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#$Date: 2024-10-12 01:12:32 +0300 (Sat, 12 Oct 2024) $
#$Revision: 295438 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/28/1572863.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1572863
loop_
_publ_author_name
'Kumar, Rakesh'
'Chmielewski, Piotr J.'
'Lis, Tadeusz'
'Czarnecki, Mirosław'
'Stępień, Marcin'
_publ_section_title
;
 Pentacosacyclenes: Cruciform Molecular Nanocarbons Based on
 Cyclooctatetraene
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D4SC05938G
_journal_year                    2024
_chemical_formula_moiety         'C120 H104, 5(C60), 7.2(C7 H8)'
_chemical_formula_sum            'C470.4 H161.6'
_chemical_formula_weight         5812.39
_space_group_crystal_system      hexagonal
_space_group_IT_number           179
_space_group_name_Hall           'P 65 2 (0 0 1)'
_space_group_name_H-M_alt        'P 65 2 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2024-09-02 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   37.776(9)
_cell_length_b                   37.776(9)
_cell_length_c                   37.0120(12)
_cell_measurement_reflns_used    127027
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2.3
_cell_volume                     45741(15)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            394855
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         73.416
_diffrn_reflns_theta_min         1.802
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_description       block
_exptl_crystal_F_000             17904
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details
;
 Flack x determined using 9212 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.12(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.352
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1857
_refine_ls_number_reflns         30067
_refine_ls_number_restraints     1743
_refine_ls_restrained_S_all      3.428
_refine_ls_R_factor_all          0.1921
_refine_ls_R_factor_gt           0.1680
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4278
_refine_ls_wR_factor_ref         0.4423
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                23583
_reflns_number_total             30067
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05938g3.cif
_cod_data_source_block           rk302ba
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'direct methods' was
changed to 'direct'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        45741(22)
_cod_original_formula_sum        'C470.40 H161.60'
_cod_database_code               1572863
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.907
_shelx_estimated_absorpt_t_max   0.921
_oxdiff_exptl_absorpt_empirical_full_min 0.775
_oxdiff_exptl_absorpt_empirical_full_max 1.346
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+5/6'
'-y, x-y, z+2/3'
'-x, -y, z+1/2'
'-x+y, -x, z+1/3'
'y, -x+y, z+1/6'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'y, x, -z+2/3'
'-y, -x, -z+1/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+5/6'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.2155(2) 0.4973(3) 0.2818(2) 0.0376(18) Uani 1 1 d . . . . .
C2A C 0.2491(2) 0.4965(3) 0.2947(2) 0.0335(17) Uani 1 1 d . . . . .
C3A C 0.1787(2) 0.4675(2) 0.3025(2) 0.0328(17) Uani 1 1 d . . . . .
C4A C 0.1370(3) 0.4525(3) 0.3006(2) 0.0384(18) Uani 1 1 d . . . . .
H4A H 0.1264 0.4648 0.2849 0.046 Uiso 1 1 calc R U . . .
C5A C 0.1107(3) 0.4193(3) 0.3218(2) 0.0361(17) Uani 1 1 d . . . . .
H5A H 0.0822 0.4093 0.3196 0.043 Uiso 1 1 calc R U . . .
C6A C 0.1237(2) 0.3997(2) 0.3462(2) 0.0327(16) Uani 1 1 d . . . . .
C7A C 0.1854(2) 0.3963(3) 0.3689(2) 0.0333(17) Uani 1 1 d . . . . .
C8A C 0.2276(3) 0.4130(3) 0.3655(2) 0.0377(18) Uani 1 1 d . . . . .
H8A H 0.2401 0.4010 0.3792 0.045 Uiso 1 1 calc R U . . .
C9A C 0.2526(2) 0.4462(3) 0.3431(2) 0.0358(17) Uani 1 1 d . . . . .
H9A H 0.2811 0.4558 0.3414 0.043 Uiso 1 1 calc R U . . .
C10A C 0.2348(2) 0.4649(2) 0.3233(2) 0.0345(17) Uani 1 1 d . . . . .
C11A C 0.1923(3) 0.4492(3) 0.3270(2) 0.0342(17) Uani 1 1 d . . . . .
C12A C 0.1668(2) 0.4153(2) 0.3483(2) 0.0322(16) Uani 1 1 d . . . . .
C13A C 0.0967(2) 0.3629(2) 0.3676(2) 0.0332(17) Uani 1 1 d . . . . .
C14A C 0.0548(3) 0.3451(3) 0.3659(2) 0.0367(18) Uani 1 1 d . . . . .
H14A H 0.0432 0.3579 0.3520 0.044 Uiso 1 1 calc R U . . .
C15A C 0.0284(3) 0.3082(3) 0.3844(3) 0.042(2) Uani 1 1 d . . . . .
C16A C 0.0452(2) 0.2899(3) 0.4054(3) 0.041(2) Uani 1 1 d . . . . .
H16A H 0.0277 0.2655 0.4182 0.050 Uiso 1 1 calc R U . . .
C17A C 0.1042(3) 0.2875(3) 0.4280(3) 0.043(2) Uani 1 1 d . . . . .
H17A H 0.0860 0.2635 0.4410 0.052 Uiso 1 1 calc R U . . .
C18A C 0.1477(3) 0.3029(3) 0.4291(2) 0.0367(18) Uani 1 1 d . . . . .
C19A C 0.1730(3) 0.3385(3) 0.4099(2) 0.0363(18) Uani 1 1 d . . . . .
H19A H 0.2017 0.3487 0.4105 0.044 Uiso 1 1 calc R U . . .
C20A C 0.1582(2) 0.3600(2) 0.3898(2) 0.0332(17) Uani 1 1 d . . . . .
C21A C 0.1152(3) 0.3448(3) 0.3895(2) 0.0362(17) Uani 1 1 d . . . . .
C22A C 0.0892(3) 0.3077(3) 0.4079(2) 0.0387(18) Uani 1 1 d . . . . .
C23A C -0.0177(3) 0.2891(3) 0.3799(3) 0.050(2) Uani 1 1 d . . . . .
C24A C -0.0432(7) 0.2473(7) 0.3985(7) 0.059(5) Uiso 0.5 1 d . . P A 13
H24A H -0.0371 0.2500 0.4244 0.088 Uiso 0.5 1 calc R U P A 13
H24B H -0.0365 0.2276 0.3879 0.088 Uiso 0.5 1 calc R U P A 13
H24C H -0.0724 0.2376 0.3949 0.088 Uiso 0.5 1 calc R U P A 13
C25A C -0.0322(7) 0.3170(7) 0.3983(6) 0.055(5) Uiso 0.5 1 d . . P A 13
H25A H -0.0241 0.3209 0.4238 0.083 Uiso 0.5 1 calc R U P A 13
H25B H -0.0620 0.3040 0.3965 0.083 Uiso 0.5 1 calc R U P A 13
H25C H -0.0195 0.3436 0.3861 0.083 Uiso 0.5 1 calc R U P A 13
C26A C -0.0296(7) 0.2810(8) 0.3410(6) 0.060(5) Uiso 0.5 1 d . . P A 13
H26A H -0.0593 0.2688 0.3388 0.090 Uiso 0.5 1 calc R U P A 13
H26B H -0.0213 0.2621 0.3312 0.090 Uiso 0.5 1 calc R U P A 13
H26C H -0.0159 0.3067 0.3275 0.090 Uiso 0.5 1 calc R U P A 13
C24X C -0.0385(6) 0.2428(6) 0.3784(6) 0.049(4) Uiso 0.5 1 d . . P A 14
H247 H -0.0681 0.2313 0.3757 0.073 Uiso 0.5 1 calc R U P A 14
H248 H -0.0329 0.2325 0.4007 0.073 Uiso 0.5 1 calc R U P A 14
H249 H -0.0280 0.2346 0.3577 0.073 Uiso 0.5 1 calc R U P A 14
C25X C -0.0350(6) 0.3011(7) 0.4145(6) 0.053(5) Uiso 0.5 1 d . . P A 14
H257 H -0.0646 0.2891 0.4122 0.079 Uiso 0.5 1 calc R U P A 14
H258 H -0.0221 0.3309 0.4160 0.079 Uiso 0.5 1 calc R U P A 14
H259 H -0.0288 0.2906 0.4364 0.079 Uiso 0.5 1 calc R U P A 14
C26X C -0.0297(7) 0.3024(8) 0.3457(6) 0.061(5) Uiso 0.5 1 d . . P A 14
H267 H -0.0595 0.2894 0.3444 0.091 Uiso 0.5 1 calc R U P A 14
H268 H -0.0196 0.2944 0.3247 0.091 Uiso 0.5 1 calc R U P A 14
H269 H -0.0176 0.3322 0.3459 0.091 Uiso 0.5 1 calc R U P A 14
C27A C 0.1641(3) 0.2785(3) 0.4499(3) 0.046(2) Uani 1 1 d . . . . .
C28A C 0.1600(4) 0.2838(4) 0.4901(3) 0.060(3) Uani 1 1 d . . . . .
H28A H 0.1837 0.3092 0.4984 0.090 Uiso 1 1 calc R U . . .
H28B H 0.1586 0.2606 0.5033 0.090 Uiso 1 1 calc R U . . .
H28C H 0.1350 0.2849 0.4945 0.090 Uiso 1 1 calc R U . . .
C29A C 0.2080(3) 0.2931(4) 0.4406(4) 0.066(3) Uani 1 1 d . . . . .
H29A H 0.2101 0.2885 0.4149 0.099 Uiso 1 1 calc R U . . .
H29B H 0.2179 0.2780 0.4550 0.099 Uiso 1 1 calc R U . . .
H29C H 0.2245 0.3224 0.4460 0.099 Uiso 1 1 calc R U . . .
C30A C 0.1395(3) 0.2323(3) 0.4405(3) 0.056(2) Uani 1 1 d . . . . .
H30A H 0.1124 0.2201 0.4517 0.084 Uiso 1 1 calc R U . . .
H30B H 0.1540 0.2187 0.4497 0.084 Uiso 1 1 calc R U . . .
H30C H 0.1365 0.2290 0.4142 0.084 Uiso 1 1 calc R U . . .
C1B C 0.2274(2) 0.5193(3) 0.2165(2) 0.0353(17) Uani 1 1 d . . . . .
C2B C 0.2133(2) 0.5207(2) 0.2507(2) 0.0332(16) Uani 1 1 d . . . . .
C3B C 0.2149(2) 0.5405(2) 0.1914(2) 0.0335(17) Uani 1 1 d . . . . .
C4B C 0.2192(3) 0.5489(3) 0.1539(2) 0.0373(18) Uani 1 1 d . . . . .
H4B H 0.2342 0.5405 0.1390 0.045 Uiso 1 1 calc R U . . .
C5B C 0.2008(2) 0.5699(2) 0.1395(2) 0.0356(17) Uani 1 1 d . . . . .
H5B H 0.2033 0.5751 0.1143 0.043 Uiso 1 1 calc R U . . .
C6B C 0.1787(2) 0.5840(2) 0.1601(2) 0.0320(16) Uani 1 1 d . . . . .
C7B C 0.1522(2) 0.5869(2) 0.2218(2) 0.0323(16) Uani 1 1 d . . . . .
C8B C 0.1506(2) 0.5755(2) 0.2584(2) 0.0301(16) Uani 1 1 d . . . . .
H8B H 0.1354 0.5821 0.2748 0.036 Uiso 1 1 calc R U . . .
C9B C 0.1707(3) 0.5544(3) 0.2720(2) 0.0382(18) Uani 1 1 d . . . . .
H9B H 0.1698 0.5483 0.2970 0.046 Uiso 1 1 calc R U . . .
C10B C 0.1908(2) 0.5434(2) 0.2489(2) 0.0322(16) Uani 1 1 d . . . . .
C11B C 0.1930(2) 0.5552(2) 0.2116(2) 0.0342(17) Uani 1 1 d . . . . .
C12B C 0.1752(2) 0.5764(2) 0.1980(2) 0.0316(16) Uani 1 1 d . . . . .
C13B C 0.1563(2) 0.6037(2) 0.1444(2) 0.0355(17) Uani 1 1 d . . . . .
C14B C 0.1578(3) 0.6111(3) 0.1081(2) 0.045(2) Uani 1 1 d . . . . .
H14B H 0.1741 0.6047 0.0928 0.054 Uiso 1 1 calc R U . . .
C15B C 0.1346(3) 0.6285(3) 0.0928(3) 0.055(2) Uani 1 1 d . . . . .
C16B C 0.1110(3) 0.6351(3) 0.1145(3) 0.052(2) Uani 1 1 d . . . . .
H15B H 0.0948 0.6453 0.1043 0.062 Uiso 1 1 calc R U . . .
C17B C 0.0820(3) 0.6356(3) 0.1748(2) 0.049(2) Uani 1 1 d . . . . .
H17B H 0.0675 0.6475 0.1641 0.058 Uiso 1 1 calc R U . . .
C18B C 0.0769(3) 0.6262(3) 0.2115(2) 0.042(2) Uani 1 1 d . . . . .
C19B C 0.1018(3) 0.6110(3) 0.2260(2) 0.0411(19) Uani 1 1 d . . . . .
H19B H 0.0996 0.6052 0.2511 0.049 Uiso 1 1 calc R U . . .
C20B C 0.1287(3) 0.6041(2) 0.2061(2) 0.0353(17) Uani 1 1 d . . . . .
C21B C 0.1323(3) 0.6124(2) 0.1684(2) 0.0365(18) Uani 1 1 d . . . . .
C22B C 0.1084(3) 0.6280(3) 0.1527(2) 0.044(2) Uani 1 1 d . . . . .
C23B C 0.1337(4) 0.6313(4) 0.0506(3) 0.065(3) Uani 1 1 d . . . . .
C24B C 0.1779(5) 0.6515(5) 0.0351(3) 0.084(4) Uani 1 1 d . . . . .
