C 0.3644(6) 0.5627(10) 0.0953(7) 0.049(3) Uani 0.602(6) 1 d PDU A 1
C6 C 0.3895(10) 0.5835(17) 0.1607(8) 0.056(4) Uani 0.602(6) 1 d PDU A 1
C7 C 0.3431(8) 0.5931(16) 0.1898(9) 0.060(4) Uani 0.602(6) 1 d PDU A 1
C8 C 0.2749(8) 0.5853(13) 0.1484(7) 0.060(4) Uani 0.602(6) 1 d PDU A 1
C9 C 0.2441(7) 0.5657(12) 0.0779(8) 0.056(3) Uani 0.602(6) 1 d PDU A 1
C10 C 0.1826(7) 0.5110(9) 0.0546(7) 0.062(3) Uani 0.602(6) 1 d PDU A 1
C11 C 0.1744(8) 0.4460(9) 0.0106(8) 0.070(3) Uani 0.602(6) 1 d PDU A 1
C12 C 0.2185(8) 0.4325(9) -0.0194(9) 0.073(4) Uani 0.602(6) 1 d PDU A 1
C13 C 0.2277(8) 0.3379(9) -0.0236(9) 0.067(4) Uani 0.602(6) 1 d PDU A 1
C14 C 0.2910(8) 0.3102(9) -0.0110(7) 0.065(3) Uani 0.602(6) 1 d PDU A 1
C15 C 0.3505(8) 0.3668(9) 0.0112(10) 0.065(4) Uani 0.602(6) 1 d PDU A 1
C16 C 0.4107(7) 0.3189(9) 0.0589(7) 0.065(3) Uani 0.602(6) 1 d PDU A 1
C17 C 0.4615(9) 0.3586(9) 0.1139(8) 0.066(3) Uani 0.602(6) 1 d PDU A 1
C18 C 0.4546(8) 0.4539(9) 0.1210(7) 0.064(3) Uani 0.602(6) 1 d PDU A 1
C19 C 0.4783(11) 0.4744(10) 0.1903(8) 0.067(4) Uani 0.602(6) 1 d PDU A 1
C20 C 0.4501(13) 0.5390(17) 0.2119(8) 0.064(4) Uani 0.602(6) 1 d PDU A 1
C21 C 0.4357(8) 0.5184(10) 0.2658(8) 0.065(4) Uani 0.602(6) 1 d PDU A 1
C22 C 0.3696(9) 0.5534(13) 0.2559(10) 0.059(4) Uani 0.602(6) 1 d PDU A 1
C23 C 0.3271(8) 0.5065(13) 0.2735(10) 0.072(4) Uani 0.602(6) 1 d PDU A 1
C24 C 0.2531(8) 0.5009(11) 0.2301(9) 0.065(4) Uani 0.602(6) 1 d PDU A 1
C25 C 0.2299(9) 0.5404(13) 0.1705(8) 0.060(4) Uani 0.602(6) 1 d PDU A 1
C26 C 0.1743(9) 0.4963(9) 0.1137(8) 0.062(3) Uani 0.602(6) 1 d PDU A 1
C27 C 0.1517(9) 0.4137(9) 0.1171(8) 0.067(3) Uani 0.602(6) 1 d PDU A 1
C28 C 0.1411(9) 0.3414(9) 0.0716(8) 0.079(4) Uani 0.602(6) 1 d PDU A 1
C29 C 0.1494(9) 0.3594(9) 0.0182(9) 0.073(4) Uani 0.602(6) 1 d PDU A 1
C30 C 0.1840(8) 0.2922(9) -0.0011(7) 0.067(3) Uani 0.602(6) 1 d PDU A 1
C31 C 0.2074(9) 0.2169(10) 0.0316(7) 0.070(4) Uani 0.602(6) 1 d PDU A 1
C32 C 0.2751(9) 0.1844(10) 0.0437(8) 0.064(4) Uani 0.602(6) 1 d PDU A 1
C33 C 0.3156(7) 0.2284(9) 0.0244(7) 0.062(3) Uani 0.602(6) 1 d PDU A 1
C34 C 0.3906(8) 0.2320(11) 0.0686(8) 0.063(3) Uani 0.602(6) 1 d PDU A 1
C35 C 0.4159(7) 0.1905(8) 0.1277(6) 0.051(3) Uani 0.602(6) 1 d PDU A 1
C36 C 0.4692(8) 0.2376(9) 0.1860(7) 0.060(3) Uani 0.602(6) 1 d PDU A 1
C37 C 0.4934(11) 0.3182(10) 0.1791(8) 0.067(4) Uani 0.602(6) 1 d PDU A 1
C38 C 0.5005(10) 0.3893(9) 0.2248(8) 0.072(4) Uani 0.602(6) 1 d PDU A 1
C39 C 0.4931(8) 0.3722(9) 0.2796(7) 0.065(3) Uani 0.602(6) 1 d PDU A 1
C40 C 0.4584(8) 0.4405(9) 0.2995(7) 0.070(4) Uani 0.602(6) 1 d PDU A 1
C41 C 0.4129(8) 0.3948(10) 0.3215(8) 0.066(3) Uani 0.602(6) 1 d PDU A 1
C42 C 0.3501(8) 0.4261(12) 0.3121(15) 0.073(4) Uani 0.602(6) 1 d PDU A 1
C43 C 0.2888(8) 0.3692(9) 0.2849(8) 0.071(3) Uani 0.602(6) 1 d PDU A 1
C44 C 0.2267(9) 0.4140(10) 0.2355(8) 0.062(4) Uani 0.602(6) 1 d PDU A 1
C45 C 0.1766(8) 0.3725(9) 0.1816(8) 0.066(3) Uani 0.602(6) 1 d PDU A 1
C46 C 0.1863(8) 0.2782(9) 0.1750(7) 0.067(3) Uani 0.602(6) 1 d PDU A 1
C47 C 0.1626(8) 0.2577(9) 0.1068(7) 0.072(3) Uani 0.602(6) 1 d PDU A 1
C48 C 0.1966(8) 0.1995(10) 0.0888(8) 0.065(3) Uani 0.602(6) 1 d PDU A 1
C49 C 0.2564(9) 0.1531(10) 0.1373(7) 0.065(3) Uani 0.602(6) 1 d PDU A 1
C50 C 0.3016(8) 0.1413(10) 0.1072(7) 0.070(4) Uani 0.602(6) 1 d PDU A 1
C51 C 0.3711(8) 0.1446(11) 0.1495(7) 0.064(3) Uani 0.602(6) 1 d PDU A 1
C52 C 0.3973(7) 0.1618(10) 0.2202(7) 0.056(3) Uani 0.602(6) 1 d PDU A 1
C53 C 0.4568(7) 0.2196(9) 0.2428(7) 0.071(3) Uani 0.602(6) 1 d PDU A 1
C54 C 0.4675(8) 0.2866(9) 0.2885(7) 0.069(4) Uani 0.602(6) 1 d PDU A 1
C55 C 0.4190(8) 0.2993(10) 0.3155(8) 0.075(4) Uani 0.602(6) 1 d PDU A 1
C56 C 0.3635(7) 0.2421(10) 0.2932(7) 0.065(3) Uani 0.602(6) 1 d PDU A 1
C57 C 0.2962(8) 0.2809(9) 0.2802(7) 0.071(3) Uani 0.602(6) 1 d PDU A 1
C58 C 0.2430(9) 0.2360(13) 0.2216(8) 0.062(3) Uani 0.602(6) 1 d PDU A 1
C59 C 0.2769(7) 0.1670(8) 0.2023(7) 0.061(3) Uani 0.602(6) 1 d PDU A 1
C60 C 0.3518(7) 0.1760(11) 0.2443(8) 0.067(4) Uani 0.602(6) 1 d PDU A 1
C101 C 0.4546(12) 0.3766(13) 0.3357(13) 0.075(5) Uani 0.398(6) 1 d PDU A 2
C102 C 0.5050(13) 0.3599(13) 0.3120(12) 0.076(5) Uani 0.398(6) 1 d PDU A 2
C103 C 0.4999(13) 0.2760(14) 0.2796(12) 0.076(5) Uani 0.398(6) 1 d PDU A 2
C104 C 0.4514(12) 0.2280(15) 0.2958(12) 0.077(5) Uani 0.398(6) 1 d PDU A 2
C105 C 0.4281(12) 0.2873(15) 0.3311(15) 0.079(5) Uani 0.398(6) 1 d PDU A 2
C106 C 0.3614(10) 0.2733(14) 0.3161(12) 0.065(4) Uani 0.398(6) 1 d PDU A 2
C107 C 0.3177(10) 0.3484(13) 0.3087(11) 0.059(4) Uani 0.398(6) 1 d PDU A 2
C108 C 0.3380(11) 0.4335(15) 0.310(2) 0.063(4) Uani 0.398(6) 1 d PDU A 2
C109 C 0.4113(11) 0.4457(14) 0.3266(12) 0.070(4) Uani 0.398(6) 1 d PDU A 2
C110 C 0.4187(11) 0.5194(15) 0.2884(12) 0.067(4) Uani 0.398(6) 1 d PDU A 2
C111 C 0.4697(11) 0.5089(15) 0.2703(12) 0.065(4) Uani 0.398(6) 1 d PDU A 2
C112 C 0.5062(12) 0.4272(14) 0.2744(10) 0.070(4) Uani 0.398(6) 1 d PDU A 2
C113 C 0.5088(13) 0.4166(14) 0.2125(10) 0.061(4) Uani 0.398(6) 1 d PDU A 2
C114 C 0.5038(17) 0.3389(14) 0.1825(10) 0.064(4) Uani 0.398(6) 1 d PDU A 2
C115 C 0.5022(12) 0.2641(14) 0.2220(11) 0.068(4) Uani 0.398(6) 1 d PDU A 2
C116 C 0.4539(13) 0.2005(16) 0.1753(11) 0.068(4) Uani 0.398(6) 1 d PDU A 2
C117 C 0.4116(12) 0.1519(17) 0.1915(12) 0.075(5) Uani 0.398(6) 1 d PDU A 2
C118 C 0.4099(11) 0.1679(17) 0.2537(12) 0.072(5) Uani 0.398(6) 1 d PDU A 2
C119 C 0.3369(11) 0.1568(19) 0.2362(13) 0.071(5) Uani 0.398(6) 1 d PDU A 2
C120 C 0.3141(11) 0.2096(14) 0.2691(10) 0.067(4) Uani 0.398(6) 1 d PDU A 2
C121 C 0.2426(14) 0.2403(19) 0.2320(12) 0.063(5) Uani 0.398(6) 1 d PDU A 2
C122 C 0.2465(9) 0.3291(13) 0.2577(9) 0.054(4) Uani 0.398(6) 1 d PDU A 2
C123 C 0.2123(13) 0.3983(14) 0.2196(11) 0.051(4) Uani 0.398(6) 1 d PDU A 2
C124 C 0.2372(13) 0.4886(17) 0.2226(14) 0.060(5) Uani 0.398(6) 1 d PDU A 2
C125 C 0.3026(11) 0.5075(19) 0.2670(15) 0.060(4) Uani 0.398(6) 1 d PDU A 2
C126 C 0.3502(11) 0.559(2) 0.2515(16) 0.061(5) Uani 0.398(6) 1 d PDU A 2
C127 C 0.3256(12) 0.588(3) 0.1884(14) 0.066(5) Uani 0.398(6) 1 d PDU A 2
C128 C 0.3796(14) 0.584(3) 0.1678(13) 0.059(5) Uani 0.398(6) 1 d PDU A 2
C129 C 0.4411(19) 0.543(3) 0.2032(13) 0.063(5) Uani 0.398(6) 1 d PDU A 2
C130 C 0.4714(15) 0.4891(16) 0.1696(11) 0.061(4) Uani 0.398(6) 1 d PDU A 2
C131 C 0.4341(12) 0.4835(14) 0.1034(11) 0.064(4) Uani 0.398(6) 1 d PDU A 2
C132 C 0.4279(10) 0.3965(12) 0.0747(10) 0.061(4) Uani 0.398(6) 1 d PDU A 2
C133 C 0.4616(13) 0.3248(13) 0.1123(11) 0.062(4) Uani 0.398(6) 1 d PDU A 2
C134 C 0.4358(11) 0.2352(13) 0.1093(11) 0.069(4) Uani 0.398(6) 1 d PDU A 2
C135 C 0.3696(11) 0.2261(19) 0.0616(14) 0.072(5) Uani 0.398(6) 1 d PDU A 2
C136 C 0.3231(11) 0.1731(15) 0.0769(12) 0.067(4) Uani 0.398(6) 1 d PDU A 2
C137 C 0.3411(12) 0.141(2) 0.1380(12) 0.077(5) Uani 0.398(6) 1 d PDU A 2
C138 C 0.2934(12) 0.1408(16) 0.1661(12) 0.072(5) Uani 0.398(6) 1 d PDU A 2
C139 C 0.2287(12) 0.1739(18) 0.1302(12) 0.072(5) Uani 0.398(6) 1 d PDU A 2
C140 C 0.2045(11) 0.2322(14) 0.1656(10) 0.063(4) Uani 0.398(6) 1 d PDU A 2
C141 C 0.1685(12) 0.3067(13) 0.1234(10) 0.066(4) Uani 0.398(6) 1 d PDU A 2
C142 C 0.1679(12) 0.3873(13) 0.1483(11) 0.056(4) Uani 0.398(6) 1 d PDU A 2
C143 C 0.1715(15) 0.4631(16) 0.1105(11) 0.060(4) Uani 0.398(6) 1 d PDU A 2
C144 C 0.2150(16) 0.530(2) 0.1579(12) 0.060(5) Uani 0.398(6) 1 d PDU A 2
C145 C 0.2545(13) 0.578(2) 0.1380(13) 0.069(5) Uani 0.398(6) 1 d PDU A 2
C146 C 0.2651(12) 0.563(2) 0.0805(15) 0.074(5) Uani 0.398(6) 1 d PDU A 2
C147 C 0.3383(12) 0.5693(19) 0.0968(13) 0.070(5) Uani 0.398(6) 1 d PDU A 2
C148 C 0.3635(11) 0.5161(15) 0.0655(11) 0.065(4) Uani 0.398(6) 1 d PDU A 2
C149 C 0.3107(11) 0.4585(15) 0.0150(12) 0.064(4) Uani 0.398(6) 1 d PDU A 2
C150 C 0.3568(11) 0.3852(14) 0.0227(15) 0.065(4) Uani 0.398(6) 1 d PDU A 2
C151 C 0.3341(11) 0.3002(14) 0.0185(12) 0.071(4) Uani 0.398(6) 1 d PDU A 2
C152 C 0.2627(11) 0.2811(14) 0.0055(12) 0.070(4) Uani 0.398(6) 1 d PDU A 2
C153 C 0.2527(12) 0.2058(17) 0.0399(13) 0.070(5) Uani 0.398(6) 1 d PDU A 2
C154 C 0.2075(13) 0.2118(17) 0.0650(14) 0.076(5) Uani 0.398(6) 1 d PDU A 2
C155 C 0.1690(12) 0.2924(15) 0.0598(11) 0.072(4) Uani 0.398(6) 1 d PDU A 2
C156 C 0.1747(14) 0.3629(15) 0.0260(13) 0.084(5) Uani 0.398(6) 1 d PDU A 2
C157 C 0.1737(13) 0.4507(15) 0.0528(12) 0.076(5) Uani 0.398(6) 1 d PDU A 2
C158 C 0.2220(12) 0.5013(14) 0.0384(12) 0.076(5) Uani 0.398(6) 1 d PDU A 2
C159 C 0.2442(12) 0.4440(16) 0.0007(13) 0.077(5) Uani 0.398(6) 1 d PDU A 2
C160 C 0.2206(14) 0.3523(15) -0.0045(15) 0.079(5) Uani 0.398(6) 1 d PDU A 2
C201 C 0.4300(3) 0.0175(4) 0.0343(3) 0.0297(15) Uani 1 1 d . . .
C202 C 0.4156(3) 0.0731(4) -0.0191(3) 0.0294(15) Uani 1 1 d . . .
C203 C 0.4747(3) 0.1263(4) 0.0001(3) 0.0276(15) Uani 1 1 d . . .
C204 C 0.5242(3) 0.1031(4) 0.0635(3) 0.0309(16) Uani 1 1 d . . .
C205 C 0.4951(4) 0.0346(4) 0.0845(3) 0.0318(16) Uani 1 1 d . . .
C206 C 0.5178(3) 0.0086(4) 0.1481(4) 0.0369(18) Uani 1 1 d . . .