H24D H 0.1917 0.6373 0.0447 0.126 Uiso 1 1 calc R U . . .
H24E H 0.1931 0.6803 0.0423 0.126 Uiso 1 1 calc R U . . .
H24F H 0.1768 0.6494 0.0087 0.126 Uiso 1 1 calc R U . . .
C25B C 0.1106(6) 0.6493(7) 0.0382(4) 0.118(7) Uani 1 1 d . . . . .
H25D H 0.1267 0.6789 0.0420 0.177 Uiso 1 1 d R U . . .
H25E H 0.0852 0.6380 0.0521 0.177 Uiso 1 1 d R U . . .
H25F H 0.1042 0.6435 0.0125 0.177 Uiso 1 1 d R U . . .
C26B C 0.1154(4) 0.5860(5) 0.0345(4) 0.086(4) Uani 1 1 d . . . . .
H26D H 0.1253 0.5709 0.0489 0.129 Uiso 1 1 calc R U . . .
H26E H 0.1242 0.5876 0.0094 0.129 Uiso 1 1 calc R U . . .
H26F H 0.0855 0.5718 0.0355 0.129 Uiso 1 1 calc R U . . .
C27B C 0.0461(3) 0.6303(3) 0.2348(3) 0.051(2) Uani 1 1 d . . . . .
C28B C 0.0123(4) 0.5848(4) 0.2469(3) 0.064(3) Uani 1 1 d . . . . .
H28D H 0.0259 0.5710 0.2578 0.096 Uiso 1 1 calc R U . . .
H28E H -0.0034 0.5693 0.2257 0.096 Uiso 1 1 calc R U . . .
H28F H -0.0062 0.5863 0.2646 0.096 Uiso 1 1 calc R U . . .
C29B C 0.0245(5) 0.6492(5) 0.2158(4) 0.087(4) Uani 1 1 d . . . . .
H29D H 0.0446 0.6766 0.2073 0.130 Uiso 1 1 calc R U . . .
H29E H 0.0054 0.6512 0.2325 0.130 Uiso 1 1 calc R U . . .
H29F H 0.0093 0.6322 0.1951 0.130 Uiso 1 1 calc R U . . .
C30B C 0.0664(4) 0.6538(3) 0.2689(3) 0.059(3) Uani 1 1 d . . . . .
H30D H 0.0797 0.6406 0.2813 0.088 Uiso 1 1 calc R U . . .
H30E H 0.0458 0.6540 0.2847 0.088 Uiso 1 1 calc R U . . .
H30F H 0.0869 0.6819 0.2626 0.088 Uiso 1 1 calc R U . . .
C1G C 0.2800(3) 0.6041(3) 0.3477(3) 0.051(2) Uani 1 1 d . . . . .
C2G C 0.2925(3) 0.6083(3) 0.3118(2) 0.049(2) Uani 1 1 d . . . . .
H2G H 0.2731 0.5940 0.2933 0.059 Uiso 1 1 calc R U . . .
C3G C 0.3337(4) 0.6336(4) 0.3031(3) 0.060(3) Uani 1 1 d . . . . .
H3G H 0.3426 0.6353 0.2788 0.072 Uiso 1 1 calc R U . . .
C4G C 0.3622(4) 0.6567(4) 0.3305(3) 0.064(3) Uani 1 1 d . . . . .
H4G H 0.3897 0.6758 0.3243 0.077 Uiso 1 1 calc R U . . .
C5G C 0.3502(4) 0.6514(3) 0.3650(3) 0.058(3) Uani 1 1 d . . . . .
H5G H 0.3698 0.6656 0.3835 0.069 Uiso 1 1 calc R U . . .
C6G C 0.3098(3) 0.6256(3) 0.3743(3) 0.052(2) Uani 1 1 d . . . . .
H6G H 0.3020 0.6223 0.3991 0.062 Uiso 1 1 calc R U . . .
C7G C 0.2365(4) 0.5762(3) 0.3579(3) 0.057(3) Uani 1 1 d . . . . .
H7G1 H 0.2214 0.5909 0.3564 0.085 Uiso 1 1 calc R U . . .
H7G2 H 0.2352 0.5664 0.3826 0.085 Uiso 1 1 calc R U . . .
H7G3 H 0.2244 0.5528 0.3413 0.085 Uiso 1 1 calc R U . . .
C1C C 0.3612(3) 0.5623(4) 0.4798(4) 0.079(4) Uani 1 1 d D . . . .
C2C C 0.3509(3) 0.5263(4) 0.4637(3) 0.072(4) Uani 1 1 d D . . . .
C3C C 0.3515(3) 0.4932(3) 0.4840(3) 0.065(3) Uani 1 1 d D . . . .
C4C C 0.3633(4) 0.4989(4) 0.5200(3) 0.076(4) Uani 1 1 d D . . . .
C5C C 0.3752(3) 0.5396(5) 0.5362(4) 0.105(6) Uani 1 1 d D . . . .
C6C C 0.3731(3) 0.5698(4) 0.5168(4) 0.088(4) Uani 1 1 d D . . . .
C7C C 0.3358(4) 0.5809(4) 0.4703(4) 0.087(5) Uani 1 1 d D . . . .
C8C C 0.3305(4) 0.6005(4) 0.5003(4) 0.090(5) Uani 1 1 d D . . . .
C9C C 0.3554(5) 0.5961(4) 0.5280(5) 0.113(4) Uani 1 1 d D . . . .
C10C C 0.3415(4) 0.5909(4) 0.5623(5) 0.113(4) Uani 1 1 d D . . . .
C11C C 0.3469(5) 0.5613(4) 0.5849(5) 0.113(4) Uani 1 1 d D . . . .
C12C C 0.3609(4) 0.5373(5) 0.5735(4) 0.115(7) Uani 1 1 d D . . . .
C13C C 0.3415(5) 0.4943(5) 0.5817(4) 0.095(3) Uani 1 1 d D . . . .
C14C C 0.3450(4) 0.4751(4) 0.5507(4) 0.095(3) Uani 1 1 d D . . . .
C15C C 0.3127(4) 0.4364(4) 0.5424(4) 0.095(3) Uani 1 1 d D . . . .
C16C C 0.2761(4) 0.4176(4) 0.5674(4) 0.094(5) Uani 1 1 d D . . . .
C17C C 0.2424(4) 0.3942(3) 0.5427(4) 0.087(5) Uani 1 1 d D . . . .
C18C C 0.2574(4) 0.3995(3) 0.5064(4) 0.088(5) Uani 1 1 d D . . . .
C19C C 0.3010(4) 0.4265(3) 0.5040(3) 0.078(4) Uani 1 1 d D . . . .
C20C C 0.3189(3) 0.4543(3) 0.4763(3) 0.071(3) Uani 1 1 d D . . . .
C21C C 0.2927(4) 0.4565(5) 0.4493(4) 0.087(4) Uani 1 1 d D . . . .
C22C C 0.2516(5) 0.4316(5) 0.4509(4) 0.113(7) Uani 1 1 d D . . . .
C23C C 0.2250(5) 0.4495(5) 0.4421(3) 0.101(6) Uani 1 1 d D . . . .
C24C C 0.2452(4) 0.4906(5) 0.4310(3) 0.098(6) Uani 1 1 d D . . . .
C25C C 0.2902(5) 0.5183(5) 0.4320(4) 0.122(7) Uani 1 1 d D . . . .
C26C C 0.3017(5) 0.5582(4) 0.4459(3) 0.100(6) Uani 1 1 d D . . . .
C27C C 0.2624(4) 0.5567(4) 0.4542(4) 0.099(3) Uani 1 1 d D . . . .
C28C C 0.2605(4) 0.5763(4) 0.4827(4) 0.099(3) Uani 1 1 d D . . . .
C29C C 0.2939(4) 0.5989(4) 0.5070(4) 0.099(3) Uani 1 1 d D . . . .
C30C C 0.2801(4) 0.5935(4) 0.5431(4) 0.092(5) Uani 1 1 d D . . . .
C31C C 0.2360(4) 0.5677(4) 0.5449(4) 0.080(4) Uani 1 1 d D . . . .
C32C C 0.2179(5) 0.5397(4) 0.5730(3) 0.095(3) Uani 1 1 d D . . . .
C33C C 0.2417(5) 0.5357(4) 0.5998(4) 0.095(3) Uani 1 1 d D . . . .
C34C C 0.2820(5) 0.5599(5) 0.5998(4) 0.095(3) Uani 1 1 d D . . . .
C35C C 0.3037(4) 0.5893(4) 0.5713(5) 0.118(7) Uani 1 1 d D . . . .
C36C C 0.3114(6) 0.5460(5) 0.6067(4) 0.132(9) Uani 1 1 d D . . . .
C37C C 0.2920(4) 0.5042(6) 0.6173(3) 0.133(10) Uani 1 1 d D . . . .
C38C C 0.3066(5) 0.4777(4) 0.6041(4) 0.112(7) Uani 1 1 d D . . . .
C39C C 0.2719(5) 0.4366(5) 0.5963(4) 0.111(6) Uani 1 1 d D . . . .
C40C C 0.2330(5) 0.4356(4) 0.6033(3) 0.088(5) Uani 1 1 d D . . . .
C41C C 0.2473(4) 0.4767(5) 0.6186(3) 0.102(3) Uani 1 1 d D . . . .
C42C C 0.2226(5) 0.4913(5) 0.6085(3) 0.102(3) Uani 1 1 d D . . . .
C43C C 0.1860(5) 0.4676(4) 0.5864(3) 0.102(3) Uani 1 1 d D . . . .
C44C C 0.1769(4) 0.4318(4) 0.5697(4) 0.081(4) Uani 1 1 d D . . . .
C45C C 0.1637(4) 0.4231(4) 0.5330(4) 0.080(4) Uani 1 1 d D . . . .
C46C C 0.1817(4) 0.3981(4) 0.5201(5) 0.124(8) Uani 1 1 d D . . . .
C47C C 0.2056(4) 0.3921(3) 0.5489(4) 0.074(4) Uani 1 1 d D . . . .
C48C C 0.2003(4) 0.4122(4) 0.5792(4) 0.078(4) Uani 1 1 d D . . . .
C49C C 0.1847(3) 0.4997(4) 0.5645(3) 0.065(3) Uani 1 1 d D . . . .
C50C C 0.1728(3) 0.4928(4) 0.5292(3) 0.077(4) Uani 1 1 d D . . . .
C51C C 0.1908(5) 0.5186(5) 0.4989(4) 0.120(5) Uani 1 1 d D . . . .
C52C C 0.2234(4) 0.5573(5) 0.5065(4) 0.120(5) Uani 1 1 d D . . . .
C53C C 0.1957(4) 0.5001(4) 0.4676(4) 0.079(4) Uani 1 1 d D . . . .
C54C C 0.1761(4) 0.4569(4) 0.4754(3) 0.091(5) Uani 1 1 d D . . . .
C55C C 0.1899(4) 0.4328(3) 0.4634(3) 0.073(4) Uani 1 1 d D . . . .
C56C C 0.1944(5) 0.4030(4) 0.4862(5) 0.135(9) Uani 1 1 d D . . . .
C57C C 0.2327(4) 0.4030(4) 0.4790(5) 0.095(6) Uani 1 1 d D . . . .
C58C C 0.1629(3) 0.4540(5) 0.5130(3) 0.090(5) Uani 1 1 d D . . . .
C59C C 0.3144(4) 0.5020(5) 0.4406(3) 0.096(5) Uani 1 1 d D . . . .
C60C C 0.2285(4) 0.5150(4) 0.4451(3) 0.086(4) Uani 1 1 d D . . . .
C1D C 0.5049(7) 0.4797(6) 0.3022(6) 0.063(6) Uiso 0.5 1 d D . P B -1
C2D C 0.5040(7) 0.4459(6) 0.2889(5) 0.064(6) Uiso 0.5 1 d D . P B -1
C3D C 0.5023(9) 0.4130(7) 0.3112(7) 0.092(10) Uiso 0.5 1 d D . P B -1
C4D C 0.5040(13) 0.4177(8) 0.3495(7) 0.17(2) Uiso 0.5 1 d D . P B -1
C5D C 0.5091(13) 0.4589(10) 0.3623(8) 0.14(2) Uiso 0.5 1 d D . P B -1
C6D C 0.5093(8) 0.4895(7) 0.3405(6) 0.078(7) Uiso 0.5 1 d D . P B -1
C7D C 0.4793(6) 0.4939(6) 0.2837(5) 0.065(6) Uiso 0.5 1 d D . P B -1
C8D C 0.4681(6) 0.5130(7) 0.3096(5) 0.055(6) Uiso 0.5 1 d D . P B -1
C9D C 0.4857(6) 0.5108(7) 0.3445(5) 0.056(5) Uiso 0.5 1 d D . P B -1
C10D C 0.4656(6) 0.5048(6) 0.3765(5) 0.056(5) Uiso 0.5 1 d D . P B -1
C11D C 0.4691(7) 0.4768(7) 0.4037(7) 0.089(8) Uiso 0.5 1 d D . P B -1
C12D C 0.4889(6) 0.4571(5) 0.3963(5) 0.051(5) Uiso 0.5 1 d D . P B -1
C13D C 0.4731(7) 0.4140(6) 0.4046(6) 0.066(7) Uiso 0.5 1 d D . P B -1
C14D C 0.4820(6) 0.3934(6) 0.3786(5) 0.050(6) Uiso 0.5 1 d D . P B -1
C15D C 0.4519(7) 0.3522(7) 0.3699(5) 0.062(7) Uiso 0.5 1 d D . P B -1
C16D C 0.4114(7) 0.3325(7) 0.3890(6) 0.081(8) Uiso 0.5 1 d D . P B -1
C17D C 0.3851(6) 0.3096(7) 0.3590(6) 0.069(6) Uiso 0.5 1 d D . P B -1
C18D C 0.4071(6) 0.3156(8) 0.3262(6) 0.084(8) Uiso 0.5 1 d D . P B -1
C19D C 0.4499(6) 0.3450(7) 0.3297(5) 0.071(6) Uiso 0.5 1 d D . P B -1
C20D C 0.4733(7) 0.3733(6) 0.3038(6) 0.081(7) Uiso 0.5 1 d D . P B -1
C21D C 0.4520(7) 0.3733(7) 0.2698(7) 0.084(9) Uiso 0.5 1 d D . P B -1
C22D C 0.4126(6) 0.3449(7) 0.2664(6) 0.071(7) Uiso 0.5 1 d D . P B -1
C23D C 0.3818(7) 0.3575(7) 0.2508(8) 0.086(9) Uiso 0.5 1 d D . P B -1
C24D C 0.4011(6) 0.3980(6) 0.2398(7) 0.075(7) Uiso 0.5 1 d D . P B -1
C25D C 0.4467(6) 0.4285(6) 0.2447(6) 0.061(6) Uiso 0.5 1 d D . P B -1
C26D C 0.4505(6) 0.4676(6) 0.2554(6) 0.068(6) Uiso 0.5 1 d D . P B -1
C27D C 0.4081(6) 0.4619(7) 0.2555(6) 0.062(7) Uiso 0.5 1 d D . P B -1
C28D C 0.4024(6) 0.4830(6) 0.2810(5) 0.056(7) Uiso 0.5 1 d D . P B -1
C29D C 0.4295(5) 0.5075(5) 0.3107(4) 0.041(4) Uiso 0.5 1 d D . P B -1
C30D C 0.4079(5) 0.5008(7) 0.3441(5) 0.058(6) Uiso 0.5 1 d D . P B -1
C31D C 0.3647(5) 0.4727(6) 0.3397(4) 0.055(5) Uiso 0.5 1 d D . P B -1
C32D C 0.3412(6) 0.4433(6) 0.3648(5) 0.068(6) Uiso 0.5 1 d D . P B -1
C33D C 0.3591(7) 0.4409(7) 0.3966(6) 0.071(7) Uiso 0.5 1 d D . P B -1
C34D C 0.3969(6) 0.4666(6) 0.4033(6) 0.065(6) Uiso 0.5 1 d D . P B -1
C35D C 0.4242(6) 0.4979(6) 0.3780(5) 0.060(5) Uiso 0.5 1 d D . P B -1
C36D C 0.4297(7) 0.4597(8) 0.4196(8) 0.101(11) Uiso 0.5 1 d D . P B -1
C37D C 0.4136(7) 0.4188(7) 0.4309(8) 0.085(8) Uiso 0.5 1 d D . P B -1
C38D C 0.4344(6) 0.3951(6) 0.4232(6) 0.057(5) Uiso 0.5 1 d D . P B -1
C39D C 0.4035(5) 0.3538(6) 0.4137(6) 0.058(5) Uiso 0.5 1 d D . P B -1
C40D C 0.3617(6) 0.3483(7) 0.4135(7) 0.081(7) Uiso 0.5 1 d D . P B -1
C41D C 0.3691(6) 0.3897(6) 0.4240(7) 0.061(6) Uiso 0.5 1 d D . P B -1
C42D C 0.3422(7) 0.3972(7) 0.4071(7) 0.086(9) Uiso 0.5 1 d D . P B -1
C43D C 0.3121(8) 0.3712(7) 0.3801(6) 0.088(9) Uiso 0.5 1 d D . P B -1
C44D C 0.3111(10) 0.3377(9) 0.3670(7) 0.086(10) Uiso 0.5 1 d D . P B -1
C45D C 0.3047(9) 0.3276(8) 0.3297(6) 0.079(8) Uiso 0.5 1 d D . P B -1
C46D C 0.3280(7) 0.3061(7) 0.3234(5) 0.061(6) Uiso 0.5 1 d D . P B -1
C47D C 0.3471(7) 0.3045(8) 0.3577(5) 0.062(7) Uiso 0.5 1 d D . P B -1
C48D C 0.3361(9) 0.3234(9) 0.3839(7) 0.116(12) Uiso 0.5 1 d D . P B -1
C49D C 0.3135(7) 0.4026(6) 0.3551(6) 0.065(6) Uiso 0.5 1 d D . P B -1
C50D C 0.3094(7) 0.3961(6) 0.3192(5) 0.068(6) Uiso 0.5 1 d D . P B -1
C51D C 0.3323(6) 0.4220(6) 0.2903(5) 0.059(5) Uiso 0.5 1 d D . P B -1
C52D C 0.3623(7) 0.4632(7) 0.2995(5) 0.062(7) Uiso 0.5 1 d D . P B -1
C53D C 0.3412(6) 0.4027(5) 0.2633(5) 0.049(5) Uiso 0.5 1 d D . P B -1
C54D C 0.3246(6) 0.3595(6) 0.2730(5) 0.061(5) Uiso 0.5 1 d D . P B -1
C55D C 0.3437(7) 0.3389(7) 0.2667(7) 0.087(8) Uiso 0.5 1 d D . P B -1
C56D C 0.3478(7) 0.3120(8) 0.2932(6) 0.069(7) Uiso 0.5 1 d D . P B -1
C57D C 0.3884(7) 0.3165(8) 0.2926(6) 0.080(7) Uiso 0.5 1 d D . P B -1
C58D C 0.3062(11) 0.3580(8) 0.3085(6) 0.093(11) Uiso 0.5 1 d D . P B -1
C59D C 0.4728(7) 0.4189(7) 0.2627(7) 0.084(8) Uiso 0.5 1 d D . P B -1
C60D C 0.3780(6) 0.4190(6) 0.2448(6) 0.055(5) Uiso 0.5 1 d D . P B -1
C1E C 0.2168(12) 0.3098(10) 0.2179(8) 0.155(19) Uiso 0.5 1 d D . P C -2
C2E C 0.2054(6) 0.2804(6) 0.1929(6) 0.059(6) Uiso 0.5 1 d D . P C -2
C3E C 0.1948(11) 0.2376(7) 0.1962(9) 0.187 Uiso 0.5 1 d D U P C -2
C4E C 0.2020(5) 0.2238(5) 0.2296(4) 0.044(4) Uiso 0.5 1 d D . P C -2
C5E C 0.2166(19) 0.2602(9) 0.2571(7) 0.34(6) Uiso 0.5 1 d D . P C -2
C6E C 0.2213(15) 0.2991(11) 0.2544(8) 0.20(3) Uiso 0.5 1 d D . P C -2
C7E C 0.1965(11) 0.3350(12) 0.2178(8) 0.19(3) Uiso 0.5 1 d D . P C -2
C8E C 0.1906(10) 0.3437(11) 0.2534(7) 0.126 Uiso 0.5 1 d D U P C -2
C9E C 0.2086(13) 0.3237(12) 0.2755(7) 0.155(19) Uiso 0.5 1 d D . P C -2
C10E C 0.1953(6) 0.3099(7) 0.3097(6) 0.062(6) Uiso 0.5 1 d D . P C -2
C11E C 0.1946(10) 0.2700(9) 0.3182(9) 0.148(17) Uiso 0.5 1 d D . P C -2
C12E C 0.2066(6) 0.2504(6) 0.2955(5) 0.058(5) Uiso 0.5 1 d D . P C -2
C13E C 0.1835(6) 0.2059(6) 0.2890(5) 0.054(5) Uiso 0.5 1 d D . P C -2
C14E C 0.1825(5) 0.1937(5) 0.2544(4) 0.051(5) Uiso 0.5 1 d D . P C -2
C15E C 0.1436(5) 0.1598(5) 0.2405(4) 0.049(4) Uiso 0.5 1 d D . P C -2
C16E C 0.1071(7) 0.1392(9) 0.2635(6) 0.104(10) Uiso 0.5 1 d D . P C -2
C17E C 0.0749(7) 0.1325(9) 0.2378(6) 0.094(9) Uiso 0.5 1 d D . P C -2
C18E C 0.0929(7) 0.1486(9) 0.2025(7) 0.092(9) Uiso 0.5 1 d D . P C -2
C19E C 0.1369(6) 0.1699(6) 0.2013(5) 0.069(6) Uiso 0.5 1 d D . P C -2
C20E C 0.1595(8) 0.2062(7) 0.1819(8) 0.107(11) Uiso 0.5 1 d D . P C -2
C21E C 0.1396(7) 0.2245(8) 0.1594(8) 0.110(11) Uiso 0.5 1 d D . P C -2
C22E C 0.1000(7) 0.2029(8) 0.1597(8) 0.093(10) Uiso 0.5 1 d D . P C -2
C23E C 0.0741(7) 0.2260(7) 0.1636(7) 0.084(8) Uiso 0.5 1 d D . P C -2
C24E C 0.1013(5) 0.2680(6) 0.1641(6) 0.064(6) Uiso 0.5 1 d D . P C -2
C25E C 0.1483(6) 0.2890(7) 0.1663(7) 0.079(7) Uiso 0.5 1 d D . P C -2
C26E C 0.1638(7) 0.3232(8) 0.1910(7) 0.084(8) Uiso 0.5 1 d D . P C -2
C27E C 0.1258(6) 0.3241(6) 0.2032(5) 0.057(5) Uiso 0.5 1 d D . P C -2
C28E C 0.1273(7) 0.3360(8) 0.2372(6) 0.088(8) Uiso 0.5 1 d D . P C -2
C29E C 0.1587(8) 0.3452(13) 0.2656(7) 0.19(2) Uiso 0.5 1 d D . P C -2
C30E C 0.1421(6) 0.3266(7) 0.3002(6) 0.076(7) Uiso 0.5 1 d D . P C -2
C31E C 0.0983(7) 0.3069(8) 0.2987(6) 0.094(9) Uiso 0.5 1 d D . P C -2
C32E C 0.0747(7) 0.2714(7) 0.3189(7) 0.092(10) Uiso 0.5 1 d D . P C -2
C33E C 0.0907(8) 0.2515(8) 0.3388(11) 0.18(2) Uiso 0.5 1 d D . P C -2
C34E C 0.1292(6) 0.2687(6) 0.3406(6) 0.055(5) Uiso 0.5 1 d D . P C -2
C35E C 0.1575(9) 0.3068(11) 0.3224(10) 0.18(2) Uiso 0.5 1 d D . P C -2
C36E C 0.1578(10) 0.2514(9) 0.3384(13) 0.33(6) Uiso 0.5 1 d D . P C -2
C37E C 0.1350(7) 0.2079(8) 0.3356(8) 0.099(10) Uiso 0.5 1 d D . P C -2
C38E C 0.1465(7) 0.1856(8) 0.3113(8) 0.106(11) Uiso 0.5 1 d D . P C -2
C39E C 0.1082(6) 0.1522(7) 0.2976(6) 0.075(7) Uiso 0.5 1 d D . P C -2
C40E C 0.0706(8) 0.1531(10) 0.3097(8) 0.122(13) Uiso 0.5 1 d D . P C -2
C41E C 0.0886(6) 0.1885(7) 0.3354(6) 0.065(6) Uiso 0.5 1 d D . P C -2
C42E C 0.0657(8) 0.2065(8) 0.3324(8) 0.105 Uiso 0.5 1 d D U P C -2
C43E C 0.0317(7) 0.1981(6) 0.3076(6) 0.066(6) Uiso 0.5 1 d D . P C -2
C44E C 0.0213(13) 0.1694(10) 0.2832(8) 0.156(19) Uiso 0.5 1 d D . P C -2
C45E C 0.0124(14) 0.1771(10) 0.2475(8) 0.175 Uiso 0.5 1 d D U P C -2
C46E C 0.0239(11) 0.1528(10) 0.2248(7) 0.142(16) Uiso 0.5 1 d D . P C -2
C47E C 0.0410(12) 0.1322(14) 0.2474(8) 0.48(11) Uiso 0.5 1 d D . P C -2
C48E C 0.0394(12) 0.1438(13) 0.2831(9) 0.24(4) Uiso 0.5 1 d D . P C -2
C49E C 0.0395(11) 0.2402(8) 0.3019(8) 0.176 Uiso 0.5 1 d D U P C -2
C50E C 0.0349(6) 0.2512(5) 0.2689(5) 0.057(5) Uiso 0.5 1 d D . P C -2
C51E C 0.0547(5) 0.2824(5) 0.2434(4) 0.046(4) Uiso 0.5 1 d D . P C -2
C52E C 0.0915(5) 0.3152(6) 0.2591(5) 0.056(5) Uiso 0.5 1 d D . P C -2
C53E C 0.0542(6) 0.2712(6) 0.2099(5) 0.055(5) Uiso 0.5 1 d D . P C -2
C54E C 0.0312(7) 0.2266(6) 0.2057(5) 0.061(5) Uiso 0.5 1 d D . P C -2
C55E C 0.0414(8) 0.2054(7) 0.1850(7) 0.092(9) Uiso 0.5 1 d D . P C -2
C56E C 0.0401(7) 0.1661(7) 0.1929(6) 0.068(6) Uiso 0.5 1 d D . P C -2
C57E C 0.0760(9) 0.1667(10) 0.1792(10) 0.17(2) Uiso 0.5 1 d D . P C -2
C58E C 0.0172(11) 0.2152(8) 0.2439(7) 0.137 Uiso 0.5 1 d D U P C -2