C207 C 0.4690(4) -0.0453(4) 0.1563(3) 0.0341(17) Uani 1 1 d . . .
H207 H 0.4826 -0.0689 0.1988 0.041 Uiso 1 1 calc R . .
C208 C 0.4034(3) -0.0660(4) 0.1073(3) 0.0297(15) Uani 1 1 d . . .
C209 C 0.3790(3) -0.0264(4) 0.0410(3) 0.0321(16) Uani 1 1 d . . .
C210 C 0.3120(4) -0.0157(4) -0.0158(3) 0.0326(16) Uani 1 1 d . . .
H210 H 0.2756 -0.0500 -0.0165 0.039 Uiso 1 1 calc R . .
C211 C 0.2955(3) 0.0389(4) -0.0692(3) 0.0308(16) Uani 1 1 d . . .
C212 C 0.3521(3) 0.0923(4) -0.0687(3) 0.0299(15) Uani 1 1 d . . .
C213 C 0.3544(4) 0.1693(4) -0.1071(3) 0.0308(16) Uani 1 1 d . . .
H213 H 0.3138 0.1837 -0.1460 0.037 Uiso 1 1 calc R . .
C214 C 0.4121(3) 0.2219(4) -0.0898(3) 0.0300(16) Uani 1 1 d . . .
C215 C 0.4746(3) 0.2034(4) -0.0304(3) 0.0295(15) Uani 1 1 d . . .
C216 C 0.5379(3) 0.2548(4) 0.0101(3) 0.0308(16) Uani 1 1 d . . .
H216 H 0.5450 0.3064 -0.0091 0.037 Uiso 1 1 calc R . .
C217 C 0.5876(3) 0.2344(4) 0.0734(3) 0.0318(16) Uani 1 1 d . . .
C218 C 0.5784(4) 0.1551(4) 0.1056(3) 0.0345(17) Uani 1 1 d . . .
C219 C 0.6090(4) 0.1231(4) 0.1731(4) 0.0366(17) Uani 1 1 d . . .
H219 H 0.6499 0.1508 0.2044 0.044 Uiso 1 1 calc R . .
C220 C 0.5826(3) 0.0549(4) 0.1953(3) 0.0305(16) Uani 1 1 d . . .
C221 C 0.6221(4) 0.0275(4) 0.2683(3) 0.0334(16) Uani 1 1 d . . .
C222 C 0.6355(4) -0.0723(5) 0.2708(4) 0.0438(19) Uani 1 1 d . . .
H22A H 0.6593 -0.0860 0.2449 0.066 Uiso 1 1 calc R . .
H22B H 0.5916 -0.1037 0.2526 0.066 Uiso 1 1 calc R . .
H22C H 0.6642 -0.0904 0.3165 0.066 Uiso 1 1 calc R . .
C223 C 0.5771(4) 0.0463(5) 0.3018(3) 0.0383(18) Uani 1 1 d . . .
H22D H 0.5967 0.0169 0.3446 0.057 Uiso 1 1 calc R . .
H22E H 0.5304 0.0243 0.2741 0.057 Uiso 1 1 calc R . .
H22F H 0.5754 0.1096 0.3081 0.057 Uiso 1 1 calc R . .
C224 C 0.6922(4) 0.0722(5) 0.3070(4) 0.045(2) Uani 1 1 d . . .
H22G H 0.6854 0.1351 0.3103 0.068 Uiso 1 1 calc R . .
H22H H 0.7199 0.0632 0.2843 0.068 Uiso 1 1 calc R . .
H22I H 0.7161 0.0469 0.3512 0.068 Uiso 1 1 calc R . .
C225 C 0.3563(4) -0.1285(4) 0.1219(3) 0.0349(16) Uani 1 1 d . . .
C226 C 0.3919(4) -0.1725(5) 0.1888(3) 0.0377(17) Uani 1 1 d . . .
H22J H 0.3607 -0.2154 0.1925 0.057 Uiso 1 1 calc R . .
H22K H 0.4044 -0.1282 0.2233 0.057 Uiso 1 1 calc R . .
H22L H 0.4335 -0.2023 0.1936 0.057 Uiso 1 1 calc R . .
C227 C 0.3320(4) -0.2013(4) 0.0707(4) 0.0352(17) Uani 1 1 d . . .
H22M H 0.3719 -0.2305 0.0712 0.053 Uiso 1 1 calc R . .
H22N H 0.3033 -0.1762 0.0271 0.053 Uiso 1 1 calc R . .
H22O H 0.3050 -0.2440 0.0809 0.053 Uiso 1 1 calc R . .
C228 C 0.2933(4) -0.0773(5) 0.1174(4) 0.0380(17) Uani 1 1 d . . .
H22P H 0.2592 -0.1187 0.1175 0.057 Uiso 1 1 calc R . .
H22Q H 0.2727 -0.0430 0.0766 0.057 Uiso 1 1 calc R . .
H22R H 0.3081 -0.0378 0.1551 0.057 Uiso 1 1 calc R . .
C229 C 0.2228(4) 0.0435(4) -0.1268(3) 0.0376(18) Uani 1 1 d . . .
C230 C 0.1739(4) -0.0224(5) -0.1192(4) 0.045(2) Uani 1 1 d . . .
H23A H 0.1913 -0.0821 -0.1174 0.067 Uiso 1 1 calc R . .
H23B H 0.1279 -0.0172 -0.1568 0.067 Uiso 1 1 calc R . .
H23C H 0.1714 -0.0100 -0.0786 0.067 Uiso 1 1 calc R . .
C231 C 0.2284(4) 0.0197(5) -0.1893(4) 0.0422(19) Uani 1 1 d . . .
H23D H 0.2567 0.0636 -0.1966 0.063 Uiso 1 1 calc R . .
H23E H 0.1823 0.0187 -0.2271 0.063 Uiso 1 1 calc R . .
H23F H 0.2497 -0.0381 -0.1838 0.063 Uiso 1 1 calc R . .
C232 C 0.1920(4) 0.1351(4) -0.1325(4) 0.0406(18) Uani 1 1 d . . .
H23G H 0.1878 0.1480 -0.0927 0.061 Uiso 1 1 calc R . .
H23H H 0.1465 0.1374 -0.1709 0.061 Uiso 1 1 calc R . .
H23I H 0.2222 0.1786 -0.1374 0.061 Uiso 1 1 calc R . .
C233 C 0.4071(3) 0.2988(4) -0.1358(3) 0.0326(16) Uani 1 1 d . . .
C234 C 0.4668(4) 0.2899(5) -0.1526(3) 0.0385(18) Uani 1 1 d . . .
H23J H 0.4627 0.2342 -0.1753 0.058 Uiso 1 1 calc R . .
H23K H 0.5106 0.2913 -0.1120 0.058 Uiso 1 1 calc R . .
H23L H 0.4652 0.3385 -0.1811 0.058 Uiso 1 1 calc R . .
C235 C 0.4113(4) 0.3884(5) -0.1024(3) 0.0409(18) Uani 1 1 d . . .
H23M H 0.4160 0.4353 -0.1292 0.061 Uiso 1 1 calc R . .
H23N H 0.4512 0.3889 -0.0587 0.061 Uiso 1 1 calc R . .
H23O H 0.3693 0.3977 -0.0984 0.061 Uiso 1 1 calc R . .
C236 C 0.3410(4) 0.2980(5) -0.2014(3) 0.044(2) Uani 1 1 d . . .
H23P H 0.3453 0.3398 -0.2316 0.066 Uiso 1 1 calc R . .
H23Q H 0.3020 0.3146 -0.1942 0.066 Uiso 1 1 calc R . .
H23R H 0.3334 0.2391 -0.2205 0.066 Uiso 1 1 calc R . .
C237 C 0.6528(4) 0.2915(4) 0.1095(4) 0.0345(17) Uani 1 1 d . . .
C238 C 0.6567(4) 0.3662(5) 0.0667(4) 0.0418(18) Uani 1 1 d . . .
H23S H 0.6166 0.4045 0.0533 0.063 Uiso 1 1 calc R . .
H23T H 0.6571 0.3417 0.0275 0.063 Uiso 1 1 calc R . .
H23U H 0.6988 0.4001 0.0919 0.063 Uiso 1 1 calc R . .
C239 C 0.6550(4) 0.3350(5) 0.1702(3) 0.0417(19) Uani 1 1 d . . .
H23V H 0.6529 0.2900 0.1996 0.063 Uiso 1 1 calc R . .
H23W H 0.6158 0.3748 0.1568 0.063 Uiso 1 1 calc R . .
H23$ H 0.6979 0.3683 0.1932 0.063 Uiso 1 1 calc R . .
C240 C 0.7162(4) 0.2337(5) 0.1287(4) 0.0410(18) Uani 1 1 d . . .
H24A H 0.7579 0.2681 0.1547 0.061 Uiso 1 1 calc R . .
H24B H 0.7170 0.2122 0.0889 0.061 Uiso 1 1 calc R . .
H24C H 0.7145 0.1839 0.1548 0.061 Uiso 1 1 calc R . .
Cl3 Cl 0.4779(3) 0.7481(4) 0.3299(3) 0.086(2) Uani 0.518(6) 1 d P B 3
Cl4 Cl 0.6378(4) 0.7816(7) 0.4203(4) 0.094(3) Uani 0.518(6) 1 d P B 3
C307 C 0.5944(9) 0.6976(11) 0.4377(8) 0.063(4) Uani 0.518(6) 1 d PDU B 3
C308 C 0.5237(10) 0.6869(14) 0.4022(11) 0.060(5) Uani 0.518(6) 1 d PDU B 3
C309 C 0.4874(11) 0.6227(12) 0.4159(8) 0.069(4) Uani 0.518(6) 1 d PDU B 3
H309 H 0.4397 0.6132 0.3887 0.083 Uiso 0.518(6) 1 calc PR B 3
C310 C 0.5259(8) 0.5730(11) 0.4723(8) 0.073(4) Uani 0.518(6) 1 d PDU B 3
H310 H 0.5034 0.5304 0.4857 0.087 Uiso 0.518(6) 1 calc PR B 3
C311 C 0.5963(8) 0.5850(11) 0.5091(11) 0.067(4) Uani 0.518(6) 1 d PDU B 3
H311 H 0.6217 0.5459 0.5444 0.080 Uiso 0.518(6) 1 calc PR B 3
C312 C 0.6311(9) 0.6524(10) 0.4962(8) 0.070(4) Uani 0.518(6) 1 d PDU B 3
H312 H 0.6775 0.6666 0.5258 0.084 Uiso 0.518(6) 1 calc PR B 3
Cl5 Cl 0.6040(3) 0.6339(5) 0.5417(3) 0.084(2) Uani 0.482(6) 1 d P B 4
Cl6 Cl 0.4507(3) 0.6319(4) 0.4293(3) 0.0715(19) Uani 0.482(6) 1 d P B 4
C313 C 0.5829(8) 0.6876(14) 0.4710(10) 0.063(4) Uani 0.482(6) 1 d PDU B 4
C314 C 0.5157(10) 0.6857(19) 0.4210(10) 0.065(5) Uani 0.482(6) 1 d PDU B 4
C315 C 0.5003(12) 0.7292(16) 0.3629(11) 0.069(5) Uani 0.482(6) 1 d PDU B 4
H315 H 0.4536 0.7295 0.3298 0.083 Uiso 0.482(6) 1 calc PR B 4
C316 C 0.5477(9) 0.7726(13) 0.3491(9) 0.067(4) Uani 0.482(6) 1 d PDU B 4
H316 H 0.5344 0.8010 0.3082 0.080 Uiso 0.482(6) 1 calc PR B 4
C317 C 0.6154(11) 0.772(3) 0.3981(10) 0.070(5) Uani 0.482(6) 1 d PDU B 4
H317 H 0.6516 0.7937 0.3905 0.084 Uiso 0.482(6) 1 calc PR B 4
C318 C 0.6277(10) 0.7390(15) 0.4590(10) 0.074(5) Uani 0.482(6) 1 d PDU B 4
H318 H 0.6707 0.7528 0.4955 0.089 Uiso 0.482(6) 1 calc PR B 4
Cl1 Cl -0.0114(3) 0.4787(4) -0.1075(2) 0.0585(12) Uani 0.50 1 d P C -1
Cl2 Cl -0.0494(3) 0.3477(3) -0.0240(3) 0.0692(13) Uani 0.50 1 d P C -1
C301 C -0.0058(10) 0.5174(14) -0.0331(11) 0.056(4) Uani 0.50 1 d PU C -1
C302 C -0.0224(12) 0.4545(16) 0.0037(12) 0.058(4) Uani 0.50 1 d PU C -1
C303 C -0.0173(10) 0.4812(13) 0.0658(10) 0.058(4) Uani 0.50 1 d PU C -1
H303 H -0.0282 0.4434 0.0924 0.070 Uiso 0.50 1 calc PR C -1
C304 C 0.0050(10) 0.5670(15) 0.0836(11) 0.058(4) Uani 0.50 1 d PU C -1
H304 H 0.0107 0.5852 0.1253 0.070 Uiso 0.50 1 calc PR C -1
C305 C 0.0189(9) 0.6246(12) 0.0510(9) 0.053(3) Uani 0.50 1 d PU C -1
H305 H 0.0312 0.6828 0.0666 0.064 Uiso 0.50 1 calc PR C -1
C306 C 0.0150(10) 0.5966(15) -0.0111(10) 0.056(4) Uani 0.50 1 d PU C -1
H306 H 0.0276 0.6359 -0.0357 0.067 Uiso 0.50 1 calc PR C -1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.064(6) 0.040(5) 0.067(6) 0.022(5) 0.025(5) -0.004(5)
C2 0.067(6) 0.052(6) 0.063(6) 0.018(5) 0.031(5) -0.001(5)
C3 0.078(6) 0.057(6) 0.054(6) 0.009(5) 0.039(5) 0.002(5)
C4 0.060(6) 0.054(6) 0.067(6) 0.010(5) 0.040(5) -0.013(5)
C5 0.061(6) 0.031(5) 0.063(5) 0.008(5) 0.035(5) -0.011(5)
C6 0.067(6) 0.024(5) 0.072(6) -0.006(5) 0.027(5) -0.006(5)
C7 0.068(6) 0.025(5) 0.081(6) -0.007(5) 0.029(6) 0.003(6)
C8 0.061(6) 0.024(5) 0.087(6) 0.003(5) 0.028(5) 0.011(5)
C9 0.058(6) 0.038(5) 0.074(6) 0.019(5) 0.031(5) 0.007(5)
C10 0.058(5) 0.048(6) 0.075(6) 0.011(5) 0.026(5) 0.012(5)
C11 0.070(6) 0.055(6) 0.075(6) 0.009(5) 0.025(5) 0.008(5)
C12 0.076(6) 0.062(6) 0.069(6) 0.007(5) 0.022(5) 0.004(5)
C13 0.075(6) 0.062(6) 0.060(6) -0.009(5) 0.027(5) -0.002(5)
C14 0.081(6) 0.063(6) 0.058(6) -0.012(5) 0.038(5) 0.008(5)
C15 0.086(6) 0.066(6) 0.057(6) 0.001(5) 0.045(5) 0.010(5)
C16 0.084(6) 0.063(6) 0.066(6) -0.003(5) 0.049(5) 0.018(5)
C17 0.065(6) 0.061(6) 0.087(6) 0.000(5) 0.048(5) 0.002(6)
C18 0.059(6) 0.051(6) 0.086(6) 0.011(5) 0.039(5) -0.011(5)
C19 0.055(6) 0.047(6) 0.085(6) 0.013(6) 0.022(6) -0.013(5)
C20 0.064(6) 0.039(6) 0.074(6) -0.004(5) 0.021(5) -0.017(5)
C21 0.070(6) 0.043(6) 0.065(6) -0.007(5) 0.017(5) -0.011(5)
C22 0.070(6) 0.033(6) 0.071(6) -0.017(5) 0.030(6) -0.001(6)
C23 0.082(7) 0.061(6) 0.071(6) -0.022(5) 0.034(6) 0.016(6)
C24 0.067(7) 0.060(6) 0.075(6) -0.025(5) 0.041(6) 0.023(5)
C25 0.065(6) 0.037(6) 0.084(6) -0.003(5) 0.039(5) 0.020(5)
C26 0.056(6) 0.050(6) 0.087(6) 0.005(5) 0.038(5) 0.012(5)
C27 0.058(6) 0.062(6) 0.091(6) 0.004(5) 0.042(5) 0.001(5)
C28 0.068(6) 0.066(6) 0.093(6) 0.000(6) 0.029(5) -0.004(5)
C29 0.063(6) 0.069(6) 0.080(6) 0.000(5) 0.026(5) -0.008(5)
C30 0.074(6) 0.054(6) 0.065(6) -0.014(5) 0.025(5) -0.010(5)
C31 0.082(6) 0.053(6) 0.067(6) -0.023(5) 0.029(5) -0.021(5)
C32 0.085(6) 0.039(6) 0.062(6) -0.026(5) 0.030(5) -0.006(5)
C33 0.083(6) 0.053(6) 0.057(5) -0.023(5) 0.040(5) 0.007(5)
C34 0.081(6) 0.059(6) 0.065(6) -0.016(5) 0.046(5) 0.016(5)
C35 0.069(6) 0.035(5) 0.069(6) -0.005(5) 0.050(5) 0.016(5)
C36 0.061(6) 0.051(6) 0.075(6) 0.000(5) 0.038(5) 0.014(5)
C37 0.056(6) 0.061(6) 0.088(6) 0.001(5) 0.036(5) 0.003(6)
C38 0.056(6) 0.061(6) 0.085(6) 0.007(6) 0.021(5) 0.001(5)
C39 0.062(6) 0.057(6) 0.059(6) 0.016(5) 0.013(5) 0.007(5)
C40 0.071(6) 0.060(6) 0.054(6) -0.003(5) 0.009(5) 0.000(5)
C41 0.079(6) 0.072(6) 0.043(5) 0.007(5) 0.025(5) 0.015(6)
C42 0.085(6) 0.078(6) 0.060(6) -0.006(5) 0.038(6) 0.016(6)
C43 0.084(6) 0.080(6) 0.063(6) -0.006(5) 0.046(5) 0.015(6)
C44 0.068(6) 0.069(6) 0.069(6) -0.011(5) 0.050(5) 0.018(5)
C45 0.065(6) 0.064(6) 0.085(6) 0.000(5) 0.050(5) -0.001(5)
C46 0.069(6) 0.059(6) 0.088(6) 0.003(5) 0.050(5) -0.010(5)
C47 0.068(6) 0.056(6) 0.091(6) 0.000(5) 0.036(5) -0.020(5)
C48 0.077(6) 0.042(5) 0.077(6) -0.008(5) 0.036(5) -0.026(5)
C49 0.079(6) 0.027(5) 0.082(6) -0.006(5) 0.031(5) -0.020(5)
C50 0.087(6) 0.034(5) 0.077(6) -0.019(5) 0.028(5) -0.002(5)
C51 0.078(6) 0.029(5) 0.083(6) -0.003(5) 0.035(5) 0.013(5)
C52 0.072(6) 0.035(5) 0.070(6) 0.019(5) 0.040(5) 0.012(5)
C53 0.068(6) 0.053(6) 0.071(6) 0.014(5) 0.016(5) 0.023(5)
C54 0.071(6) 0.062(6) 0.055(6) 0.018(5) 0.013(5) 0.014(5)
C55 0.084(6) 0.072(6) 0.050(6) 0.020(5) 0.015(5) 0.009(6)
C56 0.085(6) 0.060(6) 0.054(6) 0.027(5) 0.034(5) -0.005(5)
C57 0.090(6) 0.069(6) 0.065(6) 0.014(5) 0.045(5) 0.000(5)
C58 0.074(6) 0.057(6) 0.077(6) 0.016(5) 0.054(5) -0.014(5)
C59 0.073(6) 0.033(5) 0.081(6) 0.015(5) 0.040(5) -0.020(5)
C60 0.083(6) 0.042(6) 0.073(6) 0.023(5) 0.033(5) 0.001(5)
C101 0.072(7) 0.070(7) 0.072(7) 0.007(6) 0.024(6) -0.004(6)
C102 0.067(7) 0.071(7) 0.079(7) 0.005(7) 0.025(6) -0.003(6)
C103 0.067(7) 0.069(7) 0.081(7) 0.010(6) 0.023(6) 0.009(6)
C104 0.075(7) 0.070(7) 0.075(7) 0.022(6) 0.026(6) 0.009(6)
C105 0.079(7) 0.073(7) 0.072(7) 0.015(6) 0.023(7) 0.000(7)
C106 0.076(7) 0.064(7) 0.066(7) 0.018(6) 0.042(6) -0.004(6)
C107 0.072(7) 0.061(7) 0.062(7) -0.001(6) 0.045(6) 0.000(6)
C108 0.071(7) 0.064(7) 0.066(7) -0.007(6) 0.042(6) -0.005(6)
C109 0.077(7) 0.063(7) 0.066(7) -0.007(6) 0.031(6) -0.014(6)
C110 0.069(7) 0.054(7) 0.074(7) -0.016(6) 0.030(6) -0.023(6)
C111 0.059(7) 0.058(7) 0.076(7) -0.010(6) 0.030(6) -0.024(6)
C112 0.055(7) 0.068(7) 0.079(7) -0.004(7) 0.024(6) -0.016(6)
C113 0.049(7) 0.062(7) 0.084(7) 0.005(6) 0.040(6) -0.016(6)
C114 0.055(7) 0.062(7) 0.087(7) -0.005(6) 0.043(6) -0.005(6)
C115 0.058(7) 0.060(7) 0.086(7) 0.000(6) 0.035(6) 0.011(6)
C116 0.064(7) 0.055(7) 0.089(7) -0.004(7) 0.038(6) 0.010(6)
C117 0.072(7) 0.050(7) 0.092(7) 0.002(7) 0.029(7) 0.003(6)
C118 0.072(7) 0.053(7) 0.084(7) 0.021(6) 0.030(7) 0.002(6)
C119 0.075(7) 0.050(7) 0.085(7) 0.023(6) 0.035(6) -0.007(6)
C120 0.079(7) 0.059(7) 0.073(7) 0.020(6) 0.042(6) -0.005(6)
C121 0.066(7) 0.063(7) 0.074(7) 0.009(6) 0.045(6) -0.012(6)
C122 0.064(6) 0.060(7) 0.063(7) -0.002(6) 0.051(5) -0.010(6)
C123 0.045(7) 0.066(7) 0.068(7) -0.008(6) 0.046(6) -0.004(6)
C124 0.053(7) 0.061(7) 0.073(7) -0.015(7) 0.037(6) 0.002(6)
C125 0.060(7) 0.061(7) 0.071(7) -0.015(6) 0.040(6) -0.005(7)
C126 0.067(7) 0.049(7) 0.073(7) -0.016(6) 0.036(6) -0.016(7)
C127 0.067(7) 0.043(7) 0.082(7) -0.007(7) 0.030(7) -0.007(7)
C128 0.065(7) 0.043(7) 0.077(7) 0.005(7) 0.039(7) -0.019(7)
C129 0.059(7) 0.054(7) 0.079(7) 0.000(7) 0.033(6) -0.024(6)
C130 0.054(7) 0.057(7) 0.080(7) 0.012(7) 0.039(6) -0.020(6)
C131 0.067(7) 0.064(7) 0.074(7) 0.019(6) 0.043(6) -0.014(6)
C132 0.069(7) 0.070(7) 0.070(7) 0.006(6) 0.053(6) -0.012(6)
C133 0.062(7) 0.064(7) 0.083(7) -0.011(6) 0.053(6) -0.005(7)
C134 0.067(7) 0.062(7) 0.088(7) -0.012(6) 0.044(6) 0.004(6)
C135 0.076(7) 0.066(7) 0.083(7) -0.020(6) 0.044(7) 0.001(7)
C136 0.071(7) 0.055(7) 0.085(7) -0.017(6) 0.044(6) -0.005(6)
C137 0.073(7) 0.046(7) 0.096(7) -0.008(7) 0.025(7) -0.005(7)
C138 0.070(7) 0.044(7) 0.092(7) 0.006(6) 0.028(6) -0.020(6)
C139 0.062(7) 0.057(7) 0.087(7) -0.004(6) 0.026(6) -0.020(6)
C140 0.053(7) 0.064(7) 0.081(7) -0.001(6) 0.040(6) -0.015(6)
C141 0.047(6) 0.073(7) 0.081(7) -0.005(6) 0.032(6) -0.007(6)
C142 0.040(6) 0.069(7) 0.072(7) 0.004(6) 0.039(6) -0.005(6)
C143 0.046(7) 0.063(7) 0.076(7) 0.006(7) 0.032(6) 0.002(7)
C144 0.052(7) 0.054(7) 0.076(7) 0.001(7) 0.031(6) 0.001(7)
C145 0.063(7) 0.050(7) 0.085(7) 0.001(7) 0.027(7) -0.002(7)
C146 0.071(7) 0.057(7) 0.082(7) 0.017(7) 0.026(7) 0.001(7)
C147 0.075(7) 0.051(7) 0.078(7) 0.020(6) 0.032(7) -0.013(7)
C148 0.078(7) 0.060(7) 0.068(7) 0.025(6) 0.042(6) -0.012(7)
C149 0.076(7) 0.069(7) 0.059(7) 0.020(6) 0.042(6) -0.011(7)
C150 0.080(7) 0.071(7) 0.063(7) 0.005(6) 0.048(6) -0.006(7)
C151 0.083(7) 0.067(7) 0.071(7) -0.010(6) 0.041(6) -0.006(7)
C152 0.078(7) 0.069(7) 0.064(7) -0.011(6) 0.034(6) -0.008(6)
C153 0.071(7) 0.064(7) 0.075(7) -0.022(6) 0.033(6) -0.008(7)
C154 0.065(7) 0.068(7) 0.085(7) -0.012(7) 0.027(7) -0.018(6)
C155 0.054(7) 0.075(7) 0.083(7) -0.005(7) 0.028(6) -0.007(6)
C156 0.069(7) 0.081(7) 0.079(7) 0.002(7) 0.015(6) 0.002(7)
C157 0.062(7) 0.070(7) 0.076(7) 0.012(7) 0.015(6) 0.011(7)
C158 0.072(7) 0.065(7) 0.074(7) 0.021(6) 0.019(6) 0.011(7)
C159 0.080(7) 0.074(7) 0.066(7) 0.013(6) 0.023(7) 0.000(7)
C160 0.075(7) 0.079(7) 0.069(7) 0.001(7) 0.022(6) -0.002(7)
C201 0.033(4) 0.016(3) 0.037(4) -0.006(3) 0.014(3) -0.002(3)
C202 0.035(4) 0.018(3) 0.034(4) -0.002(3) 0.014(3) 0.000(3)
C203 0.034(4) 0.023(4) 0.027(4) 0.002(3) 0.016(3) 0.005(3)
C204 0.037(4) 0.022(4) 0.036(4) -0.004(3) 0.018(3) -0.002(3)
C205 0.049(5) 0.015(3) 0.033(4) 0.002(3) 0.020(4) 0.004(3)
C206 0.026(4) 0.026(4) 0.059(5) 0.000(3) 0.020(4) 0.000(3)
C207 0.058(5) 0.018(4) 0.027(4) 0.003(3) 0.021(4) 0.005(3)
C208 0.029(4) 0.023(4) 0.036(4) 0.000(3) 0.014(3) 0.000(3)
C209 0.030(4) 0.023(4) 0.037(4) -0.001(3) 0.011(3) 0.003(3)
C210 0.035(4) 0.021(4) 0.041(4) -0.010(3) 0.016(3) -0.009(3)
C211 0.025(4) 0.025(4) 0.034(4) -0.006(3) 0.007(3) -0.004(3)
C212 0.035(4) 0.022(4) 0.030(4) -0.003(3) 0.012(3) -0.002(3)
C213 0.036(4) 0.030(4) 0.021(3) 0.008(3) 0.009(3) 0.003(3)
C214 0.034(4) 0.023(4) 0.033(4) -0.005(3) 0.016(3) -0.007(3)
C215 0.035(4) 0.025(4) 0.030(4) -0.002(3) 0.017(3) -0.011(3)
C216 0.033(4) 0.027(4) 0.031(4) 0.006(3) 0.015(3) -0.009(3)
C217 0.037(4) 0.013(3) 0.044(4) -0.007(3) 0.018(3) -0.004(3)
C218 0.046(4) 0.018(4) 0.037(4) 0.006(3) 0.017(3) 0.005(3)
C219 0.043(4) 0.024(4) 0.041(4) -0.003(3) 0.019(4) 0.003(3)
C220 0.036(4) 0.020(4) 0.033(4) -0.004(3) 0.014(3) 0.006(3)
C221 0.040(4) 0.022(4) 0.033(4) 0.003(3) 0.013(3) 0.001(3)
C222 0.051(5) 0.032(4) 0.041(5) 0.001(3) 0.016(4) -0.003(4)
C223 0.047(5) 0.029(4) 0.030(4) 0.003(3) 0.011(3) 0.000(3)
C224 0.036(4) 0.046(5) 0.039(5) 0.008(4) 0.006(4) -0.007(4)
C225 0.036(4) 0.023(4) 0.036(4) 0.002(3) 0.009(3) -0.004(3)
C226 0.052(5) 0.027(4) 0.038(4) -0.001(3) 0.024(4) 0.000(3)
C227 0.037(4) 0.022(4) 0.046(4) 0.006(3) 0.020(3) -0.001(3)
C228 0.044(4) 0.030(4) 0.043(4) 0.005(3) 0.023(4) 0.004(3)
C229 0.031(4) 0.027(4) 0.035(4) -0.001(3) 0.000(3) 0.000(3)
C230 0.032(4) 0.027(4) 0.064(5) 0.009(4) 0.014(4) -0.006(3)
C231 0.040(4) 0.032(4) 0.040(5) 0.005(3) 0.006(4) 0.003(3)
C232 0.041(4) 0.031(4) 0.039(4) -0.010(3) 0.010(4) -0.003(3)
C233 0.032(4) 0.027(4) 0.034(4) 0.000(3) 0.010(3) -0.002(3)
C234 0.038(4) 0.037(4) 0.033(4) 0.003(3) 0.010(3) -0.006(3)
C235 0.048(5) 0.033(4) 0.031(4) 0.009(3) 0.010(3) 0.000(3)
C236 0.043(5) 0.036(4) 0.031(4) 0.011(3) -0.002(3) 0.002(3)
C237 0.035(4) 0.023(4) 0.043(4) 0.002(3) 0.017(3) -0.009(3)
C238 0.032(4) 0.038(4) 0.046(5) -0.001(3) 0.010(4) -0.007(3)
C239 0.053(5) 0.027(4) 0.033(4) -0.008(3) 0.010(4) -0.015(3)
C240 0.034(4) 0.038(4) 0.042(5) 0.004(3) 0.010(3) -0.004(3)
Cl3 0.089(4) 0.089(4) 0.057(4) 0.016(3) 0.015(3) 0.035(3)
Cl4 0.079(5) 0.107(6) 0.105(6) 0.032(6) 0.052(4) 0.016(4)
C307 0.075(8) 0.038(7) 0.075(8) 0.012(7) 0.033(7) 0.026(7)
C308 0.074(8) 0.036(7) 0.067(9) 0.012(7) 0.030(7) 0.026(7)
C309 0.079(8) 0.049(8) 0.071(8) 0.008(6) 0.027(7) 0.031(7)
C310 0.083(8) 0.049(7) 0.073(8) 0.012(6) 0.025(7) 0.025(7)
C311 0.082(8) 0.044(7) 0.070(8) 0.008(7) 0.032(7) 0.026(7)
C312 0.080(8) 0.048(7) 0.076(8) 0.007(6) 0.032(7) 0.034(6)
Cl5 0.064(4) 0.107(5) 0.075(4) 0.035(4) 0.026(3) 0.024(3)
Cl6 0.061(4) 0.066(3) 0.075(4) 0.012(3) 0.022(3) 0.013(3)
C313 0.054(8) 0.071(9) 0.056(8) 0.004(7) 0.017(7) 0.005(7)
C314 0.058(8) 0.063(9) 0.058(9) 0.006(8) 0.013(7) -0.005(8)
C315 0.064(8) 0.069(9) 0.057(9) -0.001(8) 0.014(7) -0.008(7)
C316 0.063(8) 0.076(9) 0.055(8) 0.001(7) 0.022(7) -0.009(7)
C317 0.063(9) 0.082(9) 0.063(9) 0.005(8) 0.027(7) -0.002(8)
C318 0.061(8) 0.084(9) 0.064(8) 0.006(8) 0.018(7) -0.002(8)
Cl1 0.060(3) 0.065(3) 0.050(3) -0.006(2) 0.025(2) -0.001(3)
Cl2 0.062(3) 0.057(3) 0.077(3) 0.007(2) 0.023(3) 0.000(2)
C301 0.045(8) 0.059(8) 0.059(9) -0.003(7) 0.020(7) 0.001(7)
C302 0.051(8) 0.061(9) 0.055(8) -0.007(8) 0.019(7) 0.007(7)
C303 0.052(7) 0.068(8) 0.055(8) -0.006(7) 0.025(7) 0.001(7)
C304 0.055(7) 0.063(8) 0.058(8) 0.000(7) 0.028(6) 0.003(7)
C305 0.052(7) 0.054(8) 0.056(7) 0.009(6) 0.027(6) 0.003(6)
C306 0.053(7) 0.053(8) 0.058(8) 0.006(7) 0.023(6) 0.000(7)

_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 C9 1.383(12) . ?