C59E C 0.1694(9) 0.2688(9) 0.1677(11) 0.172 Uiso 0.5 1 d D U P C -2
C60E C 0.0883(6) 0.2895(7) 0.1868(6) 0.077(7) Uiso 0.5 1 d D . P C -2
C1F C 0.1304(10) 0.6036(10) 0.3852(7) 0.127(15) Uiso 0.5 1 d D . P D -3
C2F C 0.1288(8) 0.5737(7) 0.3645(7) 0.087(8) Uiso 0.5 1 d D . P D -3
C3F C 0.1348(8) 0.5410(7) 0.3800(6) 0.093(9) Uiso 0.5 1 d D . P D -3
C4F C 0.1410(8) 0.5406(7) 0.4185(6) 0.075(7) Uiso 0.5 1 d D . P D -3
C5F C 0.1429(12) 0.5765(9) 0.4378(7) 0.140(15) Uiso 0.5 1 d D . P D -3
C6F C 0.1365(11) 0.6073(11) 0.4236(7) 0.119(14) Uiso 0.5 1 d D . P D -3
C7F C 0.0991(7) 0.6154(7) 0.3757(6) 0.076(7) Uiso 0.5 1 d D . P D -3
C8F C 0.0849(8) 0.6272(10) 0.4054(6) 0.110(12) Uiso 0.5 1 d D . P D -3
C9F C 0.1093(9) 0.6233(10) 0.4343(6) 0.102(10) Uiso 0.5 1 d D . P D -3
C10F C 0.0905(8) 0.6119(9) 0.4660(7) 0.108(11) Uiso 0.5 1 d D . P D -3
C11F C 0.1028(8) 0.5844(9) 0.4853(8) 0.106(10) Uiso 0.5 1 d D . P D -3
C12F C 0.1255(8) 0.5703(7) 0.4740(6) 0.086(8) Uiso 0.5 1 d D . P D -3
C13F C 0.1131(9) 0.5261(7) 0.4772(8) 0.124(13) Uiso 0.5 1 d D . P D -3
C14F C 0.1225(13) 0.5122(8) 0.4457(8) 0.21(3) Uiso 0.5 1 d D . P D -3
C15F C 0.0956(10) 0.4718(10) 0.4328(7) 0.18(3) Uiso 0.5 1 d D . P D -3
C16F C 0.0578(7) 0.4454(9) 0.4550(6) 0.107(10) Uiso 0.5 1 d D . P D -3
C17F C 0.0306(7) 0.4225(9) 0.4254(6) 0.089(9) Uiso 0.5 1 d D . P D -3
C18F C 0.0502(6) 0.4370(8) 0.3912(6) 0.089(8) Uiso 0.5 1 d D . P D -3
C19F C 0.0923(6) 0.4691(6) 0.3908(5) 0.059(5) Uiso 0.5 1 d D . P D -3
C20F C 0.1097(7) 0.5022(6) 0.3686(6) 0.087(8) Uiso 0.5 1 d D . P D -3
C21F C 0.0803(8) 0.4999(8) 0.3406(9) 0.130(14) Uiso 0.5 1 d D . P D -3
C22F C 0.0434(7) 0.4673(7) 0.3382(7) 0.083(8) Uiso 0.5 1 d D . P D -3
C23F C 0.0082(6) 0.4771(6) 0.3308(7) 0.072(6) Uiso 0.5 1 d D . P D -3
C24F C 0.0231(6) 0.5177(6) 0.3228(7) 0.073(7) Uiso 0.5 1 d D . P D -3
C25F C 0.0673(8) 0.5537(8) 0.3278(10) 0.129(14) Uiso 0.5 1 d D . P D -3
C26F C 0.0721(7) 0.5903(9) 0.3459(8) 0.118(12) Uiso 0.5 1 d D . P D -3
C27F C 0.0282(7) 0.5796(7) 0.3492(6) 0.078(7) Uiso 0.5 1 d D . P D -3
C28F C 0.0192(7) 0.5935(7) 0.3794(5) 0.078(7) Uiso 0.5 1 d D . P D -3
C29F C 0.0454(7) 0.6162(9) 0.4102(6) 0.088(9) Uiso 0.5 1 d D . P D -3
C30F C 0.0255(6) 0.6020(7) 0.4444(6) 0.077(7) Uiso 0.5 1 d D . P D -3
C31F C -0.0157(6) 0.5687(6) 0.4416(5) 0.068(6) Uiso 0.5 1 d D . P D -3
C32F C -0.0343(8) 0.5361(7) 0.4647(7) 0.101(10) Uiso 0.5 1 d D . P D -3
C33F C -0.0093(9) 0.5355(8) 0.4924(9) 0.131(14) Uiso 0.5 1 d D . P D -3
C34F C 0.0272(8) 0.5647(9) 0.4971(9) 0.127(15) Uiso 0.5 1 d D . P D -3
C35F C 0.0491(8) 0.6004(11) 0.4739(9) 0.17(2) Uiso 0.5 1 d D . P D -3
C36F C 0.0656(7) 0.5617(7) 0.5047(7) 0.087(8) Uiso 0.5 1 d D . P D -3
C37F C 0.0539(7) 0.5209(6) 0.5103(7) 0.083(8) Uiso 0.5 1 d D . P D -3
C38F C 0.0765(8) 0.5009(8) 0.4972(9) 0.124(13) Uiso 0.5 1 d D . P D -3
C39F C 0.0469(7) 0.4587(7) 0.4853(7) 0.081(8) Uiso 0.5 1 d D . P D -3
C40F C 0.0042(8) 0.4494(9) 0.4871(9) 0.122(13) Uiso 0.5 1 d D . P D -3
C41F C 0.0100(7) 0.4864(8) 0.5071(9) 0.113(12) Uiso 0.5 1 d D . P D -3
C42F C -0.0209(11) 0.4915(9) 0.4955(11) 0.24(3) Uiso 0.5 1 d D . P D -3
C43F C -0.0516(8) 0.4650(7) 0.4686(6) 0.076(7) Uiso 0.5 1 d D . P D -3
C44F C -0.0530(9) 0.4353(9) 0.4494(7) 0.104(11) Uiso 0.5 1 d D . P D -3
C45F C -0.0600(10) 0.4320(10) 0.4110(7) 0.098(11) Uiso 0.5 1 d D . P D -3
C46F C -0.0346(8) 0.4151(9) 0.3995(6) 0.088(8) Uiso 0.5 1 d D . P D -3
C47F C -0.0091(7) 0.4117(8) 0.4283(6) 0.079(8) Uiso 0.5 1 d D . P D -3
C48F C -0.0233(7) 0.4230(7) 0.4586(6) 0.074(7) Uiso 0.5 1 d D . P D -3
C49F C -0.0573(11) 0.4972(8) 0.4503(7) 0.136(15) Uiso 0.5 1 d D . P D -3
C50F C -0.0638(8) 0.4960(7) 0.4142(6) 0.076(8) Uiso 0.5 1 d D . P D -3
C51F C -0.0463(12) 0.5262(8) 0.3863(8) 0.19(3) Uiso 0.5 1 d D . P D -3
C52F C -0.0191(10) 0.5660(10) 0.3996(7) 0.18(3) Uiso 0.5 1 d D . P D -3
C53F C -0.0347(8) 0.5138(7) 0.3563(7) 0.103(10) Uiso 0.5 1 d D . P D -3
C54F C -0.0471(8) 0.4698(7) 0.3602(6) 0.079(7) Uiso 0.5 1 d D . P D -3
C55F C -0.0283(7) 0.4518(8) 0.3481(7) 0.094(9) Uiso 0.5 1 d D . P D -3
C56F C -0.0177(9) 0.4242(10) 0.3681(8) 0.136(15) Uiso 0.5 1 d D . P D -3
C57F C 0.0244(7) 0.4351(9) 0.3625(7) 0.108(11) Uiso 0.5 1 d D . P D -3
C58F C -0.0668(10) 0.4613(8) 0.3956(6) 0.115(12) Uiso 0.5 1 d D . P D -3
C59F C 0.0972(10) 0.5457(9) 0.3381(11) 0.21(3) Uiso 0.5 1 d D . P D -3
C60F C 0.0004(7) 0.5366(7) 0.3362(8) 0.090(8) Uiso 0.5 1 d D . P D -3
C1H C 0.6709(9) 0.7186(11) 0.1679(8) 0.149(7) Uiso 0.5 1 d DG . P E 7
C2H C 0.6860(11) 0.6936(9) 0.1793(9) 0.149(7) Uiso 0.5 1 d G . P E 7
H2H H 0.6742 0.6664 0.1706 0.179 Uiso 0.5 1 calc R U P E 7
C3H C 0.7185(11) 0.7085(10) 0.2035(9) 0.149(7) Uiso 0.5 1 d G . P E 7
H3H H 0.7289 0.6915 0.2113 0.179 Uiso 0.5 1 calc R U P E 7
C4H C 0.7358(9) 0.7484(11) 0.2163(8) 0.149(7) Uiso 0.5 1 d G . P E 7
H4H H 0.7580 0.7586 0.2328 0.179 Uiso 0.5 1 calc R U P E 7
C5H C 0.7207(11) 0.7733(8) 0.2049(9) 0.149(7) Uiso 0.5 1 d G . P E 7
H5H H 0.7325 0.8005 0.2136 0.179 Uiso 0.5 1 calc R U P E 7
C6H C 0.6882(10) 0.7584(11) 0.1807(9) 0.149(7) Uiso 0.5 1 d G . P E 7
H6H H 0.6778 0.7754 0.1729 0.179 Uiso 0.5 1 calc R U P E 7
C7H C 0.6370(17) 0.706(3) 0.1414(16) 0.149(7) Uiso 0.5 1 d D . P E 7
H7H1 H 0.6283 0.6817 0.1260 0.224 Uiso 0.5 1 d R U P E 7
H7H2 H 0.6486 0.7304 0.1262 0.224 Uiso 0.5 1 d R U P E 7
H7H3 H 0.6133 0.7033 0.1546 0.224 Uiso 0.5 1 d R U P E 7
C1I C 0.6745(11) 0.7046(14) 0.1591(9) 0.171(8) Uiso 0.5 1 d DG . P F 8
C2I C 0.6678(10) 0.6653(11) 0.1648(10) 0.171(8) Uiso 0.5 1 d G . P F 8
H2I H 0.6415 0.6423 0.1605 0.205 Uiso 0.5 1 calc R U P F 8
C3I C 0.6995(14) 0.6596(10) 0.1767(10) 0.171(8) Uiso 0.5 1 d G . P F 8
H3I H 0.6949 0.6328 0.1805 0.205 Uiso 0.5 1 calc R U P F 8
C4I C 0.7379(11) 0.6932(14) 0.1829(9) 0.171(8) Uiso 0.5 1 d G . P F 8
H4I H 0.7596 0.6893 0.1911 0.205 Uiso 0.5 1 calc R U P F 8
C5I C 0.7447(10) 0.7325(11) 0.1773(11) 0.171(8) Uiso 0.5 1 d G . P F 8
H5I H 0.7710 0.7555 0.1816 0.205 Uiso 0.5 1 calc R U P F 8
C6I C 0.7130(14) 0.7382(10) 0.1654(10) 0.171(8) Uiso 0.5 1 d G . P F 8
H6I H 0.7176 0.7650 0.1615 0.205 Uiso 0.5 1 calc R U P F 8
C7I C 0.640(2) 0.710(4) 0.1451(19) 0.171(8) Uiso 0.5 1 d D . P F 8
H7I1 H 0.6482 0.7344 0.1308 0.256 Uiso 0.5 1 d R U P F 8
H7I2 H 0.6226 0.7084 0.1651 0.256 Uiso 0.5 1 d R U P F 8
H7I3 H 0.6254 0.6855 0.1298 0.256 Uiso 0.5 1 d R U P F 8
C1J C 0.0278(15) 0.1413(15) 0.4187(14) 0.275(18) Uiso 0.5 1 d DG . P G 5
C2J C 0.0321(17) 0.1616(17) 0.4512(13) 0.275(18) Uiso 0.5 1 d DG . P G 5
H2J H 0.0528 0.1652 0.4678 0.331 Uiso 0.5 1 calc R U P G 5
C3J C 0.006(2) 0.1766(17) 0.4593(14) 0.275(18) Uiso 0.5 1 d G . P G 5
H3J H 0.0090 0.1904 0.4815 0.331 Uiso 0.5 1 calc R U P G 5
C4J C -0.0242(18) 0.1714(18) 0.435(2) 0.275(18) Uiso 0.5 1 d G . P G 5
H4J H -0.0419 0.1816 0.4405 0.331 Uiso 0.5 1 calc R U P G 5
C5J C -0.0285(16) 0.151(2) 0.4025(18) 0.275(18) Uiso 0.5 1 d G . P G 5
H5J H -0.0491 0.1475 0.3859 0.331 Uiso 0.5 1 calc R U P G 5
C6J C -0.0025(18) 0.1361(17) 0.3944(13) 0.275(18) Uiso 0.5 1 d G . P G 5
H6J H -0.0054 0.1223 0.3722 0.331 Uiso 0.5 1 calc R U P G 5
C7J C 0.052(2) 0.120(2) 0.413(2) 0.275(18) Uiso 0.5 1 d D . P G 5
H7J1 H 0.0725 0.1266 0.4321 0.413 Uiso 0.5 1 d R U P G 5
H7J2 H 0.0658 0.1294 0.3897 0.413 Uiso 0.5 1 d R U P G 5
H7J3 H 0.0333 0.0906 0.4124 0.413 Uiso 0.5 1 d R U P G 5
C1K C 0.4906(9) 0.7391(10) 0.4032(7) 0.135(6) Uiso 0.5 1 d DG . P H -4
C2K C 0.4779(7) 0.7543(11) 0.4315(9) 0.135(6) Uiso 0.5 1 d G . P H -4
H2K H 0.4507 0.7495 0.4320 0.163 Uiso 0.5 1 calc R U P H -4
C3K C 0.5050(10) 0.7765(10) 0.4590(7) 0.135(6) Uiso 0.5 1 d G . P H -4
H3K H 0.4963 0.7869 0.4783 0.163 Uiso 0.5 1 calc R U P H -4
C4K C 0.5448(9) 0.7836(9) 0.4582(7) 0.135(6) Uiso 0.5 1 d G . P H -4
H4K H 0.5633 0.7988 0.4770 0.163 Uiso 0.5 1 calc R U P H -4
C5K C 0.5575(7) 0.7684(9) 0.4299(8) 0.135(6) Uiso 0.5 1 d G . P H -4
H5K H 0.5847 0.7732 0.4294 0.163 Uiso 0.5 1 calc R U P H -4
C6K C 0.5304(10) 0.7461(9) 0.4024(7) 0.135(6) Uiso 0.5 1 d G . P H -4
H6K H 0.5390 0.7358 0.3830 0.163 Uiso 0.5 1 calc R U P H -4
C7K C 0.4660(13) 0.7136(13) 0.3723(9) 0.135(6) Uiso 0.5 1 d D . P H -4
H7K1 H 0.4680 0.6887 0.3727 0.203 Uiso 0.5 1 d R U P H -4
H7K2 H 0.4790 0.7292 0.3503 0.203 Uiso 0.5 1 d R U P H -4
H7K3 H 0.4372 0.7063 0.3727 0.203 Uiso 0.5 1 d R U P H -4
C1L C 0.7494(17) 0.6398(17) 0.3208(15) 0.217(17) Uiso 0.35 1 d DG . P . .