C1 C2 1.456(12) . ?
C1 C5 1.487(12) . ?
C2 C12 1.366(12) . ?
C2 C3 1.459(12) . ?
C3 C15 1.345(12) . ?
C3 C4 1.486(12) . ?
C4 C18 1.371(12) . ?
C4 C5 1.452(12) . ?
C5 C6 1.376(12) . ?
C6 C7 1.466(12) . ?
C6 C20 1.469(12) . ?
C7 C8 1.355(12) . ?
C7 C22 1.481(12) . ?
C8 C9 1.469(12) . ?
C8 C25 1.474(12) . ?
C9 C10 1.461(12) . ?
C10 C11 1.367(12) . ?
C10 C26 1.471(12) . ?
C11 C12 1.441(12) . ?
C11 C29 1.472(12) . ?
C12 C13 1.467(12) . ?
C13 C14 1.351(13) . ?
C13 C30 1.462(12) . ?
C14 C15 1.447(13) . ?
C14 C33 1.450(12) . ?
C15 C16 1.461(12) . ?
C16 C17 1.379(12) . ?
C16 C34 1.449(12) . ?
C17 C37 1.463(12) . ?
C17 C18 1.480(12) . ?
C18 C19 1.462(12) . ?
C19 C20 1.376(13) . ?
C19 C38 1.481(12) . ?
C20 C21 1.450(13) . ?
C21 C40 1.380(12) . ?
C21 C22 1.460(12) . ?
C22 C23 1.379(13) . ?
C23 C24 1.460(12) . ?
C23 C42 1.460(12) . ?
C24 C25 1.361(12) . ?
C24 C44 1.476(12) . ?
C25 C26 1.472(12) . ?
C26 C27 1.370(12) . ?
C27 C45 1.462(12) . ?
C27 C28 1.464(12) . ?
C28 C29 1.351(13) . ?
C28 C47 1.468(12) . ?
C29 C30 1.463(12) . ?
C30 C31 1.338(12) . ?
C31 C32 1.466(12) . ?
C31 C48 1.466(12) . ?
C32 C33 1.345(12) . ?
C32 C50 1.455(12) . ?
C33 C34 1.481(12) . ?
C34 C35 1.361(12) . ?
C35 C51 1.475(12) . ?
C35 C36 1.491(12) . ?
C36 C37 1.379(13) . ?
C36 C53 1.478(12) . ?
C37 C38 1.469(12) . ?
C38 C39 1.368(13) . ?
C39 C54 1.474(12) . ?
C39 C40 1.484(12) . ?
C40 C41 1.488(12) . ?
C41 C42 1.379(13) . ?
C41 C55 1.476(12) . ?
C42 C43 1.475(13) . ?
C43 C57 1.367(12) . ?
C43 C44 1.474(12) . ?
C44 C45 1.370(13) . ?
C45 C46 1.473(12) . ?
C46 C58 1.368(12) . ?
C46 C47 1.439(12) . ?
C47 C48 1.344(12) . ?
C48 C49 1.452(12) . ?
C49 C59 1.363(12) . ?
C49 C50 1.460(12) . ?
C50 C51 1.376(12) . ?
C51 C52 1.474(12) . ?
C52 C60 1.367(12) . ?
C52 C53 1.457(12) . ?
C53 C54 1.405(12) . ?
C54 C55 1.477(12) . ?
C55 C56 1.388(12) . ?
C56 C60 1.442(12) . ?
C56 C57 1.490(12) . ?
C57 C58 1.478(12) . ?
C58 C59 1.473(12) . ?
C59 C60 1.477(12) . ?
C101 C109 1.369(14) . ?
C101 C102 1.466(14) . ?
C101 C105 1.467(14) . ?
C102 C112 1.350(14) . ?
C102 C103 1.459(14) . ?
C103 C115 1.363(14) . ?
C103 C104 1.476(14) . ?
C104 C118 1.336(14) . ?
C104 C105 1.460(14) . ?
C105 C106 1.356(15) . ?
C106 C107 1.455(13) . ?
C106 C120 1.465(13) . ?
C107 C108 1.370(15) . ?
C107 C122 1.482(13) . ?
C108 C125 1.462(14) . ?
C108 C109 1.483(14) . ?
C109 C110 1.482(14) . ?
C110 C111 1.375(14) . ?
C110 C126 1.470(14) . ?
C111 C112 1.462(13) . ?
C111 C129 1.464(14) . ?
C112 C113 1.462(14) . ?
C113 C114 1.351(14) . ?
C113 C130 1.455(14) . ?
C114 C133 1.454(14) . ?
C114 C115 1.469(14) . ?
C115 C116 1.470(13) . ?
C116 C117 1.369(14) . ?
C116 C134 1.477(14) . ?
C117 C118 1.470(14) . ?
C117 C137 1.471(14) . ?
C118 C119 1.471(14) . ?
C119 C120 1.351(15) . ?
C119 C138 1.462(14) . ?
C120 C121 1.472(14) . ?
C121 C140 1.363(15) . ?
C121 C122 1.464(14) . ?
C122 C123 1.355(14) . ?
C123 C124 1.472(14) . ?
C123 C142 1.476(14) . ?
C124 C125 1.351(15) . ?
C124 C144 1.473(14) . ?
C125 C126 1.479(14) . ?
C126 C127 1.366(15) . ?
C127 C145 1.455(14) . ?
C127 C128 1.469(14) . ?
C128 C129 1.361(15) . ?
C128 C147 1.468(14) . ?
C129 C130 1.482(14) . ?
C130 C131 1.354(14) . ?
C131 C132 1.462(13) . ?
C131 C148 1.468(14) . ?
C132 C133 1.377(14) . ?
C132 C150 1.469(14) . ?
C133 C134 1.468(13) . ?
C134 C135 1.360(14) . ?
C135 C151 1.468(14) . ?
C135 C136 1.469(14) . ?
C136 C137 1.360(14) . ?
C136 C153 1.462(14) . ?
C137 C138 1.466(14) . ?
C138 C139 1.364(14) . ?
C139 C154 1.464(14) . ?
C139 C140 1.465(14) . ?
C140 C141 1.465(14) . ?
C141 C142 1.361(14) . ?
C141 C155 1.484(13) . ?
C142 C143 1.472(14) . ?
C143 C157 1.363(14) . ?
C143 C144 1.473(14) . ?
C144 C145 1.373(15) . ?
C145 C146 1.465(14) . ?
C146 C158 1.367(15) . ?
C146 C147 1.475(14) . ?
C147 C148 1.362(15) . ?
C148 C149 1.486(14) . ?
C149 C159 1.360(15) . ?
C149 C150 1.464(14) . ?
C150 C151 1.376(15) . ?
C151 C152 1.483(13) . ?
C152 C160 1.376(15) . ?
C152 C153 1.468(14) . ?
C153 C154 1.368(15) . ?
C154 C155 1.465(14) . ?
C155 C156 1.365(15) . ?
C156 C157 1.479(14) . ?
C156 C160 1.481(14) . ?
C157 C158 1.470(14) . ?
C158 C159 1.465(14) . ?
C159 C160 1.477(14) . ?
C201 C209 1.373(9) . ?
C201 C205 1.381(10) . ?
C201 C202 1.404(9) . ?
C202 C212 1.360(9) . ?
C202 C203 1.416(9) . ?
C203 C215 1.370(9) . ?
C203 C204 1.399(9) . ?
C204 C218 1.382(9) . ?
C204 C205 1.423(9) . ?
C205 C206 1.366(10) . ?
C206 C207 1.431(10) . ?
C206 C220 1.505(10) . ?
C207 C208 1.391(10) . ?
C208 C209 1.487(9) . ?
C208 C225 1.557(9) . ?
C209 C210 1.453(10) . ?
C210 C211 1.385(10) . ?
C211 C212 1.484(9) . ?
C211 C229 1.529(9) . ?
C212 C213 1.485(9) . ?
C213 C214 1.393(9) . ?
C214 C215 1.443(10) . ?
C214 C233 1.549(9) . ?
C215 C216 1.487(9) . ?
C216 C217 1.388(9) . ?
C217 C218 1.482(9) . ?
C217 C237 1.545(9) . ?
C218 C219 1.459(10) . ?
C219 C220 1.399(10) . ?
C220 C221 1.546(9) . ?
C221 C224 1.533(10) . ?
C221 C223 1.540(10) . ?
C221 C222 1.548(10) . ?
C225 C226 1.519(10) . ?
C225 C227 1.523(9) . ?
C225 C228 1.552(10) . ?
C229 C232 1.532(9) . ?
C229 C230 1.540(10) . ?
C229 C231 1.541(10) . ?
C233 C236 1.531(9) . ?
C233 C234 1.536(10) . ?
C233 C235 1.550(10) . ?
C237 C239 1.526(10) . ?
C237 C240 1.530(10) . ?
C237 C238 1.536(10) . ?
Cl3 C308 1.76(2) . ?
Cl4 C307 1.75(2) . ?
C307 C308 1.388(9) . ?
C307 C312 1.388(9) . ?
C308 C309 1.389(9) . ?
C309 C310 1.397(9) . ?
C310 C311 1.387(9) . ?
C311 C312 1.395(9) . ?
Cl5 C313 1.68(2) . ?
Cl6 C314 1.73(2) . ?
C313 C318 1.385(9) . ?
C313 C314 1.386(9) . ?
C314 C315 1.385(9) . ?
C315 C316 1.391(9) . ?
C316 C317 1.384(10) . ?
C317 C318 1.393(10) . ?
Cl1 C301 1.76(2) . ?
Cl2 C302 1.75(3) . ?
C301 C306 1.31(3) . ?
C301 C302 1.44(3) . ?
C302 C303 1.44(3) . ?
C303 C304 1.39(3) . ?
C304 C305 1.28(3) . ?
C305 C306 1.45(3) . ?

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
C9 C1 C2 118.7(12) . . ?
C9 C1 C5 119.8(12) . . ?
C2 C1 C5 110.8(11) . . ?
C12 C2 C1 123.6(13) . . ?
C12 C2 C3 121.4(13) . . ?
C1 C2 C3 103.4(11) . . ?
C15 C3 C2 119.4(14) . . ?
C15 C3 C4 117.1(13) . . ?
C2 C3 C4 113.0(12) . . ?
C18 C4 C5 119.4(13) . . ?
C18 C4 C3 122.0(12) . . ?
C5 C4 C3 104.6(11) . . ?
C6 C5 C4 120.7(14) . . ?
C6 C5 C1 120.4(13) . . ?
C4 C5 C1 108.1(11) . . ?
C5 C6 C7 120.8(16) . . ?
C5 C6 C20 121.5(16) . . ?
C7 C6 C20 104.0(15) . . ?
C8 C7 C6 116.6(17) . . ?
C8 C7 C22 117.6(16) . . ?
C6 C7 C22 113.8(15) . . ?
C7 C8 C9 125.7(16) . . ?
C7 C8 C25 119.9(15) . . ?
C9 C8 C25 104.3(13) . . ?
C1 C9 C10 119.7(13) . . ?
C1 C9 C8 116.6(14) . . ?
C10 C9 C8 113.2(13) . . ?
C11 C10 C9 117.8(14) . . ?
C11 C10 C26 122.9(14) . . ?
C9 C10 C26 103.9(12) . . ?
C10 C11 C12 124.9(14) . . ?
C10 C11 C29 119.5(14) . . ?
C12 C11 C29 107.4(12) . . ?
C2 C12 C11 115.0(14) . . ?
C2 C12 C13 119.4(14) . . ?
C11 C12 C13 108.5(12) . . ?
C14 C13 C30 123.8(14) . . ?
C14 C13 C12 117.0(13) . . ?
C30 C13 C12 108.2(12) . . ?
C13 C14 C15 124.0(14) . . ?
C13 C14 C33 117.8(14) . . ?
C15 C14 C33 106.1(12) . . ?
C3 C15 C14 118.6(15) . . ?
C3 C15 C16 121.6(14) . . ?
C14 C15 C16 108.6(13) . . ?
C17 C16 C34 115.8(13) . . ?
C17 C16 C15 122.2(13) . . ?
C34 C16 C15 109.9(12) . . ?
C16 C17 C37 123.5(14) . . ?
C16 C17 C18 116.9(13) . . ?
C37 C17 C18 109.1(13) . . ?
C4 C18 C19 118.7(14) . . ?
C4 C18 C17 120.0(13) . . ?
C19 C18 C17 109.1(12) . . ?
C20 C19 C18 123.7(15) . . ?
C20 C19 C38 121.7(16) . . ?
C18 C19 C38 104.9(12) . . ?
C19 C20 C21 118.0(19) . . ?
C19 C20 C6 115.7(17) . . ?
C21 C20 C6 108.0(16) . . ?
C40 C21 C20 119.9(16) . . ?
C40 C21 C22 118.5(15) . . ?
C20 C21 C22 112.6(14) . . ?
C23 C22 C21 121.7(15) . . ?
C23 C22 C7 121.1(16) . . ?
C21 C22 C7 101.4(14) . . ?
C22 C23 C24 121.4(16) . . ?
C22 C23 C42 121.6(14) . . ?
C24 C23 C42 109.0(15) . . ?
C25 C24 C23 115.9(16) . . ?
C25 C24 C44 120.3(15) . . ?
C23 C24 C44 110.6(14) . . ?
C24 C25 C26 117.3(15) . . ?
C24 C25 C8 123.8(15) . . ?
C26 C25 C8 108.6(13) . . ?
C27 C26 C10 113.5(14) . . ?
C27 C26 C25 122.9(15) . . ?
C10 C26 C25 110.0(13) . . ?
C26 C27 C45 118.6(14) . . ?
C26 C27 C28 126.4(14) . . ?
C45 C27 C28 105.1(12) . . ?
C29 C28 C27 116.9(14) . . ?
C29 C28 C47 122.2(14) . . ?
C27 C28 C47 111.1(13) . . ?
C28 C29 C30 116.2(14) . . ?
C28 C29 C11 120.4(14) . . ?
C30 C29 C11 108.6(12) . . ?
C31 C30 C13 117.7(14) . . ?
C31 C30 C29 123.4(14) . . ?
C13 C30 C29 107.0(12) . . ?
C30 C31 C32 119.2(15) . . ?
C30 C31 C48 118.6(15) . . ?
C32 C31 C48 110.1(13) . . ?
C33 C32 C50 122.8(15) . . ?
C33 C32 C31 122.5(14) . . ?
C50 C32 C31 103.8(12) . . ?
C32 C33 C14 118.9(13) . . ?
C32 C33 C34 119.2(14) . . ?
C14 C33 C34 111.0(12) . . ?
C35 C34 C16 124.7(14) . . ?
C35 C34 C33 118.4(13) . . ?
C16 C34 C33 104.4(12) . . ?
C34 C35 C51 122.2(13) . . ?
C34 C35 C36 117.2(13) . . ?
C51 C35 C36 107.0(11) . . ?
C37 C36 C53 120.5(13) . . ?
C37 C36 C35 120.7(13) . . ?
C53 C36 C35 108.3(11) . . ?
C36 C37 C17 117.9(15) . . ?
C36 C37 C38 119.6(15) . . ?
C17 C37 C38 105.2(13) . . ?
C39 C38 C37 120.0(14) . . ?
C39 C38 C19 120.7(14) . . ?
C37 C38 C19 111.4(13) . . ?
C38 C39 C54 120.9(14) . . ?
C38 C39 C40 116.5(13) . . ?
C54 C39 C40 107.2(12) . . ?
C21 C40 C39 122.5(14) . . ?
C21 C40 C41 117.9(14) . . ?
C39 C40 C41 107.4(12) . . ?
C42 C41 C55 117.0(15) . . ?
C42 C41 C40 124.6(15) . . ?
C55 C41 C40 109.1(12) . . ?
C41 C42 C23 115.1(17) . . ?
C41 C42 C43 120.8(18) . . ?
C23 C42 C43 104.4(16) . . ?
C57 C43 C44 119.8(15) . . ?
C57 C43 C42 119.7(16) . . ?