C2L C 0.7631(18) 0.667(2) 0.3496(14) 0.217(17) Uiso 0.35 1 d G . P . .
H2L H 0.7733 0.6609 0.3707 0.261 Uiso 0.35 1 calc R U P . .
C3L C 0.762(2) 0.7030(19) 0.3476(18) 0.217(17) Uiso 0.35 1 d G . P . .
H3L H 0.7711 0.7216 0.3673 0.261 Uiso 0.35 1 calc R U P . .
C4L C 0.747(2) 0.7119(19) 0.317(2) 0.217(17) Uiso 0.35 1 d G . P . .
H4L H 0.7459 0.7366 0.3153 0.261 Uiso 0.35 1 calc R U P . .
C5L C 0.733(2) 0.685(2) 0.2878(17) 0.217(17) Uiso 0.35 1 d G . P . .
H5L H 0.7228 0.6908 0.2667 0.261 Uiso 0.35 1 calc R U P . .
C6L C 0.7344(19) 0.649(2) 0.2899(14) 0.217(17) Uiso 0.35 1 d DG . P . .
H6L H 0.7250 0.6301 0.2701 0.261 Uiso 0.35 1 calc R U P . .
C7L C 0.751(3) 0.601(2) 0.324(2) 0.217(17) Uiso 0.35 1 d D . P . .
H7L1 H 0.7784 0.6058 0.3300 0.326 Uiso 0.35 1 d R U P . .
H7L2 H 0.7456 0.5948 0.2984 0.326 Uiso 0.35 1 d R U P . .
H7L3 H 0.7306 0.5787 0.3386 0.326 Uiso 0.35 1 d R U P . .
C1M C 0.878(2) 0.6700(19) 0.3503(17) 0.188(19) Uiso 0.25 1 d DG . P I 11
C2M C 0.916(2) 0.704(2) 0.3434(19) 0.188(19) Uiso 0.25 1 d DG . P I 11
H2M H 0.9332 0.7028 0.3251 0.225 Uiso 0.25 1 calc R U P I 11
C3M C 0.929(2) 0.740(2) 0.363(2) 0.188(19) Uiso 0.25 1 d G . P I 11
H3M H 0.9551 0.7630 0.3583 0.225 Uiso 0.25 1 calc R U P I 11
C4M C 0.904(3) 0.741(2) 0.390(2) 0.188(19) Uiso 0.25 1 d G . P I 11
H4M H 0.9131 0.7658 0.4033 0.225 Uiso 0.25 1 calc R U P I 11
C5M C 0.866(3) 0.707(3) 0.3968(19) 0.188(19) Uiso 0.25 1 d G . P I 11
H5M H 0.8491 0.7086 0.4150 0.225 Uiso 0.25 1 calc R U P I 11
C6M C 0.853(2) 0.672(2) 0.377(2) 0.188(19) Uiso 0.25 1 d G . P I 11
H6M H 0.8273 0.6485 0.3818 0.225 Uiso 0.25 1 calc R U P I 11
C7M C 0.864(3) 0.632(2) 0.327(3) 0.188(19) Uiso 0.25 1 d D . P I 11
H7M1 H 0.8699 0.6400 0.3014 0.281 Uiso 0.25 1 d R U P I 11
H7M2 H 0.8348 0.6151 0.3306 0.281 Uiso 0.25 1 d R U P I 11
H7M3 H 0.8781 0.6174 0.3342 0.281 Uiso 0.25 1 d R U P I 11
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'
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
C2A C1A C2B 127.7(7) . . ?
C2A C1A C3A 109.1(7) . . ?
C2B C1A C3A 123.0(7) . . ?
C1A C2A C1B 130.8(8) . 11 ?
C1A C2A C10A 107.3(7) . . ?
C1B C2A C10A 121.8(7) 11 . ?
C4A C3A C11A 117.3(8) . . ?
C4A C3A C1A 136.3(8) . . ?
C11A C3A C1A 106.0(7) . . ?
C3A C4A C5A 119.7(8) . . ?
C3A C4A H4A 120.1 . . ?
C5A C4A H4A 120.1 . . ?
C4A C5A C6A 124.0(7) . . ?
C4A C5A H5A 118.0 . . ?
C6A C5A H5A 118.0 . . ?
C5A C6A C12A 116.4(8) . . ?
C5A C6A C13A 125.7(7) . . ?
C12A C6A C13A 117.7(7) . . ?
C8A C7A C12A 117.1(8) . . ?
C8A C7A C20A 125.4(7) . . ?
C12A C7A C20A 117.3(7) . . ?
C7A C8A C9A 124.4(7) . . ?
C7A C8A H8A 117.8 . . ?
C9A C8A H8A 117.8 . . ?
C10A C9A C8A 118.7(7) . . ?
C10A C9A H9A 120.7 . . ?
C8A C9A H9A 120.7 . . ?
C9A C10A C11A 118.0(7) . . ?
C9A C10A C2A 135.0(7) . . ?
C11A C10A C2A 106.7(7) . . ?
C3A C11A C12A 124.6(7) . . ?
C3A C11A C10A 110.7(7) . . ?
C12A C11A C10A 123.9(7) . . ?
C11A C12A C6A 117.8(7) . . ?
C11A C12A C7A 117.9(7) . . ?
C6A C12A C7A 124.0(7) . . ?
C14A C13A C21A 120.1(8) . . ?
C14A C13A C6A 121.4(7) . . ?
C21A C13A C6A 118.5(7) . . ?
C13A C14A C15A 122.2(8) . . ?
C13A C14A H14A 118.9 . . ?
C15A C14A H14A 118.9 . . ?
C16A C15A C14A 119.0(8) . . ?
C16A C15A C23A 121.5(8) . . ?
C14A C15A C23A 119.4(8) . . ?
C15A C16A C22A 120.6(8) . . ?
C15A C16A H16A 119.7 . . ?
C22A C16A H16A 119.7 . . ?
C22A C17A C18A 119.4(8) . . ?
C22A C17A H17A 120.3 . . ?
C18A C17A H17A 120.3 . . ?
C19A C18A C17A 118.1(7) . . ?
C19A C18A C27A 122.8(8) . . ?
C17A C18A C27A 119.1(8) . . ?
C18A C19A C20A 123.2(8) . . ?
C18A C19A H19A 118.4 . . ?
C20A C19A H19A 118.4 . . ?
C19A C20A C21A 118.3(7) . . ?
C19A C20A C7A 121.9(7) . . ?
C21A C20A C7A 119.8(7) . . ?
C22A C21A C20A 118.5(7) . . ?
C22A C21A C13A 118.5(7) . . ?
C20A C21A C13A 122.5(7) . . ?
C17A C22A C21A 122.5(8) . . ?
C17A C22A C16A 118.1(8) . . ?
C21A C22A C16A 119.5(8) . . ?
C26X C23A C24X 106.5(14) . . ?
C26A C23A C15A 110.9(12) . . ?
C26X C23A C15A 113.1(12) . . ?
C24X C23A C15A 111.3(10) . . ?
C26A C23A C24A 104.4(15) . . ?
C15A C23A C24A 114.9(11) . . ?
C26A C23A C25A 112.7(15) . . ?
C15A C23A C25A 109.5(10) . . ?
C24A C23A C25A 104.3(14) . . ?
C26X C23A C25X 109.9(14) . . ?
C24X C23A C25X 107.9(13) . . ?
C15A C23A C25X 108.1(10) . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C23A C25A H25A 109.5 . . ?
C23A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C23A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C23A C26A H26A 109.5 . . ?
C23A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C23A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C23A C24X H247 109.5 . . ?
C23A C24X H248 109.5 . . ?
H247 C24X H248 109.5 . . ?
C23A C24X H249 109.5 . . ?
H247 C24X H249 109.5 . . ?
H248 C24X H249 109.5 . . ?
C23A C25X H257 109.5 . . ?
C23A C25X H258 109.5 . . ?
H257 C25X H258 109.5 . . ?
C23A C25X H259 109.5 . . ?
H257 C25X H259 109.5 . . ?
H258 C25X H259 109.5 . . ?
C23A C26X H267 109.5 . . ?
C23A C26X H268 109.5 . . ?
H267 C26X H268 109.5 . . ?
C23A C26X H269 109.5 . . ?
H267 C26X H269 109.5 . . ?
H268 C26X H269 109.5 . . ?
C29A C27A C28A 110.1(9) . . ?
C29A C27A C30A 107.1(8) . . ?
C28A C27A C30A 109.0(9) . . ?
C29A C27A C18A 111.2(8) . . ?
C28A C27A C18A 108.1(8) . . ?
C30A C27A C18A 111.4(7) . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27A C30A H30A 109.5 . . ?
C27A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C27A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C2B C1B C3B 109.0(7) . . ?
C2B C1B C2A 127.1(7) . 11 ?
C3B C1B C2A 123.6(7) . 11 ?
C1B C2B C10B 108.9(7) . . ?
C1B C2B C1A 123.6(7) . . ?
C10B C2B C1A 126.9(7) . . ?
C4B C3B C11B 117.1(7) . . ?
C4B C3B C1B 135.8(8) . . ?
C11B C3B C1B 107.1(7) . . ?
C5B C4B C3B 117.8(8) . . ?
C5B C4B H4B 121.1 . . ?
C3B C4B H4B 121.1 . . ?
C4B C5B C6B 124.2(7) . . ?
C4B C5B H5B 117.9 . . ?
C6B C5B H5B 117.9 . . ?
C5B C6B C12B 117.9(7) . . ?
C5B C6B C13B 124.2(7) . . ?
C12B C6B C13B 117.7(7) . . ?
C8B C7B C12B 116.6(7) . . ?
C8B C7B C20B 124.9(7) . . ?
C12B C7B C20B 118.1(7) . . ?
C7B C8B C9B 123.2(7) . . ?
C7B C8B H8B 118.4 . . ?
C9B C8B H8B 118.4 . . ?
C10B C9B C8B 119.1(8) . . ?
C10B C9B H9B 120.5 . . ?
C8B C9B H9B 120.5 . . ?
C9B C10B C11B 118.1(7) . . ?
C9B C10B C2B 136.8(8) . . ?
C11B C10B C2B 105.2(7) . . ?
C12B C11B C3B 125.8(7) . . ?
C12B C11B C10B 124.3(7) . . ?
C3B C11B C10B 109.8(7) . . ?
C11B C12B C7B 118.6(7) . . ?
C11B C12B C6B 117.1(7) . . ?
C7B C12B C6B 124.1(7) . . ?
C14B C13B C21B 122.2(8) . . ?
C14B C13B C6B 120.5(8) . . ?
C21B C13B C6B 117.2(7) . . ?
C13B C14B C15B 120.2(9) . . ?
C13B C14B H14B 119.9 . . ?
C15B C14B H14B 119.9 . . ?
C16B C15B C14B 118.1(9) . . ?
C16B C15B C23B 123.7(10) . . ?
C14B C15B C23B 117.4(9) . . ?
C15B C16B C22B 123.7(9) . . ?
C15B C16B H15B 118.1 . . ?
C22B C16B H15B 118.1 . . ?
C18B C17B C22B 122.0(9) . . ?
C18B C17B H17B 119.0 . . ?
C22B C17B H17B 119.0 . . ?
C17B C18B C19B 115.6(8) . . ?
C17B C18B C27B 123.1(8) . . ?
C19B C18B C27B 121.3(8) . . ?
C20B C19B C18B 124.7(8) . . ?
C20B C19B H19B 117.6 . . ?
C18B C19B H19B 117.7 . . ?
C19B C20B C21B 118.7(8) . . ?
C19B C20B C7B 122.8(7) . . ?
C21B C20B C7B 118.4(7) . . ?
C13B C21B C22B 116.7(8) . . ?
C13B C21B C20B 124.3(7) . . ?
C22B C21B C20B 118.8(8) . . ?
C21B C22B C17B 120.0(8) . . ?
C21B C22B C16B 118.9(8) . . ?
C17B C22B C16B 121.1(9) . . ?
C25B C23B C24B 114.4(13) . . ?
C25B C23B C15B 113.2(11) . . ?
C24B C23B C15B 110.1(9) . . ?
C25B C23B C26B 110.6(13) . . ?
C24B C23B C26B 99.8(11) . . ?
C15B C23B C26B 107.8(10) . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23B C25B H25D 108.9 . . ?
C23B C25B H25E 109.2 . . ?
H25D C25B H25E 109.5 . . ?
C23B C25B H25F 110.4 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C23B C26B H26D 109.5 . . ?
C23B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C23B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C29B C27B C30B 110.3(9) . . ?
C29B C27B C18B 114.2(10) . . ?
C30B C27B C18B 110.2(8) . . ?
C29B C27B C28B 108.0(10) . . ?
C30B C27B C28B 107.0(9) . . ?
C18B C27B C28B 106.9(8) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27B C30B H30D 109.5 . . ?
C27B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C27B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C2G C1G C6G 118.3(10) . . ?
C2G C1G C7G 120.8(10) . . ?
C6G C1G C7G 120.9(9) . . ?
C1G C2G C3G 119.8(10) . . ?
C1G C2G H2G 120.1 . . ?
C3G C2G H2G 120.1 . . ?
C2G C3G C4G 119.9(10) . . ?
C2G C3G H3G 120.0 . . ?
C4G C3G H3G 120.0 . . ?
C5G C4G C3G 119.7(11) . . ?
C5G C4G H4G 120.1 . . ?
C3G C4G H4G 120.1 . . ?
C4G C5G C6G 121.0(11) . . ?
C4G C5G H5G 119.5 . . ?
C6G C5G H5G 119.5 . . ?
C5G C6G C1G 121.0(10) . . ?
C5G C6G H6G 119.5 . . ?
C1G C6G H6G 119.5 . . ?
C1G C7G H7G1 109.5 . . ?
C1G C7G H7G2 109.5 . . ?
H7G1 C7G H7G2 109.5 . . ?
C1G C7G H7G3 109.5 . . ?
H7G1 C7G H7G3 109.5 . . ?
H7G2 C7G H7G3 109.5 . . ?
C2C C1C C6C 122.0(12) . . ?
C2C C1C C7C 116.2(12) . . ?
C6C C1C C7C 110.1(11) . . ?
C1C C2C C3C 120.7(11) . . ?
C1C C2C C59C 125.9(11) . . ?
C3C C2C C59C 100.1(10) . . ?
C4C C3C C20C 113.8(11) . . ?
C4C C3C C2C 120.1(11) . . ?
C20C C3C C2C 114.3(10) . . ?
C3C C4C C14C 131.6(12) . . ?
C3C C4C C5C 116.9(11) . . ?
C14C C4C C5C 97.5(11) . . ?
C6C C5C C12C 111.2(14) . . ?
C6C C5C C4C 121.9(11) . . ?
C12C C5C C4C 114.0(13) . . ?
C5C C6C C1C 118.3(12) . . ?
C5C C6C C9C 129.0(13) . . ?
C1C C6C C9C 101.4(12) . . ?
C8C C7C C26C 119.0(11) . . ?
C8C C7C C1C 111.0(12) . . ?
C26C C7C C1C 117.3(12) . . ?
C29C C8C C7C 121.7(12) . . ?
C29C C8C C9C 124.0(14) . . ?
C7C C8C C9C 103.1(11) . . ?
C10C C9C C8C 117.0(14) . . ?
C10C C9C C6C 115.4(14) . . ?
C8C C9C C6C 114.0(13) . . ?
C9C C10C C35C 122.0(14) . . ?
C9C C10C C11C 116.8(15) . . ?
C35C C10C C11C 110.1(14) . . ?
C12C C11C C36C 121.5(14) . . ?
C12C C11C C10C 125.7(17) . . ?
C36C C11C C10C 99.8(13) . . ?
C11C C12C C13C 123.4(13) . . ?
C11C C12C C5C 121.5(16) . . ?
C13C C12C C5C 103.2(13) . . ?
C14C C13C C38C 124.2(14) . . ?
C14C C13C C12C 106.4(13) . . ?
C38C C13C C12C 117.3(12) . . ?
C15C C14C C4C 112.8(13) . . ?
C15C C14C C13C 117.8(13) . . ?
C4C C14C C13C 118.7(13) . . ?
C14C C15C C19C 118.1(12) . . ?
C14C C15C C16C 118.1(12) . . ?
C19C C15C C16C 112.5(11) . . ?
C39C C16C C17C 121.6(12) . . ?
C39C C16C C15C 124.3(13) . . ?
C17C C16C C15C 102.4(12) . . ?
C47C C17C C18C 119.0(12) . . ?
C47C C17C C16C 118.9(12) . . ?
C18C C17C C16C 109.9(11) . . ?
C57C C18C C17C 116.6(12) . . ?
C57C C18C C19C 117.3(12) . . ?
C17C C18C C19C 112.8(12) . . ?
C20C C19C C18C 122.5(11) . . ?
C20C C19C C15C 123.5(11) . . ?
C18C C19C C15C 102.2(11) . . ?
C19C C20C C3C 119.3(11) . . ?
C19C C20C C21C 118.0(11) . . ?
C3C C20C C21C 110.5(11) . . ?
C22C C21C C20C 120.7(13) . . ?
C22C C21C C59C 125.2(13) . . ?
C20C C21C C59C 102.4(11) . . ?
C21C C22C C57C 122.2(14) . . ?
C21C C22C C23C 117.9(14) . . ?
C57C C22C C23C 107.8(13) . . ?
C55C C23C C24C 122.2(12) . . ?
C55C C23C C22C 111.9(13) . . ?
C24C C23C C22C 116.4(14) . . ?
C23C C24C C60C 115.5(11) . . ?
C23C C24C C25C 124.7(13) . . ?
C60C C24C C25C 104.5(12) . . ?
C59C C25C C26C 117.9(15) . . ?
C59C C25C C24C 118.3(14) . . ?
C26C C25C C24C 112.8(13) . . ?
C25C C26C C7C 123.7(13) . . ?
C25C C26C C27C 105.2(12) . . ?
C7C C26C C27C 117.9(11) . . ?
C28C C27C C26C 118.8(13) . . ?
C28C C27C C60C 120.9(13) . . ?
C26C C27C C60C 108.0(11) . . ?
C27C C28C C29C 124.0(13) . . ?
C27C C28C C52C 120.4(13) . . ?
C29C C28C C52C 104.6(12) . . ?
C8C C29C C30C 117.9(12) . . ?
C8C C29C C28C 118.6(14) . . ?
C30C C29C C28C 110.8(12) . . ?
C29C C30C C35C 120.0(12) . . ?
C29C C30C C31C 111.0(12) . . ?
C35C C30C C31C 117.6(12) . . ?
C32C C31C C30C 120.5(12) . . ?
C32C C31C C52C 122.7(12) . . ?
C30C C31C C52C 104.0(11) . . ?
C31C C32C C33C 120.9(14) . . ?
C31C C32C C49C 118.3(11) . . ?
C33C C32C C49C 108.2(12) . . ?
C34C C33C C32C 120.2(14) . . ?
C34C C33C C42C 121.3(13) . . ?
C32C C33C C42C 107.3(12) . . ?
C33C C34C C35C 122.9(13) . . ?
C33C C34C C36C 124.4(14) . . ?
C35C C34C C36C 99.3(12) . . ?
C30C C35C C10C 119.2(14) . . ?
C30C C35C C34C 117.9(12) . . ?
C10C C35C C34C 111.6(12) . . ?
C11C C36C C37C 117.8(13) . . ?
C11C C36C C34C 119.0(14) . . ?
C37C C36C C34C 112.5(15) . . ?
C36C C37C C38C 120.7(13) . . ?
C36C C37C C41C 124.3(14) . . ?
C38C C37C C41C 102.7(13) . . ?
C13C C38C C37C 119.2(13) . . ?
C13C C38C C39C 119.5(13) . . ?
C37C C38C C39C 110.4(14) . . ?
C16C C39C C40C 120.7(12) . . ?
C16C C39C C38C 116.0(14) . . ?
C40C C39C C38C 110.1(13) . . ?
C48C C40C C39C 116.9(11) . . ?
C48C C40C C41C 130.0(12) . . ?
C39C C40C C41C 101.7(12) . . ?
C42C C41C C37C 118.8(14) . . ?
C42C C41C C40C 111.0(13) . . ?
C37C C41C C40C 114.7(12) . . ?
C41C C42C C43C 122.4(14) . . ?
C41C C42C C33C 118.2(14) . . ?
C43C C42C C33C 110.3(11) . . ?
C44C C43C C42C 123.6(13) . . ?
C44C C43C C49C 118.1(11) . . ?
C42C C43C C49C 102.2(11) . . ?
C43C C44C C45C 122.9(11) . . ?
C43C C44C C48C 118.6(13) . . ?
C45C C44C C48C 110.2(11) . . ?
C58C C45C C44C 117.7(12) . . ?
C58C C45C C46C 124.5(12) . . ?
C44C C45C C46C 103.5(12) . . ?
C56C C46C C47C 119.8(14) . . ?
C56C C46C C45C 117.7(14) . . ?
C47C C46C C45C 111.7(13) . . ?
C17C C47C C48C 120.7(11) . . ?
C17C C47C C46C 122.9(13) . . ?
C48C C47C C46C 103.1(11) . . ?
C40C C48C C47C 121.2(11) . . ?
C40C C48C C44C 113.5(12) . . ?
C47C C48C C44C 111.4(11) . . ?
C50C C49C C32C 116.2(11) . . ?
C50C C49C C43C 120.5(10) . . ?
C32C C49C C43C 111.9(11) . . ?
C49C C50C C51C 128.9(13) . . ?
C49C C50C C58C 118.9(11) . . ?
C51C C50C C58C 99.3(11) . . ?
C52C C51C C53C 114.9(13) . . ?
C52C C51C C50C 115.6(14) . . ?
C53C C51C C50C 116.4(12) . . ?
C51C C52C C31C 118.0(13) . . ?
C51C C52C C28C 120.5(14) . . ?
C31C C52C C28C 109.6(12) . . ?
C60C C53C C51C 127.8(13) . . ?
C60C C53C C54C 116.2(12) . . ?
C51C C53C C54C 106.0(11) . . ?
C55C C54C C53C 123.3(12) . . ?
C55C C54C C58C 119.9(12) . . ?
C53C C54C C58C 103.9(11) . . ?
C54C C55C C23C 119.2(12) . . ?
C54C C55C C56C 124.3(13) . . ?
C23C C55C C56C 102.8(12) . . ?
C46C C56C C57C 117.5(14) . . ?
C46C C56C C55C 118.3(15) . . ?
C57C C56C C55C 112.4(13) . . ?
C22C C57C C18C 119.3(12) . . ?
C22C C57C C56C 105.0(13) . . ?
C18C C57C C56C 123.9(14) . . ?
C45C C58C C50C 121.7(11) . . ?
C45C C58C C54C 114.9(12) . . ?
C50C C58C C54C 114.2(12) . . ?
C25C C59C C2C 118.6(14) . . ?
C25C C59C C21C 117.0(13) . . ?
C2C C59C C21C 112.6(11) . . ?
C53C C60C C24C 123.4(12) . . ?
C53C C60C C27C 115.3(12) . . ?
C24C C60C C27C 109.5(11) . . ?
C2D C1D C6D 122.7(17) . . ?
C2D C1D C7D 117.2(18) . . ?
C6D C1D C7D 111.7(16) . . ?
C1D C2D C3D 124.4(19) . . ?
C1D C2D C59D 121.8(19) . . ?
C3D C2D C59D 96.1(17) . . ?
C20D C3D C4D 107(2) . . ?
C20D C3D C2D 119(2) . . ?
C4D C3D C2D 118(2) . . ?
C14D C4D C3D 135(3) . . ?
C14D C4D C5D 99.3(19) . . ?
C3D C4D C5D 114(2) . . ?
C6D C5D C12D 109(2) . . ?
C6D C5D C4D 127(2) . . ?
C12D C5D C4D 115(2) . . ?
C5D C6D C1D 113(2) . . ?
C5D C6D C9D 129(2) . . ?
C1D C6D C9D 102.3(17) . . ?
C8D C7D C26D 121.7(17) . . ?
C8D C7D C1D 107.0(16) . . ?
C26D C7D C1D 118.5(16) . . ?
C29D C8D C7D 121.4(18) . . ?
C29D C8D C9D 116.1(16) . . ?
C7D C8D C9D 108.3(16) . . ?
C10D C9D C8D 123.0(17) . . ?
C10D C9D C6D 115.6(19) . . ?
C8D C9D C6D 110.7(18) . . ?
C9D C10D C35D 121.4(17) . . ?
C9D C10D C11D 117.4(18) . . ?
C35D C10D C11D 108.1(15) . . ?
C12D C11D C36D 126(2) . . ?
C12D C11D C10D 122(2) . . ?
C36D C11D C10D 98.9(17) . . ?
C11D C12D C5D 126(2) . . ?
C11D C12D C13D 123.7(18) . . ?
C5D C12D C13D 98.3(16) . . ?
C14D C13D C38D 121.8(17) . . ?
C14D C13D C12D 113.8(17) . . ?
C38D C13D C12D 113.6(16) . . ?
C13D C14D C4D 113.6(18) . . ?
C13D C14D C15D 118.9(17) . . ?
C4D C14D C15D 116(2) . . ?
C14D C15D C16D 119.6(17) . . ?
C14D C15D C19D 111.1(17) . . ?
C16D C15D C19D 115.3(17) . . ?
C39D C16D C17D 126(2) . . ?
C39D C16D C15D 119.9(18) . . ?
C17D C16D C15D 99.2(16) . . ?
C47D C17D C18D 119.2(18) . . ?
C47D C17D C16D 118.2(19) . . ?
C18D C17D C16D 112.7(17) . . ?
C17D C18D C57D 119.0(19) . . ?
C17D C18D C19D 112.8(18) . . ?
C57D C18D C19D 115.9(19) . . ?
C20D C19D C18D 125.0(19) . . ?
C20D C19D C15D 126.3(19) . . ?
C18D C19D C15D 99.5(16) . . ?
C3D C20D C19D 124(2) . . ?
C3D C20D C21D 107.8(18) . . ?
C19D C20D C21D 116.7(19) . . ?
C22D C21D C20D 118(2) . . ?
C22D C21D C59D 129(2) . . ?
C20D C21D C59D 100.0(17) . . ?
C21D C22D C57D 126(2) . . ?
C21D C22D C23D 119.3(19) . . ?
C57D C22D C23D 100.9(17) . . ?
C55D C23D C24D 122(2) . . ?
C55D C23D C22D 115.5(18) . . ?