C44 C43 C42 112.8(14) . . ?
C45 C44 C43 123.3(14) . . ?
C45 C44 C24 121.4(15) . . ?
C43 C44 C24 102.9(13) . . ?
C44 C45 C27 118.8(14) . . ?
C44 C45 C46 116.7(14) . . ?
C27 C45 C46 108.6(13) . . ?
C58 C46 C47 119.1(14) . . ?
C58 C46 C45 120.2(14) . . ?
C47 C46 C45 109.2(13) . . ?
C48 C47 C46 120.6(14) . . ?
C48 C47 C28 119.2(14) . . ?
C46 C47 C28 105.7(13) . . ?
C47 C48 C49 121.4(15) . . ?
C47 C48 C31 120.2(15) . . ?
C49 C48 C31 108.0(13) . . ?
C59 C49 C48 118.9(14) . . ?
C59 C49 C50 126.1(15) . . ?
C48 C49 C50 105.6(12) . . ?
C51 C50 C32 119.1(15) . . ?
C51 C50 C49 115.9(14) . . ?
C32 C50 C49 112.2(13) . . ?
C50 C51 C52 121.4(13) . . ?
C50 C51 C35 118.3(13) . . ?
C52 C51 C35 108.1(12) . . ?
C60 C52 C53 117.6(13) . . ?
C60 C52 C51 119.4(13) . . ?
C53 C52 C51 109.0(12) . . ?
C54 C53 C52 121.1(13) . . ?
C54 C53 C36 119.3(13) . . ?
C52 C53 C36 107.6(11) . . ?
C53 C54 C39 118.9(13) . . ?
C53 C54 C55 120.5(14) . . ?
C39 C54 C55 109.8(12) . . ?
C56 C55 C41 123.6(14) . . ?
C56 C55 C54 116.3(14) . . ?
C41 C55 C54 106.4(12) . . ?
C55 C56 C60 122.4(14) . . ?
C55 C56 C57 116.3(14) . . ?
C60 C56 C57 108.8(12) . . ?
C43 C57 C58 117.2(15) . . ?
C43 C57 C56 121.3(14) . . ?
C58 C57 C56 106.7(13) . . ?
C46 C58 C59 120.3(14) . . ?
C46 C58 C57 122.6(15) . . ?
C59 C58 C57 108.1(13) . . ?
C49 C59 C58 119.2(14) . . ?
C49 C59 C60 115.4(14) . . ?
C58 C59 C60 107.6(12) . . ?
C52 C60 C56 121.9(14) . . ?
C52 C60 C59 121.5(14) . . ?
C56 C60 C59 108.3(12) . . ?
C109 C101 C102 132(2) . . ?
C109 C101 C105 119(2) . . ?
C102 C101 C105 98.9(17) . . ?
C112 C102 C103 111(2) . . ?
C112 C102 C101 110(2) . . ?
C103 C102 C101 116.8(19) . . ?
C115 C103 C102 126(2) . . ?
C115 C103 C104 123(2) . . ?
C102 C103 C104 101.6(18) . . ?
C118 C104 C105 122(2) . . ?
C118 C104 C103 119(2) . . ?
C105 C104 C103 108.3(19) . . ?
C106 C105 C104 112(2) . . ?
C106 C105 C101 121(2) . . ?
C104 C105 C101 113(2) . . ?
C105 C106 C107 119(2) . . ?
C105 C106 C120 127(2) . . ?
C107 C106 C120 103.5(17) . . ?
C108 C107 C106 124(2) . . ?
C108 C107 C122 115(2) . . ?
C106 C107 C122 109.4(16) . . ?
C107 C108 C125 131(3) . . ?
C107 C108 C109 115(2) . . ?
C125 C108 C109 104.5(18) . . ?
C101 C109 C110 115(2) . . ?
C101 C109 C108 122(2) . . ?
C110 C109 C108 110.3(19) . . ?
C111 C110 C126 129(2) . . ?
C111 C110 C109 114.9(19) . . ?
C126 C110 C109 106.9(18) . . ?
C110 C111 C112 125(2) . . ?
C110 C111 C129 106(2) . . ?
C112 C111 C129 109(2) . . ?
C102 C112 C113 124(2) . . ?
C102 C112 C111 121.2(19) . . ?
C113 C112 C111 107.4(18) . . ?
C114 C113 C130 116(2) . . ?
C114 C113 C112 124(2) . . ?
C130 C113 C112 108.1(18) . . ?
C113 C114 C133 124(2) . . ?
C113 C114 C115 113(2) . . ?
C133 C114 C115 112.6(19) . . ?
C103 C115 C114 121(2) . . ?
C103 C115 C116 117(2) . . ?
C114 C115 C116 106.2(19) . . ?
C117 C116 C115 121(2) . . ?
C117 C116 C134 126(2) . . ?
C115 C116 C134 105.7(18) . . ?
C116 C117 C118 120(2) . . ?
C116 C117 C137 115(2) . . ?
C118 C117 C137 109.7(19) . . ?
C104 C118 C117 120(2) . . ?
C104 C118 C119 124(2) . . ?
C117 C118 C119 103.6(19) . . ?
C120 C119 C138 120(2) . . ?
C120 C119 C118 115(2) . . ?
C138 C119 C118 113(2) . . ?
C119 C120 C106 119(2) . . ?
C119 C120 C121 116(2) . . ?
C106 C120 C121 114.6(19) . . ?
C140 C121 C122 115(2) . . ?
C140 C121 C120 124(2) . . ?
C122 C121 C120 102.4(19) . . ?
C123 C122 C121 123(2) . . ?
C123 C122 C107 114.7(19) . . ?
C121 C122 C107 110.2(17) . . ?
C122 C123 C124 128(2) . . ?
C122 C123 C142 121(2) . . ?
C124 C123 C142 101.4(17) . . ?
C125 C124 C123 118(2) . . ?
C125 C124 C144 114(2) . . ?
C123 C124 C144 114(2) . . ?
C124 C125 C108 113(2) . . ?
C124 C125 C126 124(2) . . ?
C108 C125 C126 111.1(19) . . ?
C127 C126 C110 123(3) . . ?
C127 C126 C125 117(2) . . ?
C110 C126 C125 106.8(18) . . ?
C126 C127 C145 124(2) . . ?
C126 C127 C128 110(2) . . ?
C145 C127 C128 118(2) . . ?
C129 C128 C147 121(3) . . ?
C129 C128 C127 124(3) . . ?
C147 C128 C127 101(2) . . ?
C128 C129 C111 128(3) . . ?
C128 C129 C130 120(3) . . ?
C111 C129 C130 106(2) . . ?
C131 C130 C113 125(2) . . ?
C131 C130 C129 116(2) . . ?
C113 C130 C129 109(2) . . ?
C130 C131 C132 116(2) . . ?
C130 C131 C148 124(2) . . ?
C132 C131 C148 100.9(18) . . ?
C133 C132 C131 122(2) . . ?
C133 C132 C150 118.3(19) . . ?
C131 C132 C150 108.4(18) . . ?
C132 C133 C114 117(2) . . ?
C132 C133 C134 129(2) . . ?
C114 C133 C134 102.9(18) . . ?
C135 C134 C133 112(2) . . ?
C135 C134 C116 118(2) . . ?
C133 C134 C116 111.8(18) . . ?
C134 C135 C151 120(2) . . ?
C134 C135 C136 118(2) . . ?
C151 C135 C136 112.0(19) . . ?
C137 C136 C153 116(2) . . ?
C137 C136 C135 123(2) . . ?
C153 C136 C135 109.8(19) . . ?
C136 C137 C138 122(2) . . ?
C136 C137 C117 121(2) . . ?
C138 C137 C117 109(2) . . ?
C139 C138 C119 125(2) . . ?
C139 C138 C137 119(2) . . ?
C119 C138 C137 105(2) . . ?
C138 C139 C154 121(2) . . ?
C138 C139 C140 116(2) . . ?
C154 C139 C140 108(2) . . ?
C121 C140 C139 119(2) . . ?
C121 C140 C141 122(2) . . ?
C139 C140 C141 109.0(18) . . ?
C142 C141 C140 122(2) . . ?
C142 C141 C155 124(2) . . ?
C140 C141 C155 106.9(17) . . ?
C141 C142 C143 117(2) . . ?
C141 C142 C123 116(2) . . ?
C143 C142 C123 112.1(18) . . ?
C157 C143 C142 120(2) . . ?
C157 C143 C144 121(2) . . ?
C142 C143 C144 107.6(19) . . ?
C145 C144 C143 115(2) . . ?
C145 C144 C124 127(2) . . ?
C143 C144 C124 104(2) . . ?
C144 C145 C127 114(2) . . ?
C144 C145 C146 127(3) . . ?
C127 C145 C146 100(2) . . ?
C158 C146 C145 114(3) . . ?
C158 C146 C147 123(2) . . ?
C145 C146 C147 112(2) . . ?
C148 C147 C128 119(2) . . ?
C148 C147 C146 119(2) . . ?
C128 C147 C146 109(2) . . ?
C147 C148 C131 118(2) . . ?
C147 C148 C149 114(2) . . ?
C131 C148 C149 119(2) . . ?
C159 C149 C150 121(2) . . ?
C159 C149 C148 130(2) . . ?
C150 C149 C148 96.6(19) . . ?
C151 C150 C149 120(2) . . ?
C151 C150 C132 112(2) . . ?
C149 C150 C132 114.9(19) . . ?
C150 C151 C135 128(2) . . ?
C150 C151 C152 121(2) . . ?
C135 C151 C152 99.5(17) . . ?
C160 C152 C153 117(2) . . ?
C160 C152 C151 116(2) . . ?
C153 C152 C151 117.1(19) . . ?
C154 C153 C136 124(2) . . ?
C154 C153 C152 120(2) . . ?
C136 C153 C152 101.4(19) . . ?
C153 C154 C139 117(2) . . ?
C153 C154 C155 122(2) . . ?
C139 C154 C155 108(2) . . ?
C156 C155 C154 120(2) . . ?
C156 C155 C141 119(2) . . ?
C154 C155 C141 108.1(19) . . ?
C155 C156 C157 117(2) . . ?
C155 C156 C160 117(2) . . ?
C157 C156 C160 116(2) . . ?
C143 C157 C158 120(2) . . ?
C143 C157 C156 123(2) . . ?
C158 C157 C156 103.3(19) . . ?
C146 C158 C159 121(2) . . ?
C146 C158 C157 123(2) . . ?
C159 C158 C157 107.1(19) . . ?
C149 C159 C158 112(2) . . ?
C149 C159 C160 118(2) . . ?
C158 C159 C160 114(2) . . ?
C152 C160 C159 124(2) . . ?
C152 C160 C156 124(2) . . ?
C159 C160 C156 98.6(19) . . ?
C209 C201 C205 125.4(7) . . ?
C209 C201 C202 122.1(6) . . ?
C205 C201 C202 109.8(6) . . ?
C212 C202 C201 126.1(6) . . ?
C212 C202 C203 124.8(6) . . ?
C201 C202 C203 106.0(6) . . ?
C215 C203 C204 124.5(6) . . ?
C215 C203 C202 123.4(6) . . ?
C204 C203 C202 109.5(6) . . ?
C218 C204 C203 125.6(6) . . ?
C218 C204 C205 124.2(6) . . ?
C203 C204 C205 106.6(6) . . ?
C206 C205 C201 124.0(7) . . ?
C206 C205 C204 125.4(6) . . ?
C201 C205 C204 108.1(6) . . ?
C205 C206 C207 112.7(6) . . ?
C205 C206 C220 112.7(6) . . ?
C207 C206 C220 133.6(7) . . ?
C208 C207 C206 125.5(7) . . ?
C207 C208 C209 118.7(6) . . ?
C207 C208 C225 120.5(6) . . ?
C209 C208 C225 120.8(6) . . ?
C201 C209 C210 112.4(6) . . ?
C201 C209 C208 112.9(6) . . ?
C210 C209 C208 134.3(6) . . ?
C211 C210 C209 127.1(6) . . ?
C210 C211 C212 116.8(6) . . ?
C210 C211 C229 122.1(6) . . ?
C212 C211 C229 121.0(6) . . ?
C202 C212 C211 114.7(6) . . ?
C202 C212 C213 111.3(6) . . ?
C211 C212 C213 133.7(6) . . ?
C214 C213 C212 124.4(6) . . ?
C213 C214 C215 119.7(6) . . ?
C213 C214 C233 118.4(6) . . ?
C215 C214 C233 121.9(6) . . ?
C203 C215 C214 115.2(6) . . ?
C203 C215 C216 110.8(6) . . ?
C214 C215 C216 133.6(6) . . ?
C217 C216 C215 126.0(6) . . ?
C216 C217 C218 118.9(6) . . ?
C216 C217 C237 121.1(6) . . ?
C218 C217 C237 119.9(6) . . ?
C204 C218 C219 111.8(6) . . ?
C204 C218 C217 113.2(6) . . ?
C219 C218 C217 134.7(6) . . ?
C220 C219 C218 125.1(7) . . ?
C219 C220 C206 120.0(6) . . ?
C219 C220 C221 118.7(6) . . ?
C206 C220 C221 121.3(6) . . ?
C224 C221 C223 109.5(6) . . ?
C224 C221 C220 114.5(6) . . ?
C223 C221 C220 109.1(6) . . ?
C224 C221 C222 107.1(6) . . ?
C223 C221 C222 108.7(6) . . ?
C220 C221 C222 107.9(6) . . ?
C226 C225 C227 106.9(5) . . ?
C226 C225 C228 108.2(6) . . ?
C227 C225 C228 109.6(6) . . ?
C226 C225 C208 114.2(6) . . ?
C227 C225 C208 108.0(6) . . ?
C228 C225 C208 109.8(5) . . ?
C211 C229 C232 110.9(5) . . ?
C211 C229 C230 112.0(6) . . ?
C232 C229 C230 107.6(6) . . ?
C211 C229 C231 107.0(6) . . ?
C232 C229 C231 111.0(6) . . ?
C230 C229 C231 108.4(6) . . ?
C236 C233 C234 106.3(6) . . ?
C236 C233 C214 113.6(6) . . ?
C234 C233 C214 107.9(5) . . ?
C236 C233 C235 107.8(6) . . ?
C234 C233 C235 109.9(6) . . ?
C214 C233 C235 111.2(5) . . ?
C239 C237 C240 110.5(6) . . ?
C239 C237 C238 106.0(6) . . ?
C240 C237 C238 107.3(6) . . ?
C239 C237 C217 111.4(6) . . ?
C240 C237 C217 108.8(5) . . ?
C238 C237 C217 112.8(6) . . ?
C308 C307 C312 120(2) . . ?
C308 C307 Cl4 122.1(13) . . ?
C312 C307 Cl4 116.9(14) . . ?
C307 C308 C309 124(2) . . ?
C307 C308 Cl3 118.9(14) . . ?
C309 C308 Cl3 117.0(13) . . ?
C308 C309 C310 115.6(19) . . ?
C311 C310 C309 120.9(19) . . ?
C310 C311 C312 122.3(18) . . ?
C307 C312 C311 116.4(18) . . ?
C318 C313 C314 115(2) . . ?
C318 C313 Cl5 124.7(15) . . ?
C314 C313 Cl5 120.0(15) . . ?
C315 C314 C313 119(2) . . ?
C315 C314 Cl6 119.3(14) . . ?
C313 C314 Cl6 122.1(16) . . ?
C314 C315 C316 125(2) . . ?
C317 C316 C315 117(2) . . ?
C316 C317 C318 117(2) . . ?
C313 C318 C317 126(2) . . ?
C306 C301 C302 122(3) . . ?
C306 C301 Cl1 122.7(19) . . ?
C302 C301 Cl1 115.2(19) . . ?
C301 C302 C303 118(2) . . ?
C301 C302 Cl2 123.0(19) . . ?
C303 C302 Cl2 118.8(19) . . ?
C304 C303 C302 114(2) . . ?
C305 C304 C303 128(2) . . ?
C304 C305 C306 116.9(19) . . ?
C301 C306 C305 120(2) . . ?

_diffrn_measured_fraction_theta_max 0.917
_diffrn_reflns_theta_full        67.49
_diffrn_measured_fraction_theta_full 0.917
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.092

_iucr_refine_instructions_details 
;
TITL _TH2-71D
CELL 1.54178 21.97520 15.26370 22.99990 90.000 117.783 90.000
ZERR 4 0.00620 0.00360 0.00650 0.000 0.005 0.000
LATT 1
SYMM .50-X, .50+Y, .50-Z
SFAC C H CL
UNIT 436 224 12
SHEL 17.673104 0.834405
L.S. 5
FMAP 2
PLAN -25
TEMP -173.0
ACTA
SIZE 0.170 0.280 0.200
DFIX 1.39 0.0100 C307 C308
DFIX 1.39 0.0100 C308 C309
DFIX 1.39 0.0100 C309 C310
DFIX 1.39 0.0100 C310 C311
DFIX 1.39 0.0100 C311 C312
DFIX 1.39 0.0100 C307 C312
DFIX 1.39 0.0100 C313 C314
DFIX 1.39 0.0100 C314 C315
DFIX 1.39 0.0100 C315 C316
DFIX 1.39 0.0100 C316 C317
DFIX 1.39 0.0100 C317 C318
DFIX 1.39 0.0100 C313 C318
SIMU 0.01 0.05 1.6 C307 C308
SIMU 0.01 0.05 1.6 C308 C309
SIMU 0.01 0.05 1.6 C309 C310
SIMU 0.01 0.05 1.6 C310 C311
SIMU 0.01 0.05 1.6 C311 C312
SIMU 0.01 0.05 1.6 C307 C312
SIMU 0.01 0.05 1.6 C313 C314
SIMU 0.01 0.05 1.6 C314 C315
SIMU 0.01 0.05 1.6 C315 C316
SIMU 0.01 0.05 1.6 C316 C317
SIMU 0.01 0.05 1.6 C317 C318
SIMU 0.01 0.05 1.6 C313 C318
SADI 0.02 C1 C2 C1 C5 C2 C3 C3 C4 C4 C5 =
C6 C20 C6 C7 C7 C22 C8 C9 C8 C25 C9 C10 =
C10 C26 C11 C12 C11 C29 C12 C13 C13 C30 =
C14 C15 C14 C33 C15 C16 C16 C34 C17 C37 =
C17 C18 C18 C19 C19 C38 C20 C21 C21 C22 =
C23 C24 C23 C42 C24 C44 C25 C26 C27 C45 =
C27 C28 C28 C47 C29 C30 C31 C48 C31 C32 =
C32 C50 C33 C34 C35 C36 C35 C51 C36 C53 =
C37 C38 C39 C54 C39 C40 C40 C41 C41 C55 =
C42 C43 C43 C44 C45 C46 C46 C47 C48 C49 =
C49 C50 C51 C52 C52 C53 C54 C55 C56 C60 =
C56 C57 C57 C58 C58 C59 C59 C60
SADI 0.02 C1 C9 C2 C12 C3 C15 C4 C18 =
C5 C6 C7 C8 C10 C11 C13 C14 C16 C17 =
C19 C20 C21 C40 C22 C23 C24 C25 C26 C27 =
C28 C29 C30 C31 C32 C33 C34 C35 C36 C37 =
C38 C39 C41 C42 C43 C57 C44 C45 C46 C58 =
C47 C48 C49 C59 C50 C51 C52 C60 C53 C54 =
C55 C56
SADI 0.02 C101 C102 C101 C105 C102 C103 =
C103 C104 C104 C105 C106 C120 C106 C107 =
C107 C122 C108 C109 C108 C125 C109 C110 =
C110 C126 C111 C112 C111 C129 C112 C113 =
C113 C130 C114 C115 C114 C133 C115 C116 =
C116 C134 C117 C137 C117 C118 C118 C119 =
C119 C138 C120 C121 C121 C122 C123 C124 =
C123 C142 C124 C144 C125 C126 C127 C145 =
C127 C128 C128 C147 C129 C130 C131 C148 =
C131 C132 C132 C150 C133 C134 C135 C136 =
C135 C151 C136 C153 C137 C138 C139 C154 =
C139 C140 C140 C141 C141 C155 C142 C143 =
C143 C144 C145 C146 C146 C147 C148 C149 =
C149 C150 C151 C152 C152 C153 C154 C155 =
C156 C160 C156 C157 C157 C158 C158 C159 =
C159 C160
SADI 0.02 C101 C109 C102 C112 C103 C115 =
C104 C118 C105 C106 C107 C108 C110 C111 =
C113 C114 C116 C117 C119 C120 C121 C140 =
C122 C123 C124 C125 C126 C127 C128 C129 =
C130 C131 C132 C133 C134 C135 C136 C137 =
C138 C139 C141 C142 C143 C157 C144 C145 =
C146 C158 C147 C148 C149 C159 C150 C151 =
C152 C160 C153 C154 C155 C156
SIMU 0.01 0.05 1.6 C1 C2
SIMU 0.01 0.05 1.6 C1 C9
SIMU 0.01 0.05 1.6 C1 C5
SIMU 0.01 0.05 1.6 C2 C12
SIMU 0.01 0.05 1.6 C2 C3
SIMU 0.01 0.05 1.6 C3 C15
SIMU 0.01 0.05 1.6 C3 C4
SIMU 0.01 0.05 1.6 C4 C18
SIMU 0.01 0.05 1.6 C4 C5
SIMU 0.01 0.05 1.6 C5 C6
SIMU 0.01 0.05 1.6 C6 C20
SIMU 0.01 0.05 1.6 C6 C7
SIMU 0.01 0.05 1.6 C7 C8
SIMU 0.01 0.05 1.6 C7 C22
SIMU 0.01 0.05 1.6 C8 C9
SIMU 0.01 0.05 1.6 C8 C25
SIMU 0.01 0.05 1.6 C9 C10
SIMU 0.01 0.05 1.6 C10 C11
SIMU 0.01 0.05 1.6 C10 C26
SIMU 0.01 0.05 1.6 C11 C12
SIMU 0.01 0.05 1.6 C11 C29
SIMU 0.01 0.05 1.6 C12 C13
SIMU 0.01 0.05 1.6 C13 C14
SIMU 0.01 0.05 1.6 C13 C30
SIMU 0.01 0.05 1.6 C14 C15
SIMU 0.01 0.05 1.6 C14 C33
SIMU 0.01 0.05 1.6 C15 C16
SIMU 0.01 0.05 1.6 C16 C17
SIMU 0.01 0.05 1.6 C16 C34
SIMU 0.01 0.05 1.6 C17 C37
SIMU 0.01 0.05 1.6 C17 C18
SIMU 0.01 0.05 1.6 C18 C19
SIMU 0.01 0.05 1.6 C19 C20
SIMU 0.01 0.05 1.6 C19 C38
SIMU 0.01 0.05 1.6 C20 C21
SIMU 0.01 0.05 1.6 C21 C40
SIMU 0.01 0.05 1.6 C21 C22
SIMU 0.01 0.05 1.6 C22 C23
SIMU 0.01 0.05 1.6 C23 C24
SIMU 0.01 0.05 1.6 C23 C42
SIMU 0.01 0.05 1.6 C24 C25
SIMU 0.01 0.05 1.6 C24 C44
SIMU 0.01 0.05 1.6 C25 C26
SIMU 0.01 0.05 1.6 C26 C27
SIMU 0.01 0.05 1.6 C27 C45
SIMU 0.01 0.05 1.6 C27 C28
SIMU 0.01 0.05 1.6 C28 C29
SIMU 0.01 0.05 1.6 C28 C47
SIMU 0.01 0.05 1.6 C29 C30
SIMU 0.01 0.05 1.6 C30 C31
SIMU 0.01 0.05 1.6 C31 C48
SIMU 0.01 0.05 1.6 C31 C32
SIMU 0.01 0.05 1.6 C32 C33
SIMU 0.01 0.05 1.6 C32 C50
SIMU 0.01 0.05 1.6 C33 C34
SIMU 0.01 0.05 1.6 C34 C35
SIMU 0.01 0.05 1.6 C35 C36
SIMU 0.01 0.05 1.6 C35 C51
SIMU 0.01 0.05 1.6 C36 C37
SIMU 0.01 0.05 1.6 C36 C53
SIMU 0.01 0.05 1.6 C37 C38
SIMU 0.01 0.05 1.6 C38 C39
SIMU 0.01 0.05 1.6 C39 C54
SIMU 0.01 0.05 1.6 C39 C40
SIMU 0.01 0.05 1.6 C40 C41
SIMU 0.01 0.05 1.6 C41 C42
SIMU 0.01 0.05 1.6 C41 C55
SIMU 0.01 0.05 1.6 C42 C43
SIMU 0.01 0.05 1.6 C43 C57
SIMU 0.01 0.05 1.6 C43 C44
SIMU 0.01 0.05 1.6 C44 C45
SIMU 0.01 0.05 1.6 C45 C46
SIMU 0.01 0.05 1.6 C46 C58
SIMU 0.01 0.05 1.6 C46 C47
SIMU 0.01 0.05 1.6 C47 C48
SIMU 0.01 0.05 1.6 C48 C49
SIMU 0.01 0.05 1.6 C49 C59
SIMU 0.01 0.05 1.6 C49 C50
SIMU 0.01 0.05 1.6 C50 C51
SIMU 0.01 0.05 1.6 C51 C52
SIMU 0.01 0.05 1.6 C52 C60
SIMU 0.01 0.05 1.6 C52 C53
SIMU 0.01 0.05 1.6 C53 C54
SIMU 0.01 0.05 1.6 C54 C55
SIMU 0.01 0.05 1.6 C55 C56
SIMU 0.01 0.05 1.6 C56 C60
SIMU 0.01 0.05 1.6 C56 C57
SIMU 0.01 0.05 1.6 C57 C58
SIMU 0.01 0.05 1.6 C58 C59
SIMU 0.01 0.05 1.6 C59 C60
SIMU 0.01 0.05 1.6 C101 C102
SIMU 0.01 0.05 1.6 C101 C109
SIMU 0.01 0.05 1.6 C101 C105
SIMU 0.01 0.05 1.6 C102 C112
SIMU 0.01 0.05 1.6 C102 C103
SIMU 0.01 0.05 1.6 C103 C115
SIMU 0.01 0.05 1.6 C103 C104
SIMU 0.01 0.05 1.6 C104 C118
SIMU 0.01 0.05 1.6 C104 C105
SIMU 0.01 0.05 1.6 C105 C106
SIMU 0.01 0.05 1.6 C106 C120
SIMU 0.01 0.05 1.6 C106 C107
SIMU 0.01 0.05 1.6 C107 C108
SIMU 0.01 0.05 1.6 C107 C122
SIMU 0.01 0.05 1.6 C108 C109
SIMU 0.01 0.05 1.6 C108 C125
SIMU 0.01 0.05 1.6 C109 C110
SIMU 0.01 0.05 1.6 C110 C111
SIMU 0.01 0.05 1.6 C110 C126
SIMU 0.01 0.05 1.6 C111 C112
SIMU 0.01 0.05 1.6 C111 C129
SIMU 0.01 0.05 1.6 C112 C113
SIMU 0.01 0.05 1.6 C113 C114
SIMU 0.01 0.05 1.6 C113 C130
SIMU 0.01 0.05 1.6 C114 C115
SIMU 0.01 0.05 1.6 C114 C133
SIMU 0.01 0.05 1.6 C115 C116
SIMU 0.01 0.05 1.6 C116 C117
SIMU 0.01 0.05 1.6 C116 C134
SIMU 0.01 0.05 1.6 C117 C137
SIMU 0.01 0.05 1.6 C117 C118
SIMU 0.01 0.05 1.6 C118 C119
SIMU 0.01 0.05 1.6 C119 C120
SIMU 0.01 0.05 1.6 C119 C138
SIMU 0.01 0.05 1.6 C120 C121
SIMU 0.01 0.05 1.6 C121 C140
SIMU 0.01 0.05 1.6 C121 C122
SIMU 0.01 0.05 1.6 C122 C123
SIMU 0.01 0.05 1.6 C123 C124
SIMU 0.01 0.05 1.6 C123 C142
SIMU 0.01 0.05 1.6 C124 C125
SIMU 0.01 0.05 1.6 C124 C144
SIMU 0.01 0.05 1.6 C125 C126
SIMU 0.01 0.05 1.6 C126 C127
SIMU 0.01 0.05 1.6 C127 C145
SIMU 0.01 0.05 1.6 C127 C128
SIMU 0.01 0.05 1.6 C128 C129
SIMU 0.01 0.05 1.6 C128 C147
SIMU 0.01 0.05 1.6 C129 C130
SIMU 0.01 0.05 1.6 C130 C131
SIMU 0.01 0.05 1.6 C131 C148
SIMU 0.01 0.05 1.6 C131 C132
SIMU 0.01 0.05 1.6 C132 C133
SIMU 0.01 0.05 1.6 C132 C150
SIMU 0.01 0.05 1.6 C133 C134
SIMU 0.01 0.05 1.6 C134 C135
SIMU 0.01 0.05 1.6 C135 C136
SIMU 0.01 0.05 1.6 C135 C151
SIMU 0.01 0.05 1.6 C136 C137
SIMU 0.01 0.05 1.6 C136 C153
SIMU 0.01 0.05 1.6 C137 C138
SIMU 0.01 0.05 1.6 C138 C139
SIMU 0.01 0.05 1.6 C139 C154
SIMU 0.01 0.05 1.6 C139 C140
SIMU 0.01 0.05 1.6 C140 C141
SIMU 0.01 0.05 1.6 C141 C142
SIMU 0.01 0.05 1.6 C141 C155
SIMU 0.01 0.05 1.6 C142 C143
SIMU 0.01 0.05 1.6 C143 C157
SIMU 0.01 0.05 1.6 C143 C144
SIMU 0.01 0.05 1.6 C144 C145
SIMU 0.01 0.05 1.6 C145 C146
SIMU 0.01 0.05 1.6 C146 C158
SIMU 0.01 0.05 1.6 C146 C147
SIMU 0.01 0.05 1.6 C147 C148
SIMU 0.01 0.05 1.6 C148 C149
SIMU 0.01 0.05 1.6 C149 C159
SIMU 0.01 0.05 1.6 C149 C150
SIMU 0.01 0.05 1.6 C150 C151
SIMU 0.01 0.05 1.6 C151 C152
SIMU 0.01 0.05 1.6 C152 C160
SIMU 0.01 0.05 1.6 C152 C153
SIMU 0.01 0.05 1.6 C153 C154
SIMU 0.01 0.05 1.6 C154 C155
SIMU 0.01 0.05 1.6 C155 C156
SIMU 0.01 0.05 1.6 C156 C160
SIMU 0.01 0.05 1.6 C156 C157
SIMU 0.01 0.05 1.6 C157 C158
SIMU 0.01 0.05 1.6 C158 C159
SIMU 0.01 0.05 1.6 C159 C160
SIMU 0.01 0.05 1.5 C301 C302
SIMU 0.01 0.05 1.5 C302 C303
SIMU 0.01 0.05 1.5 C303 C304
SIMU 0.01 0.05 1.5 C304 C305
SIMU 0.01 0.05 1.5 C305 C306
SIMU 0.01 0.05 1.5 C301 C306
WGHT 0.131300 27.900799
BASF 0.47783
FVAR 0.09624 0.60166 0.51804
PART 1
C1 1 0.289073 0.554423 0.051976 21.00000 0.06360 0.04004 =
0.06731 0.02168 0.02535 -0.00401
C2 1 0.274397 0.486465 0.002753 21.00000 0.06715 0.05222 =
0.06315 0.01839 0.03076 -0.00115
C3 1 0.342403 0.452944 0.017969 21.00000 0.07762 0.05687 =
0.05405 0.00858 0.03948 0.00217
C4 1 0.398918 0.498326 0.074516 21.00000 0.05995 0.05353 =
0.06701 0.00999 0.04038 -0.01283
C5 1 0.364403 0.562717 0.095302 21.00000 0.06078 0.03088 =
0.06320 0.00764 0.03477 -0.01053
C6 1 0.389518 0.583482 0.160674 21.00000 0.06689 0.02400 =
0.07173 -0.00641 0.02740 -0.00640
C7 1 0.343073 0.593092 0.189810 21.00000 0.06780 0.02506 =
0.08090 -0.00693 0.02878 0.00318
C8 1 0.274900 0.585343 0.148433 21.00000 0.06133 0.02387 =
0.08708 0.00299 0.02818 0.01094
C9 1 0.244073 0.565682 0.077879 21.00000 0.05813 0.03757 =
0.07443 0.01902 0.03150 0.00728
C10 1 0.182621 0.510978 0.054582 21.00000 0.05811 0.04753 =
0.07539 0.01118 0.02636 0.01214
C11 1 0.174434 0.446008 0.010640 21.00000 0.06976 0.05458 =
0.07497 0.00911 0.02513 0.00835
C12 1 0.218450 0.432459 -0.019370 21.00000 0.07559 0.06207 =
0.06903 0.00730 0.02244 0.00435
C13 1 0.227661 0.337892 -0.023566 21.00000 0.07496 0.06179 =
0.05990 -0.00874 0.02653 -0.00164
C14 1 0.291002 0.310181 -0.011048 21.00000 0.08069 0.06273 =
0.05786 -0.01211 0.03795 0.00786
C15 1 0.350458 0.366837 0.011152 21.00000 0.08629 0.06600 =
0.05685 0.00104 0.04540 0.01000
C16 1 0.410656 0.318916 0.058854 21.00000 0.08351 0.06322 =
0.06570 -0.00324 0.04918 0.01778
C17 1 0.461535 0.358622 0.113902 21.00000 0.06482 0.06138 =
0.08734 0.00021 0.04821 0.00213
C18 1 0.454576 0.453919 0.120985 21.00000 0.05910 0.05117 =
0.08646 0.01118 0.03901 -0.01097
C19 1 0.478340 0.474430 0.190328 21.00000 0.05546 0.04745 =
0.08487 0.01318 0.02227 -0.01300
C20 1 0.450067 0.539008 0.211926 21.00000 0.06411 0.03943 =
0.07433 -0.00377 0.02091 -0.01653
C21 1 0.435665 0.518441 0.265832 21.00000 0.06983 0.04308 =
0.06453 -0.00662 0.01708 -0.01119
C22 1 0.369649 0.553355 0.255924 21.00000 0.07007 0.03304 =
0.07100 -0.01660 0.02969 -0.00135
C23 1 0.327082 0.506514 0.273483 21.00000 0.08185 0.06124 =