C24D C23D C22D 112.4(17) . . ?
C23D C24D C60D 115.8(18) . . ?
C23D C24D C25D 124.6(18) . . ?
C60D C24D C25D 109.3(16) . . ?
C59D C25D C26D 114.3(18) . . ?
C59D C25D C24D 122.9(18) . . ?
C26D C25D C24D 107.2(16) . . ?
C25D C26D C7D 122.4(17) . . ?
C25D C26D C27D 107.1(16) . . ?
C7D C26D C27D 117.9(17) . . ?
C28D C27D C60D 125.2(17) . . ?
C28D C27D C26D 113.6(18) . . ?
C60D C27D C26D 109.6(15) . . ?
C27D C28D C29D 129.7(19) . . ?
C27D C28D C52D 117.4(17) . . ?
C29D C28D C52D 100.8(15) . . ?
C8D C29D C30D 121.6(15) . . ?
C8D C29D C28D 115.3(16) . . ?
C30D C29D C28D 112.2(15) . . ?
C35D C30D C29D 122.9(16) . . ?
C35D C30D C31D 114.5(16) . . ?
C29D C30D C31D 111.5(15) . . ?
C32D C31D C30D 123.6(17) . . ?
C32D C31D C52D 121.9(17) . . ?
C30D C31D C52D 101.3(14) . . ?
C31D C32D C33D 119.2(18) . . ?
C31D C32D C49D 122.5(18) . . ?
C33D C32D C49D 105.3(17) . . ?
C34D C33D C32D 120(2) . . ?
C34D C33D C42D 119.1(18) . . ?
C32D C33D C42D 110.1(18) . . ?
C33D C34D C35D 124.1(19) . . ?
C33D C34D C36D 129.8(19) . . ?
C35D C34D C36D 94.9(16) . . ?
C30D C35D C10D 114.8(16) . . ?
C30D C35D C34D 118.0(17) . . ?
C10D C35D C34D 115.8(16) . . ?
C37D C36D C11D 113(2) . . ?
C37D C36D C34D 111.5(19) . . ?
C11D C36D C34D 121(2) . . ?
C36D C37D C38D 122(2) . . ?
C36D C37D C41D 117.6(19) . . ?
C38D C37D C41D 105.1(17) . . ?
C13D C38D C39D 119.3(16) . . ?
C13D C38D C37D 120.3(18) . . ?
C39D C38D C37D 108.2(16) . . ?
C16D C39D C38D 120.6(17) . . ?
C16D C39D C40D 116.8(18) . . ?
C38D C39D C40D 112.3(16) . . ?
C48D C40D C39D 114.3(19) . . ?
C48D C40D C41D 126(2) . . ?
C39D C40D C41D 102.9(16) . . ?
C42D C41D C40D 109.7(19) . . ?
C42D C41D C37D 127.9(19) . . ?
C40D C41D C37D 111.5(16) . . ?
C41D C42D C43D 126(2) . . ?
C41D C42D C33D 114.0(19) . . ?
C43D C42D C33D 108.9(18) . . ?
C44D C43D C42D 122(2) . . ?
C44D C43D C49D 120(2) . . ?
C42D C43D C49D 100.6(17) . . ?
C43D C44D C45D 122(2) . . ?
C43D C44D C48D 119(2) . . ?
C45D C44D C48D 112.0(19) . . ?
C58D C45D C44D 114(2) . . ?
C58D C45D C46D 126(2) . . ?
C44D C45D C46D 103.5(19) . . ?
C56D C46D C47D 119.8(19) . . ?
C56D C46D C45D 119(2) . . ?
C47D C46D C45D 108.7(19) . . ?
C17D C47D C48D 118(2) . . ?
C17D C47D C46D 122.0(19) . . ?
C48D C47D C46D 107.7(18) . . ?
C47D C48D C44D 108.1(19) . . ?
C47D C48D C40D 126(2) . . ?
C44D C48D C40D 116(2) . . ?
C50D C49D C32D 113.9(19) . . ?
C50D C49D C43D 121.0(17) . . ?
C32D C49D C43D 115.2(17) . . ?
C49D C50D C51D 130(2) . . ?
C49D C50D C58D 113.4(18) . . ?
C51D C50D C58D 101.4(17) . . ?
C53D C51D C50D 114.3(16) . . ?
C53D C51D C52D 118.6(16) . . ?
C50D C51D C52D 116.6(17) . . ?
C51D C52D C28D 119.5(17) . . ?
C51D C52D C31D 114.2(16) . . ?
C28D C52D C31D 114.1(16) . . ?
C51D C53D C60D 125.4(16) . . ?
C51D C53D C54D 109.2(15) . . ?
C60D C53D C54D 113.0(16) . . ?
C55D C54D C53D 123.7(18) . . ?
C55D C54D C58D 121.4(19) . . ?
C53D C54D C58D 101.0(15) . . ?
C54D C55D C23D 121(2) . . ?
C54D C55D C56D 124(2) . . ?
C23D C55D C56D 101.1(17) . . ?
C46D C56D C57D 120.9(19) . . ?
C46D C56D C55D 116(2) . . ?
C57D C56D C55D 112.2(18) . . ?
C22D C57D C18D 119(2) . . ?
C22D C57D C56D 110.1(18) . . ?
C18D C57D C56D 119.2(19) . . ?
C45D C58D C50D 129(2) . . ?
C45D C58D C54D 111.3(19) . . ?
C50D C58D C54D 114.0(18) . . ?
C25D C59D C2D 125(2) . . ?
C25D C59D C21D 110.5(18) . . ?
C2D C59D C21D 116.8(17) . . ?
C53D C60D C24D 124.2(18) . . ?
C53D C60D C27D 113.7(15) . . ?
C24D C60D C27D 106.6(15) . . ?
C2E C1E C6E 117(2) . . ?
C2E C1E C7E 118(2) . . ?
C6E C1E C7E 111(2) . . ?
C1E C2E C3E 131(2) . . ?
C1E C2E C59E 122(2) . . ?
C3E C2E C59E 91.3(17) . . ?
C20E C3E C4E 108(2) . . ?
C20E C3E C2E 122(2) . . ?
C4E C3E C2E 119(2) . . ?
C14E C4E C3E 141(2) . . ?
C14E C4E C5E 95.8(16) . . ?
C3E C4E C5E 106.8(19) . . ?
C6E C5E C12E 103(2) . . ?
C6E C5E C4E 133(3) . . ?
C12E C5E C4E 118(2) . . ?
C5E C6E C1E 113(2) . . ?
C5E C6E C9E 136(3) . . ?
C1E C6E C9E 101(2) . . ?
C8E C7E C26E 120(2) . . ?
C8E C7E C1E 110(2) . . ?
C26E C7E C1E 116(2) . . ?
C29E C8E C7E 126(3) . . ?
C29E C8E C9E 120(3) . . ?
C7E C8E C9E 103(2) . . ?
C10E C9E C6E 115(2) . . ?
C10E C9E C8E 122(2) . . ?
C6E C9E C8E 114(2) . . ?
C9E C10E C35E 119(2) . . ?
C9E C10E C11E 113(2) . . ?
C35E C10E C11E 108.8(18) . . ?
C12E C11E C36E 125(3) . . ?
C12E C11E C10E 125(2) . . ?
C36E C11E C10E 97.3(19) . . ?
C11E C12E C5E 126(2) . . ?
C11E C12E C13E 124(2) . . ?
C5E C12E C13E 93.6(17) . . ?
C14E C13E C38E 119.8(17) . . ?
C14E C13E C12E 116.2(15) . . ?
C38E C13E C12E 111.9(16) . . ?
C13E C14E C4E 116.2(15) . . ?
C13E C14E C15E 118.0(15) . . ?
C4E C14E C15E 112.3(15) . . ?
C16E C15E C14E 121.5(16) . . ?
C16E C15E C19E 116.5(15) . . ?
C14E C15E C19E 109.0(14) . . ?
C39E C16E C17E 123(2) . . ?
C39E C16E C15E 120(2) . . ?
C17E C16E C15E 101.3(17) . . ?
C47E C17E C18E 119(2) . . ?
C47E C17E C16E 123(2) . . ?
C18E C17E C16E 109.6(18) . . ?
C57E C18E C19E 112.3(19) . . ?
C57E C18E C17E 121(2) . . ?
C19E C18E C17E 115.4(19) . . ?
C20E C19E C18E 122.0(19) . . ?
C20E C19E C15E 128.9(18) . . ?
C18E C19E C15E 96.7(14) . . ?
C3E C20E C19E 120(2) . . ?
C3E C20E C21E 108.1(19) . . ?
C19E C20E C21E 122(2) . . ?
C22E C21E C20E 113(2) . . ?
C22E C21E C59E 133(3) . . ?
C20E C21E C59E 97.5(18) . . ?
C21E C22E C57E 127(2) . . ?
C21E C22E C23E 119(2) . . ?
C57E C22E C23E 102.3(18) . . ?
C55E C23E C24E 126(2) . . ?
C55E C23E C22E 111.7(18) . . ?
C24E C23E C22E 108.6(17) . . ?
C23E C24E C60E 113.0(17) . . ?
C23E C24E C25E 126.1(18) . . ?
C60E C24E C25E 108.3(16) . . ?
C59E C25E C26E 113(2) . . ?
C59E C25E C24E 124(2) . . ?
C26E C25E C24E 109.9(17) . . ?
C25E C26E C7E 127(2) . . ?
C25E C26E C27E 104.0(16) . . ?
C7E C26E C27E 116.9(19) . . ?
C28E C27E C60E 122.9(17) . . ?
C28E C27E C26E 114.1(17) . . ?
C60E C27E C26E 110.6(16) . . ?
C27E C28E C52E 118.8(19) . . ?
C27E C28E C29E 130(2) . . ?
C52E C28E C29E 98.8(17) . . ?
C8E C29E C30E 118(3) . . ?
C8E C29E C28E 113(2) . . ?
C30E C29E C28E 114(2) . . ?
C35E C30E C31E 114.9(19) . . ?
C35E C30E C29E 125(2) . . ?
C31E C30E C29E 108.8(18) . . ?
C32E C31E C30E 119.4(19) . . ?
C32E C31E C52E 128(2) . . ?
C30E C31E C52E 101.5(16) . . ?
C33E C32E C31E 124(2) . . ?
C33E C32E C49E 106(2) . . ?
C31E C32E C49E 117(2) . . ?
C34E C33E C32E 117(2) . . ?
C34E C33E C42E 120(3) . . ?
C32E C33E C42E 109(2) . . ?
C33E C34E C35E 125(2) . . ?
C33E C34E C36E 131(2) . . ?
C35E C34E C36E 94.2(17) . . ?
C30E C35E C10E 115(2) . . ?
C30E C35E C34E 120(2) . . ?
C10E C35E C34E 116(2) . . ?
C11E C36E C37E 114(2) . . ?
C11E C36E C34E 123(2) . . ?
C37E C36E C34E 111(2) . . ?
C36E C37E C38E 122(2) . . ?
C36E C37E C41E 116(2) . . ?
C38E C37E C41E 109.0(18) . . ?
C37E C38E C39E 105.2(18) . . ?
C37E C38E C13E 122(2) . . ?
C39E C38E C13E 122(2) . . ?
C16E C39E C38E 118.4(19) . . ?
C16E C39E C40E 115.4(19) . . ?
C38E C39E C40E 114.8(18) . . ?
C48E C40E C41E 127(2) . . ?
C48E C40E C39E 117(2) . . ?
C41E C40E C39E 101.3(17) . . ?
C42E C41E C40E 106(2) . . ?
C42E C41E C37E 129(2) . . ?
C40E C41E C37E 109.5(17) . . ?
C41E C42E C43E 131(2) . . ?
C41E C42E C33E 111(2) . . ?
C43E C42E C33E 109.5(18) . . ?
C44E C43E C42E 118(2) . . ?
C44E C43E C49E 127(2) . . ?
C42E C43E C49E 99.8(17) . . ?
C43E C44E C45E 118(2) . . ?
C43E C44E C48E 121(3) . . ?
C45E C44E C48E 112(2) . . ?
C58E C45E C44E 113(2) . . ?
C58E C45E C46E 133(3) . . ?
C44E C45E C46E 103(2) . . ?
C56E C46E C45E 120(3) . . ?
C56E C46E C47E 118(2) . . ?
C45E C46E C47E 110(2) . . ?
C17E C47E C48E 116(3) . . ?
C17E C47E C46E 121(3) . . ?
C48E C47E C46E 106(2) . . ?
C47E C48E C44E 109(2) . . ?
C47E C48E C40E 124(3) . . ?
C44E C48E C40E 116(3) . . ?
C50E C49E C32E 111(2) . . ?
C50E C49E C43E 119(2) . . ?
C32E C49E C43E 116(2) . . ?
C49E C50E C51E 142(2) . . ?
C49E C50E C58E 110.5(19) . . ?
C51E C50E C58E 99.1(15) . . ?
C53E C51E C50E 116.8(16) . . ?
C53E C51E C52E 120.8(16) . . ?
C50E C51E C52E 109.5(14) . . ?
C28E C52E C51E 119.0(17) . . ?
C28E C52E C31E 116.1(16) . . ?
C51E C52E C31E 113.2(15) . . ?
C51E C53E C60E 123.8(18) . . ?
C51E C53E C54E 112.2(15) . . ?
C60E C53E C54E 111.8(16) . . ?
C55E C54E C53E 125.6(19) . . ?
C55E C54E C58E 123(2) . . ?
C53E C54E C58E 98.7(15) . . ?
C54E C55E C23E 117(2) . . ?
C54E C55E C56E 129(2) . . ?
C23E C55E C56E 104.9(17) . . ?
C46E C56E C57E 125(2) . . ?
C46E C56E C55E 110(2) . . ?
C57E C56E C55E 110.9(19) . . ?
C22E C57E C18E 123(2) . . ?