0.07103 -0.02214 0.03406 0.01639
C24 1 0.253124 0.500909 0.230142 21.00000 0.06747 0.06041 =
0.07539 -0.02502 0.04123 0.02309
C25 1 0.229913 0.540391 0.170503 21.00000 0.06549 0.03715 =
0.08395 -0.00282 0.03946 0.01974
C26 1 0.174305 0.496287 0.113678 21.00000 0.05606 0.04956 =
0.08689 0.00511 0.03836 0.01187
C27 1 0.151661 0.413741 0.117109 21.00000 0.05762 0.06164 =
0.09104 0.00385 0.04218 0.00067
C28 1 0.141130 0.341373 0.071594 21.00000 0.06796 0.06598 =
0.09321 -0.00016 0.02914 -0.00424
C29 1 0.149410 0.359433 0.018187 21.00000 0.06275 0.06917 =
0.07950 0.00010 0.02601 -0.00802
C30 1 0.183996 0.292201 -0.001069 21.00000 0.07440 0.05397 =
0.06486 -0.01372 0.02523 -0.01013
C31 1 0.207424 0.216877 0.031570 21.00000 0.08232 0.05265 =
0.06709 -0.02291 0.02863 -0.02084
C32 1 0.275107 0.184433 0.043666 21.00000 0.08455 0.03926 =
0.06229 -0.02571 0.02951 -0.00569
C33 1 0.315616 0.228402 0.024358 21.00000 0.08329 0.05333 =
0.05698 -0.02309 0.04029 0.00677
C34 1 0.390624 0.231951 0.068629 21.00000 0.08060 0.05881 =
0.06512 -0.01641 0.04625 0.01613
C35 1 0.415924 0.190452 0.127691 21.00000 0.06908 0.03540 =
0.06893 -0.00471 0.05013 0.01624
C36 1 0.469168 0.237617 0.186016 21.00000 0.06088 0.05091 =
0.07490 -0.00015 0.03803 0.01404
C37 1 0.493440 0.318168 0.179093 21.00000 0.05591 0.06106 =
0.08789 0.00072 0.03586 0.00349
C38 1 0.500483 0.389321 0.224849 21.00000 0.05592 0.06063 =
0.08517 0.00712 0.02098 0.00124
C39 1 0.493132 0.372159 0.279603 21.00000 0.06155 0.05678 =
0.05861 0.01636 0.01318 0.00702
C40 1 0.458447 0.440468 0.299450 21.00000 0.07117 0.05962 =
0.05449 -0.00313 0.00886 0.00042
C41 1 0.412936 0.394824 0.321456 21.00000 0.07942 0.07245 =
0.04325 0.00655 0.02522 0.01452
C42 1 0.350116 0.426076 0.312082 21.00000 0.08521 0.07850 =
0.06006 -0.00623 0.03800 0.01566
C43 1 0.288799 0.369176 0.284881 21.00000 0.08390 0.07992 =
0.06331 -0.00595 0.04633 0.01466
C44 1 0.226728 0.413953 0.235471 21.00000 0.06782 0.06935 =
0.06892 -0.01080 0.04956 0.01830
C45 1 0.176596 0.372542 0.181590 21.00000 0.06515 0.06428 =
0.08508 0.00013 0.04963 -0.00078
C46 1 0.186305 0.278234 0.175003 21.00000 0.06866 0.05940 =
0.08831 0.00312 0.04971 -0.01046
C47 1 0.162592 0.257652 0.106751 21.00000 0.06781 0.05577 =
0.09144 0.00039 0.03603 -0.02026
C48 1 0.196579 0.199458 0.088769 21.00000 0.07651 0.04213 =
0.07695 -0.00766 0.03611 -0.02613
C49 1 0.256437 0.153063 0.137251 21.00000 0.07872 0.02723 =
0.08204 -0.00640 0.03092 -0.01999
C50 1 0.301593 0.141339 0.107233 21.00000 0.08701 0.03380 =
0.07684 -0.01909 0.02784 -0.00158
C51 1 0.371050 0.144592 0.149485 21.00000 0.07768 0.02900 =
0.08301 -0.00310 0.03478 0.01264
C52 1 0.397292 0.161816 0.220200 21.00000 0.07218 0.03451 =
0.06984 0.01882 0.04007 0.01244
C53 1 0.456773 0.219632 0.242759 21.00000 0.06791 0.05308 =
0.07109 0.01399 0.01553 0.02280
C54 1 0.467530 0.286577 0.288496 21.00000 0.07066 0.06222 =
0.05452 0.01782 0.01272 0.01420
C55 1 0.418964 0.299302 0.315512 21.00000 0.08434 0.07183 =
0.05019 0.02013 0.01537 0.00930
C56 1 0.363524 0.242145 0.293155 21.00000 0.08454 0.06019 =
0.05406 0.02700 0.03430 -0.00484
C57 1 0.296169 0.280944 0.280196 21.00000 0.08951 0.06889 =
0.06518 0.01435 0.04512 -0.00050
C58 1 0.242981 0.235961 0.221638 21.00000 0.07402 0.05732 =
0.07681 0.01559 0.05416 -0.01385
C59 1 0.276878 0.166979 0.202293 21.00000 0.07333 0.03335 =
0.08065 0.01455 0.03992 -0.02043
C60 1 0.351830 0.176045 0.244286 21.00000 0.08268 0.04190 =
0.07292 0.02296 0.03271 0.00147
PART 2
C101 1 0.454571 0.376605 0.335657 -21.00000 0.07232 0.06970 =
0.07233 0.00660 0.02411 -0.00359
C102 1 0.505020 0.359895 0.312042 -21.00000 0.06661 0.07137 =
0.07868 0.00514 0.02501 -0.00320
C103 1 0.499890 0.276048 0.279640 -21.00000 0.06683 0.06869 =
0.08059 0.00999 0.02321 0.00901
C104 1 0.451414 0.227973 0.295777 -21.00000 0.07535 0.07000 =
0.07497 0.02154 0.02634 0.00870
C105 1 0.428058 0.287289 0.331066 -21.00000 0.07931 0.07260 =
0.07187 0.01527 0.02347 -0.00009
C106 1 0.361428 0.273314 0.316085 -21.00000 0.07613 0.06387 =
0.06604 0.01763 0.04178 -0.00356
C107 1 0.317668 0.348437 0.308691 -21.00000 0.07227 0.06051 =
0.06151 -0.00088 0.04452 -0.00015
C108 1 0.338005 0.433544 0.309844 -21.00000 0.07135 0.06375 =
0.06640 -0.00659 0.04158 -0.00504
C109 1 0.411310 0.445734 0.326562 -21.00000 0.07682 0.06324 =
0.06634 -0.00686 0.03088 -0.01394
C110 1 0.418653 0.519416 0.288354 -21.00000 0.06877 0.05414 =
0.07355 -0.01580 0.03033 -0.02284
C111 1 0.469681 0.508931 0.270279 -21.00000 0.05915 0.05828 =
0.07577 -0.01020 0.03015 -0.02429
C112 1 0.506164 0.427157 0.274449 -21.00000 0.05533 0.06764 =
0.07924 -0.00438 0.02427 -0.01622
C113 1 0.508795 0.416609 0.212474 -21.00000 0.04939 0.06233 =
0.08361 0.00467 0.04021 -0.01594
C114 1 0.503769 0.338903 0.182479 -21.00000 0.05469 0.06199 =
0.08658 -0.00487 0.04252 -0.00487
C115 1 0.502248 0.264147 0.221988 -21.00000 0.05801 0.06028 =
0.08605 -0.00036 0.03474 0.01085
C116 1 0.453925 0.200523 0.175300 -21.00000 0.06390 0.05491 =
0.08946 -0.00440 0.03845 0.01025
C117 1 0.411630 0.151918 0.191478 -21.00000 0.07157 0.04960 =
0.09247 0.00238 0.02850 0.00284
C118 1 0.409890 0.167896 0.253730 -21.00000 0.07199 0.05277 =
0.08365 0.02066 0.02994 0.00203
C119 1 0.336861 0.156846 0.236244 -21.00000 0.07453 0.05048 =
0.08487 0.02292 0.03482 -0.00678
C120 1 0.314074 0.209641 0.269110 -21.00000 0.07872 0.05853 =
0.07284 0.02013 0.04200 -0.00460
C121 1 0.242560 0.240313 0.232047 -21.00000 0.06578 0.06290 =
0.07399 0.00927 0.04529 -0.01189
C122 1 0.246502 0.329068 0.257747 -21.00000 0.06392 0.05980 =
0.06268 -0.00186 0.05094 -0.01046
C123 1 0.212325 0.398322 0.219625 -21.00000 0.04461 0.06570 =
0.06772 -0.00753 0.04628 -0.00386
C124 1 0.237168 0.488624 0.222607 -21.00000 0.05345 0.06108 =
0.07307 -0.01548 0.03709 0.00176
C125 1 0.302626 0.507502 0.266959 -21.00000 0.06050 0.06104 =
0.07080 -0.01517 0.04007 -0.00468
C126 1 0.350186 0.559125 0.251476 -21.00000 0.06683 0.04858 =
0.07277 -0.01562 0.03585 -0.01569
C127 1 0.325591 0.588368 0.188379 -21.00000 0.06713 0.04313 =
0.08205 -0.00666 0.02994 -0.00747
C128 1 0.379559 0.583780 0.167818 -21.00000 0.06479 0.04276 =
0.07673 0.00488 0.03935 -0.01903
C129 1 0.441133 0.543068 0.203215 -21.00000 0.05915 0.05356 =
0.07911 -0.00025 0.03339 -0.02421
C130 1 0.471438 0.489144 0.169623 -21.00000 0.05442 0.05703 =
0.08026 0.01160 0.03883 -0.02029
C131 1 0.434096 0.483540 0.103435 -21.00000 0.06718 0.06363 =
0.07423 0.01867 0.04298 -0.01442
C132 1 0.427858 0.396461 0.074692 -21.00000 0.06860 0.07004 =
0.07038 0.00622 0.05345 -0.01185
C133 1 0.461582 0.324789 0.112332 -21.00000 0.06180 0.06409 =
0.08342 -0.01094 0.05307 -0.00521
C134 1 0.435829 0.235242 0.109267 -21.00000 0.06720 0.06232 =
0.08790 -0.01218 0.04375 0.00405
C135 1 0.369648 0.226091 0.061597 -21.00000 0.07567 0.06587 =
0.08317 -0.01999 0.04415 0.00136
C136 1 0.323112 0.173143 0.076916 -21.00000 0.07064 0.05495 =
0.08489 -0.01670 0.04427 -0.00530
C137 1 0.341094 0.141309 0.138008 -21.00000 0.07269 0.04574 =
0.09630 -0.00841 0.02514 -0.00456
C138 1 0.293380 0.140820 0.166119 -21.00000 0.06971 0.04351 =
0.09156 0.00649 0.02838 -0.01967
C139 1 0.228749 0.173910 0.130167 -21.00000 0.06220 0.05730 =
0.08725 -0.00395 0.02631 -0.02049
C140 1 0.204478 0.232158 0.165643 -21.00000 0.05324 0.06360 =
0.08118 -0.00074 0.04003 -0.01538
C141 1 0.168531 0.306685 0.123360 -21.00000 0.04702 0.07334 =
0.08077 -0.00502 0.03194 -0.00700
C142 1 0.167894 0.387291 0.148343 -21.00000 0.04015 0.06919 =
0.07242 0.00383 0.03852 -0.00476
C143 1 0.171544 0.463120 0.110536 -21.00000 0.04591 0.06273 =
0.07566 0.00632 0.03169 0.00152
C144 1 0.215011 0.529880 0.157932 -21.00000 0.05234 0.05361 =
0.07589 0.00091 0.03096 0.00079
C145 1 0.254542 0.578428 0.137978 -21.00000 0.06270 0.05032 =
0.08454 0.00134 0.02664 -0.00154
C146 1 0.265108 0.563075 0.080454 -21.00000 0.07117 0.05652 =
0.08218 0.01704 0.02626 0.00145
C147 1 0.338330 0.569265 0.096839 -21.00000 0.07454 0.05137 =
0.07813 0.01977 0.03151 -0.01348
C148 1 0.363471 0.516136 0.065481 -21.00000 0.07773 0.05973 =
0.06816 0.02544 0.04208 -0.01176
C149 1 0.310722 0.458537 0.015042 -21.00000 0.07650 0.06862 =
0.05892 0.02023 0.04171 -0.01071
C150 1 0.356788 0.385156 0.022674 -21.00000 0.08016 0.07057 =
0.06285 0.00498 0.04767 -0.00600
C151 1 0.334061 0.300241 0.018453 -21.00000 0.08275 0.06730 =
0.07079 -0.01005 0.04127 -0.00574
C152 1 0.262655 0.281105 0.005495 -21.00000 0.07786 0.06917 =
0.06382 -0.01121 0.03397 -0.00789
C153 1 0.252722 0.205800 0.039864 -21.00000 0.07069 0.06397 =
0.07490 -0.02222 0.03343 -0.00802
C154 1 0.207462 0.211836 0.065044 -21.00000 0.06505 0.06771 =
0.08498 -0.01157 0.02659 -0.01837
C155 1 0.169046 0.292447 0.059781 -21.00000 0.05443 0.07463 =
0.08308 -0.00479 0.02786 -0.00691
C156 1 0.174721 0.362888 0.026032 -21.00000 0.06859 0.08070 =
0.07877 0.00215 0.01518 0.00246
C157 1 0.173672 0.450684 0.052806 -21.00000 0.06249 0.06966 =
0.07639 0.01234 0.01480 0.01060
C158 1 0.221953 0.501328 0.038378 -21.00000 0.07197 0.06482 =
0.07376 0.02087 0.01898 0.01140
C159 1 0.244165 0.443994 0.000745 -21.00000 0.08021 0.07360 =
0.06560 0.01320 0.02331 0.00009
C160 1 0.220592 0.352348 -0.004453 -21.00000 0.07503 0.07916 =
0.06855 0.00126 0.02180 -0.00190
PART 0
C201 1 0.429971 0.017477 0.034332 11.00000 0.03265 0.01632 =
0.03730 -0.00646 0.01382 -0.00172
C202 1 0.415629 0.073143 -0.019098 11.00000 0.03499 0.01756 =
0.03365 -0.00178 0.01434 0.00038
C203 1 0.474722 0.126280 0.000054 11.00000 0.03447 0.02284 =
0.02730 0.00168 0.01596 0.00491
C204 1 0.524212 0.103090 0.063509 11.00000 0.03657 0.02160 =
0.03629 -0.00426 0.01841 -0.00228
C205 1 0.495098 0.034589 0.084505 11.00000 0.04872 0.01461 =
0.03327 0.00248 0.02019 0.00375
C206 1 0.517829 0.008571 0.148104 11.00000 0.02555 0.02637 =
0.05950 0.00008 0.02046 0.00038
C207 1 0.469048 -0.045288 0.156283 11.00000 0.05794 0.01838 =
0.02725 0.00261 0.02105 0.00476
AFIX 43
H207 2 0.482630 -0.068908 0.198781 11.00000 -1.20000
AFIX 0
C208 1 0.403450 -0.065956 0.107265 11.00000 0.02857 0.02277 =
0.03618 0.00037 0.01371 0.00039
C209 1 0.379049 -0.026373 0.041046 11.00000 0.03045 0.02310 =
0.03683 -0.00079 0.01065 0.00319
C210 1 0.312045 -0.015729 -0.015820 11.00000 0.03456 0.02107 =
0.04083 -0.01013 0.01639 -0.00905
AFIX 43
H210 2 0.275631 -0.049984 -0.016488 11.00000 -1.20000
AFIX 0
C211 1 0.295474 0.038946 -0.069185 11.00000 0.02480 0.02533 =
0.03449 -0.00562 0.00739 -0.00419
C212 1 0.352142 0.092296 -0.068711 11.00000 0.03483 0.02201 =
0.02979 -0.00250 0.01248 -0.00188
C213 1 0.354414 0.169349 -0.107076 11.00000 0.03582 0.03017 =
0.02118 0.00803 0.00895 0.00331
AFIX 43
H213 2 0.313780 0.183748 -0.146028 11.00000 -1.20000
AFIX 0
C214 1 0.412112 0.221916 -0.089787 11.00000 0.03416 0.02288 =
0.03291 -0.00461 0.01568 -0.00673
C215 1 0.474593 0.203446 -0.030383 11.00000 0.03522 0.02522 =
0.02965 -0.00186 0.01654 -0.01141
C216 1 0.537926 0.254835 0.010073 11.00000 0.03340 0.02737 =
0.03127 0.00584 0.01471 -0.00940
AFIX 43
H216 2 0.545010 0.306368 -0.009147 11.00000 -1.20000
AFIX 0
C217 1 0.587649 0.234412 0.073352 11.00000 0.03696 0.01310 =
0.04410 -0.00740 0.01784 -0.00449
C218 1 0.578443 0.155091 0.105558 11.00000 0.04585 0.01815 =
0.03675 0.00578 0.01694 0.00490
C219 1 0.608968 0.123120 0.173062 11.00000 0.04312 0.02398 =
0.04129 -0.00339 0.01851 0.00283
AFIX 43
H219 2 0.649935 0.150767 0.204353 11.00000 -1.20000
AFIX 0
C220 1 0.582626 0.054928 0.195317 11.00000 0.03553 0.01996 =
0.03328 -0.00428 0.01368 0.00627
C221 1 0.622143 0.027520 0.268316 11.00000 0.04025 0.02218 =
0.03270 0.00348 0.01271 0.00067
C222 1 0.635544 -0.072298 0.270809 11.00000 0.05147 0.03239 =
0.04119 0.00055 0.01619 -0.00309
AFIX 137
H22A 2 0.659314 -0.085980 0.244934 11.00000 -1.50000
H22B 2 0.591612 -0.103714 0.252569 11.00000 -1.50000
H22C 2 0.664193 -0.090403 0.316503 11.00000 -1.50000
AFIX 0
C223 1 0.577056 0.046306 0.301837 11.00000 0.04729 0.02904 =
0.03008 0.00334 0.01100 -0.00046
AFIX 137
H22D 2 0.596672 0.016922 0.344637 11.00000 -1.50000
H22E 2 0.530402 0.024343 0.274146 11.00000 -1.50000
H22F 2 0.575396 0.109611 0.308066 11.00000 -1.50000
AFIX 0
C224 1 0.692204 0.072200 0.307009 11.00000 0.03589 0.04611 =
0.03913 0.00804 0.00559 -0.00653
AFIX 137
H22G 2 0.685441 0.135107 0.310319 11.00000 -1.50000
H22H 2 0.719905 0.063195 0.284253 11.00000 -1.50000
H22I 2 0.716053 0.046859 0.351191 11.00000 -1.50000
AFIX 0
C225 1 0.356292 -0.128547 0.121894 11.00000 0.03556 0.02346 =
0.03639 0.00246 0.00891 -0.00352
C226 1 0.391883 -0.172527 0.188772 11.00000 0.05175 0.02723 =
0.03797 -0.00091 0.02408 0.00044
AFIX 137
H22J 2 0.360720 -0.215443 0.192514 11.00000 -1.50000
H22K 2 0.404378 -0.128220 0.223309 11.00000 -1.50000
H22L 2 0.433514 -0.202295 0.193645 11.00000 -1.50000
AFIX 0
C227 1 0.331992 -0.201304 0.070713 11.00000 0.03742 0.02166 =
0.04646 0.00601 0.01953 -0.00062
AFIX 137
H22M 2 0.371946 -0.230482 0.071189 11.00000 -1.50000
H22N 2 0.303349 -0.176247 0.027090 11.00000 -1.50000
H22O 2 0.305041 -0.244012 0.080918 11.00000 -1.50000
AFIX 0
C228 1 0.293253 -0.077303 0.117366 11.00000 0.04392 0.02991 =
0.04329 0.00522 0.02307 0.00405
AFIX 137
H22P 2 0.259215 -0.118704 0.117465 11.00000 -1.50000
H22Q 2 0.272657 -0.043041 0.076644 11.00000 -1.50000
H22R 2 0.308069 -0.037797 0.155131 11.00000 -1.50000
AFIX 0
C229 1 0.222784 0.043488 -0.126801 11.00000 0.03117 0.02744 =
0.03544 -0.00083 -0.00026 0.00047
C230 1 0.173902 -0.022433 -0.119195 11.00000 0.03203 0.02684 =
0.06442 0.00864 0.01358 -0.00617
AFIX 137
H23A 2 0.191253 -0.082051 -0.117382 11.00000 -1.50000
H23B 2 0.127933 -0.017229 -0.156804 11.00000 -1.50000
H23C 2 0.171417 -0.009962 -0.078557 11.00000 -1.50000
AFIX 0
C231 1 0.228378 0.019743 -0.189264 11.00000 0.03970 0.03220 =
0.03998 0.00498 0.00609 0.00340
AFIX 137
H23D 2 0.256662 0.063553 -0.196632 11.00000 -1.50000
H23E 2 0.182329 0.018695 -0.227089 11.00000 -1.50000
H23F 2 0.249700 -0.038118 -0.183792 11.00000 -1.50000
AFIX 0
C232 1 0.192044 0.135109 -0.132467 11.00000 0.04119 0.03074 =
0.03936 -0.01014 0.00989 -0.00302
AFIX 137
H23G 2 0.187837 0.147992 -0.092750 11.00000 -1.50000
H23H 2 0.146474 0.137358 -0.170913 11.00000 -1.50000
H23I 2 0.222156 0.178586 -0.137362 11.00000 -1.50000
AFIX 0
C233 1 0.407067 0.298770 -0.135803 11.00000 0.03178 0.02657 =
0.03356 -0.00021 0.01020 -0.00235
C234 1 0.466793 0.289915 -0.152554 11.00000 0.03782 0.03653 =
0.03307 0.00301 0.00966 -0.00609
AFIX 137
H23J 2 0.462667 0.234247 -0.175332 11.00000 -1.50000
H23K 2 0.510577 0.291320 -0.111964 11.00000 -1.50000
H23L 2 0.465228 0.338531 -0.181051 11.00000 -1.50000
AFIX 0
C235 1 0.411289 0.388424 -0.102438 11.00000 0.04792 0.03341 =
0.03107 0.00919 0.00976 -0.00005
AFIX 137
H23M 2 0.416012 0.435304 -0.129172 11.00000 -1.50000
H23N 2 0.451226 0.388892 -0.058656 11.00000 -1.50000
H23O 2 0.369297 0.397743 -0.098395 11.00000 -1.50000
AFIX 0
C236 1 0.341001 0.297985 -0.201421 11.00000 0.04259 0.03607 =
0.03065 0.01112 -0.00180 0.00233
AFIX 137
H23P 2 0.345305 0.339800 -0.231632 11.00000 -1.50000
H23Q 2 0.301980 0.314590 -0.194180 11.00000 -1.50000
H23R 2 0.333420 0.239062 -0.220462 11.00000 -1.50000
AFIX 0
C237 1 0.652776 0.291450 0.109534 11.00000 0.03489 0.02330 =
0.04345 0.00157 0.01666 -0.00897
C238 1 0.656685 0.366222 0.066680 11.00000 0.03174 0.03830 =
0.04596 -0.00073 0.01021 -0.00719
AFIX 137
H23S 2 0.616595 0.404542 0.053337 11.00000 -1.50000
H23T 2 0.657149 0.341678 0.027516 11.00000 -1.50000
H23U 2 0.698805 0.400143 0.091850 11.00000 -1.50000
AFIX 0
C239 1 0.655048 0.335050 0.170207 11.00000 0.05275 0.02748 =
0.03266 -0.00816 0.00969 -0.01517
AFIX 137
H23V 2 0.652913 0.290044 0.199591 11.00000 -1.50000
H23W 2 0.615768 0.374818 0.156774 11.00000 -1.50000
H23$ 2 0.697922 0.368291 0.193228 11.00000 -1.50000
AFIX 0
C240 1 0.716239 0.233731 0.128718 11.00000 0.03425 0.03788 =
0.04206 0.00361 0.01047 -0.00439
AFIX 137
H24A 2 0.757866 0.268134 0.154748 11.00000 -1.50000
H24B 2 0.716972 0.212197 0.088908 11.00000 -1.50000
H24C 2 0.714519 0.183902 0.154781 11.00000 -1.50000
AFIX 0
PART 3
CL3 3 0.477864 0.748115 0.329864 31.00000 0.08887 0.08883 =
0.05747 0.01576 0.01515 0.03501
CL4 3 0.637824 0.781591 0.420282 31.00000 0.07926 0.10742 =
0.10492 0.03160 0.05192 0.01624
C307 1 0.594429 0.697647 0.437654 31.00000 0.07453 0.03767 =
0.07519 0.01163 0.03270 0.02570
C308 1 0.523681 0.686908 0.402169 31.00000 0.07419 0.03628 =
0.06729 0.01226 0.03002 0.02577
C309 1 0.487436 0.622680 0.415926 31.00000 0.07881 0.04906 =
0.07141 0.00829 0.02733 0.03135
AFIX 43
H309 2 0.439652 0.613191 0.388737 31.00000 -1.20000
AFIX 0
C310 1 0.525851 0.572983 0.472343 31.00000 0.08281 0.04855 =
0.07266 0.01194 0.02480 0.02491
AFIX 43
H310 2 0.503421 0.530357 0.485727 31.00000 -1.20000
AFIX 0
C311 1 0.596292 0.584972 0.509116 31.00000 0.08216 0.04421 =
0.06963 0.00764 0.03185 0.02551
AFIX 43
H311 2 0.621697 0.545897 0.544356 31.00000 -1.20000
AFIX 0
C312 1 0.631144 0.652387 0.496175 31.00000 0.08034 0.04762 =
0.07637 0.00691 0.03247 0.03375
AFIX 43
H312 2 0.677518 0.666564 0.525823 31.00000 -1.20000
AFIX 0
PART 4
CL5 3 0.603970 0.633856 0.541709 -31.00000 0.06369 0.10699 =
0.07458 0.03517 0.02615 0.02381
CL6 3 0.450746 0.631897 0.429251 -31.00000 0.06102 0.06625 =
0.07538 0.01178 0.02175 0.01304
C313 1 0.582877 0.687650 0.471035 -31.00000 0.05377 0.07147 =
0.05561 0.00424 0.01748 0.00475
C314 1 0.515683 0.685723 0.420968 -31.00000 0.05796 0.06286 =
0.05792 0.00591 0.01336 -0.00519
C315 1 0.500258 0.729231 0.362877 -31.00000 0.06368 0.06917 =
0.05694 -0.00094 0.01390 -0.00774
AFIX 43
H315 2 0.453594 0.729459 0.329843 -31.00000 -1.20000
AFIX 0
C316 1 0.547737 0.772613 0.349118 -31.00000 0.06321 0.07615 =
0.05502 0.00138 0.02242 -0.00861
AFIX 43
H316 2 0.534420 0.801033 0.308207 -31.00000 -1.20000
AFIX 0
C317 1 0.615379 0.772279 0.398057 -31.00000 0.06275 0.08212 =
0.06323 0.00550 0.02724 -0.00214
AFIX 43
H317 2 0.651643 0.793716 0.390458 -31.00000 -1.20000
AFIX 0
C318 1 0.627714 0.739004 0.458971 -31.00000 0.06078 0.08399 =
0.06382 0.00588 0.01820 -0.00197
AFIX 43
H318 2 0.670713 0.752770 0.495484 -31.00000 -1.20000
AFIX 0
PART 0
PART -1
CL1 3 -0.011418 0.478712 -0.107496 10.50000 0.05962 0.06460 =
0.05043 -0.00565 0.02495 -0.00083
CL2 3 -0.049444 0.347710 -0.024044 10.50000 0.06217 0.05710 =
0.07720 0.00669 0.02306 0.00029
C301 1 -0.005781 0.517442 -0.033101 10.50000 0.04507 0.05929 =
0.05856 -0.00250 0.01954 0.00138
C302 1 -0.022413 0.454477 0.003687 10.50000 0.05052 0.06060 =
0.05460 -0.00660 0.01864 0.00707
C303 1 -0.017279 0.481223 0.065757 10.50000 0.05229 0.06752 =
0.05451 -0.00599 0.02533 0.00079
AFIX 43
H303 2 -0.028205 0.443443 0.092389 10.50000 -1.20000
AFIX 0
C304 1 0.005008 0.566996 0.083581 10.50000 0.05485 0.06326 =
0.05787 -0.00036 0.02787 0.00331
AFIX 43
H304 2 0.010657 0.585225 0.125300 10.50000 -1.20000
AFIX 0
C305 1 0.018899 0.624582 0.050976 10.50000 0.05221 0.05387 =
0.05600 0.00942 0.02740 0.00285
AFIX 43
H305 2 0.031154 0.682840 0.066629 10.50000 -1.20000
AFIX 0
C306 1 0.015038 0.596632 -0.011110 10.50000 0.05275 0.05330 =
0.05842 0.00568 0.02284 -0.00015
AFIX 43
H306 2 0.027646 0.635921 -0.035705 10.50000 -1.20000
PART 0
HKLF 5

REM _TH2-71D
REM R1 = 0.1184 for 8228 Fo > 4sig(Fo) and 0.1648 for all 14175 data
REM 1675 parameters refined using 5610 restraints

END

WGHT 0.1314 27.8573
REM Highest difference peak 0.628, deepest hole -0.430, 1-sigma level 0.092
Q1 1 0.4904 0.6634 0.4933 11.00000 0.05 0.63
Q2 1 0.6501 0.7512 0.5650 11.00000 0.05 0.61
Q3 1 0.0825 0.3820 0.1393 11.00000 0.05 0.45
Q4 1 0.5474 0.7056 0.3226 11.00000 0.05 0.42
Q5 1 0.4175 0.6950 0.2482 11.00000 0.05 0.41
Q6 1 0.2103 -0.2035 -0.0076 11.00000 0.05 0.35
Q7 1 0.2276 -0.1320 0.0549 11.00000 0.05 0.35
Q8 1 0.4798 0.1251 0.1017 11.00000 0.05 0.34
Q9 1 0.1224 0.4434 0.1929 11.00000 0.05 0.34
Q10 1 0.5377 0.5363 0.4407 11.00000 0.05 0.33
Q11 1 0.4434 0.0238 0.2306 11.00000 0.05 0.33
Q12 1 0.1409 0.1193 0.0202 11.00000 0.05 0.33
Q13 1 0.6034 0.4593 0.2365 11.00000 0.05 0.32
Q14 1 0.0406 0.2909 -0.0088 11.00000 0.05 0.32
Q15 1 0.1282 -0.0175 -0.2182 11.00000 0.05 0.32
Q16 1 0.1286 0.5655 0.0404 11.00000 0.05 0.32
Q17 1 0.5833 0.8844 0.3573 11.00000 0.05 0.31
Q18 1 0.0303 0.4234 0.0470 11.00000 0.05 0.31
Q19 1 0.4503 0.1492 0.0296 11.00000 0.05 0.31
Q20 1 0.2747 0.5546 0.2130 11.00000 0.05 0.31
Q21 1 0.2904 0.5495 0.3124 11.00000 0.05 0.31
Q22 1 0.5695 0.1453 0.3988 11.00000 0.05 0.31
Q23 1 0.4717 0.3800 0.4059 11.00000 0.05 0.31
Q24 1 0.7910 0.3147 0.1689 11.00000 0.05 0.30
Q25 1 0.2097 -0.0542 -0.2682 11.00000 0.05 0.30
;