C22E C57E C56E 110(2) . . ?
C18E C57E C56E 115(2) . . ?
C45E C58E C54E 104(2) . . ?
C45E C58E C50E 132(3) . . ?
C54E C58E C50E 112.9(19) . . ?
C25E C59E C21E 107(2) . . ?
C25E C59E C2E 124(2) . . ?
C21E C59E C2E 120(2) . . ?
C53E C60E C24E 125.1(19) . . ?
C53E C60E C27E 114.6(17) . . ?
C24E C60E C27E 107.1(16) . . ?
C2F C1F C6F 126(2) . . ?
C2F C1F C7F 114(2) . . ?
C6F C1F C7F 108(2) . . ?
C1F C2F C3F 122(2) . . ?
C1F C2F C59F 131(2) . . ?
C3F C2F C59F 93.7(17) . . ?
C20F C3F C4F 109(2) . . ?
C20F C3F C2F 117.8(19) . . ?
C4F C3F C2F 119(2) . . ?
C14F C4F C3F 135(2) . . ?
C14F C4F C5F 97.5(19) . . ?
C3F C4F C5F 113.2(19) . . ?
C6F C5F C12F 103(2) . . ?
C6F C5F C4F 128(2) . . ?
C12F C5F C4F 118(2) . . ?
C5F C6F C1F 112(2) . . ?
C5F C6F C9F 133(3) . . ?
C1F C6F C9F 101(2) . . ?
C8F C7F C26F 123(2) . . ?
C8F C7F C1F 113.6(18) . . ?
C26F C7F C1F 112.3(19) . . ?
C29F C8F C7F 124(2) . . ?
C29F C8F C9F 122(2) . . ?
C7F C8F C9F 100.5(18) . . ?
C10F C9F C8F 115(2) . . ?
C10F C9F C6F 118(2) . . ?
C8F C9F C6F 116(2) . . ?
C9F C10F C35F 127(2) . . ?
C9F C10F C11F 110(2) . . ?
C35F C10F C11F 111(2) . . ?
C12F C11F C36F 125(2) . . ?
C12F C11F C10F 129(2) . . ?
C36F C11F C10F 95.9(17) . . ?
C11F C12F C5F 125(2) . . ?
C11F C12F C13F 122(2) . . ?
C5F C12F C13F 96.8(18) . . ?
C14F C13F C38F 122(2) . . ?
C14F C13F C12F 111(2) . . ?
C38F C13F C12F 116(2) . . ?
C4F C14F C13F 116(2) . . ?
C4F C14F C15F 113(2) . . ?
C13F C14F C15F 120(3) . . ?
C14F C15F C16F 117(2) . . ?
C14F C15F C19F 113(2) . . ?
C16F C15F C19F 119(2) . . ?
C39F C16F C17F 126(2) . . ?
C39F C16F C15F 124(2) . . ?
C17F C16F C15F 97.8(18) . . ?
C47F C17F C18F 118(2) . . ?
C47F C17F C16F 118(2) . . ?
C18F C17F C16F 111.3(19) . . ?
C57F C18F C17F 115.6(19) . . ?
C57F C18F C19F 118.5(19) . . ?
C17F C18F C19F 118.3(18) . . ?
C20F C19F C18F 127.2(19) . . ?
C20F C19F C15F 123.9(19) . . ?
C18F C19F C15F 93.7(16) . . ?
C3F C20F C19F 124(2) . . ?
C3F C20F C21F 112.2(19) . . ?
C19F C20F C21F 111.3(19) . . ?
C22F C21F C20F 121(2) . . ?
C22F C21F C59F 135(3) . . ?
C20F C21F C59F 95.8(18) . . ?
C21F C22F C57F 128(2) . . ?
C21F C22F C23F 114(2) . . ?
C57F C22F C23F 101.0(18) . . ?
C24F C23F C55F 125.7(19) . . ?
C24F C23F C22F 112.2(17) . . ?
C55F C23F C22F 115.1(17) . . ?
C23F C24F C60F 117.3(18) . . ?
C23F C24F C25F 128(2) . . ?
C60F C24F C25F 99.9(16) . . ?
C59F C25F C26F 111(2) . . ?
C59F C25F C24F 119(2) . . ?
C26F C25F C24F 117(2) . . ?
C25F C26F C7F 132(2) . . ?
C25F C26F C27F 100.5(17) . . ?
C7F C26F C27F 115.4(19) . . ?
C28F C27F C26F 114.8(19) . . ?
C28F C27F C60F 121(2) . . ?
C26F C27F C60F 110.2(17) . . ?
C27F C28F C29F 130(2) . . ?
C27F C28F C52F 119(2) . . ?
C29F C28F C52F 98.8(17) . . ?
C8F C29F C30F 122(2) . . ?
C8F C29F C28F 113(2) . . ?
C30F C29F C28F 113.1(18) . . ?
C29F C30F C35F 118(2) . . ?
C29F C30F C31F 113.7(18) . . ?
C35F C30F C31F 116.3(19) . . ?
C32F C31F C30F 126.0(19) . . ?
C32F C31F C52F 125(2) . . ?
C30F C31F C52F 98.5(16) . . ?
C31F C32F C49F 119(2) . . ?
C31F C32F C33F 115(2) . . ?
C49F C32F C33F 109(2) . . ?
C34F C33F C32F 122(3) . . ?
C34F C33F C42F 123(3) . . ?
C32F C33F C42F 104(2) . . ?
C33F C34F C35F 126(3) . . ?
C33F C34F C36F 128(3) . . ?
C35F C34F C36F 93.2(18) . . ?
C10F C35F C30F 116(2) . . ?
C10F C35F C34F 116(2) . . ?
C30F C35F C34F 114(2) . . ?
C37F C36F C11F 114(2) . . ?
C37F C36F C34F 109(2) . . ?
C11F C36F C34F 123(2) . . ?
C36F C37F C38F 125(2) . . ?
C36F C37F C41F 123(2) . . ?
C38F C37F C41F 101.5(17) . . ?
C13F C38F C37F 116(2) . . ?
C13F C38F C39F 121(2) . . ?
C37F C38F C39F 109.2(19) . . ?
C16F C39F C40F 116(2) . . ?
C16F C39F C38F 116(2) . . ?
C40F C39F C38F 113.0(19) . . ?
C48F C40F C39F 117(2) . . ?
C48F C40F C41F 136(2) . . ?
C39F C40F C41F 99.6(17) . . ?
C42F C41F C40F 104(2) . . ?
C42F C41F C37F 124(3) . . ?
C40F C41F C37F 115.3(19) . . ?
C41F C42F C43F 124(3) . . ?
C41F C42F C33F 113(2) . . ?
C43F C42F C33F 113(2) . . ?
C44F C43F C42F 129(2) . . ?
C44F C43F C49F 119(2) . . ?
C42F C43F C49F 98.0(18) . . ?
C43F C44F C45F 122(2) . . ?
C43F C44F C48F 116(2) . . ?
C45F C44F C48F 110.2(19) . . ?
C58F C45F C44F 116(2) . . ?
C58F C45F C46F 131(2) . . ?
C44F C45F C46F 101.0(18) . . ?
C56F C46F C45F 120(2) . . ?
C56F C46F C47F 115(2) . . ?
C45F C46F C47F 115.2(19) . . ?
C17F C47F C48F 121(2) . . ?
C17F C47F C46F 126(2) . . ?
C48F C47F C46F 100.7(17) . . ?
C47F C48F C44F 112.6(18) . . ?
C47F C48F C40F 122(2) . . ?
C44F C48F C40F 110.5(19) . . ?
C50F C49F C32F 115(2) . . ?
C50F C49F C43F 121(2) . . ?
C32F C49F C43F 115(2) . . ?
C49F C50F C51F 133(2) . . ?
C49F C50F C58F 116(2) . . ?
C51F C50F C58F 100.1(18) . . ?
C53F C51F C52F 117(3) . . ?
C53F C51F C50F 115(2) . . ?
C52F C51F C50F 113(2) . . ?
C51F C52F C28F 120(2) . . ?
C51F C52F C31F 114(2) . . ?
C28F C52F C31F 116(2) . . ?
C51F C53F C60F 127(2) . . ?
C51F C53F C54F 109.1(19) . . ?
C60F C53F C54F 114.4(19) . . ?
C55F C54F C58F 123(2) . . ?
C55F C54F C53F 127(2) . . ?
C58F C54F C53F 100.0(17) . . ?
C54F C55F C23F 115(2) . . ?
C54F C55F C56F 128(2) . . ?
C23F C55F C56F 101.1(18) . . ?
C46F C56F C57F 122(2) . . ?
C46F C56F C55F 111(2) . . ?
C57F C56F C55F 112(2) . . ?
C22F C57F C18F 113(2) . . ?
C22F C57F C56F 111(2) . . ?
C18F C57F C56F 122(2) . . ?
C45F C58F C50F 125(2) . . ?
C45F C58F C54F 106(2) . . ?
C50F C58F C54F 116(2) . . ?
C25F C59F C2F 119(2) . . ?
C25F C59F C21F 110(2) . . ?
C2F C59F C21F 120(2) . . ?
C53F C60F C24F 120(2) . . ?
C53F C60F C27F 116(2) . . ?
C24F C60F C27F 112.1(17) . . ?
C2H C1H C6H 120.0 . . ?
C2H C1H C7H 124(5) . . ?
C6H C1H C7H 116(5) . . ?
C3H C2H C1H 120.0 . . ?
C3H C2H H2H 120.0 . . ?
C1H C2H H2H 120.0 . . ?
C2H C3H C4H 120.0 . . ?
C2H C3H H3H 120.0 . . ?
C4H C3H H3H 120.0 . . ?
C5H C4H C3H 120.0 . . ?
C5H C4H H4H 120.0 . . ?
C3H C4H H4H 120.0 . . ?
C4H C5H C6H 120.0 . . ?
C4H C5H H5H 120.0 . . ?
C6H C5H H5H 120.0 . . ?
C5H C6H C1H 120.0 . . ?
C5H C6H H6H 120.0 . . ?
C1H C6H H6H 120.0 . . ?
C1H C7H H7H1 121.1 . . ?
C1H C7H H7H2 99.6 . . ?
H7H1 C7H H7H2 109.5 . . ?
C1H C7H H7H3 107.1 . . ?
H7H1 C7H H7H3 109.4 . . ?
H7H2 C7H H7H3 109.5 . . ?
C2I C1I C6I 120.0 . . ?
C2I C1I C7I 119(5) . . ?
C6I C1I C7I 121(5) . . ?
C1I C2I C3I 120.0 . . ?
C1I C2I H2I 120.0 . . ?
C3I C2I H2I 120.0 . . ?
C4I C3I C2I 120.0 . . ?
C4I C3I H3I 120.0 . . ?
C2I C3I H3I 120.0 . . ?
C3I C4I C5I 120.0 . . ?
C3I C4I H4I 120.0 . . ?
C5I C4I H4I 120.0 . . ?
C6I C5I C4I 120.0 . . ?
C6I C5I H5I 120.0 . . ?
C4I C5I H5I 120.0 . . ?
C5I C6I C1I 120.0 . . ?
C5I C6I H6I 120.0 . . ?
C1I C6I H6I 120.0 . . ?
C1I C7I H7I1 116.0 . . ?
C1I C7I H7I2 110.0 . . ?
H7I1 C7I H7I2 109.4 . . ?
C1I C7I H7I3 102.1 . . ?
H7I1 C7I H7I3 109.5 . . ?
H7I2 C7I H7I3 109.5 . . ?
C2J C1J C6J 120.0 . . ?
C2J C1J C7J 119(3) . . ?
C6J C1J C7J 121(3) . . ?
C1J C2J C3J 120.0 . . ?
C1J C2J H2J 120.0 . . ?
C3J C2J H2J 120.0 . . ?
C4J C3J C2J 120.0 . . ?
C4J C3J H3J 120.0 . . ?
C2J C3J H3J 120.0 . . ?
C3J C4J C5J 120.0 . . ?
C3J C4J H4J 120.0 . . ?
C5J C4J H4J 120.0 . . ?
C4J C5J C6J 120.0 . . ?
C4J C5J H5J 120.0 . . ?
C6J C5J H5J 120.0 . . ?
C5J C6J C1J 120.0 . . ?
C5J C6J H6J 120.0 . . ?
C1J C6J H6J 120.0 . . ?
C1J C7J H7J1 112.8 . . ?
C1J C7J H7J2 106.7 . . ?
H7J1 C7J H7J2 109.5 . . ?
C1J C7J H7J3 108.8 . . ?
H7J1 C7J H7J3 109.5 . . ?
H7J2 C7J H7J3 109.5 . . ?
C2K C1K C6K 120.0 . . ?
C2K C1K C7K 128(3) . . ?
C6K C1K C7K 112(3) . . ?
C3K C2K C1K 120.0 . . ?
C3K C2K H2K 120.0 . . ?
C1K C2K H2K 120.0 . . ?
C2K C3K C4K 120.0 . . ?
C2K C3K H3K 120.0 . . ?
C4K C3K H3K 120.0 . . ?
C3K C4K C5K 120.0 . . ?
C3K C4K H4K 120.0 . . ?
C5K C4K H4K 120.0 . . ?
C6K C5K C4K 120.0 . . ?
C6K C5K H5K 120.0 . . ?
C4K C5K H5K 120.0 . . ?
C5K C6K C1K 120.0 . . ?
C5K C6K H6K 120.0 . . ?
C1K C6K H6K 120.0 . . ?
C1K C7K H7K1 106.7 . . ?
C1K C7K H7K2 106.7 . . ?
H7K1 C7K H7K2 109.5 . . ?
C1K C7K H7K3 114.9 . . ?
H7K1 C7K H7K3 109.5 . . ?
H7K2 C7K H7K3 109.5 . . ?
C2L C1L C6L 120.0 . . ?
C2L C1L C7L 118(2) . . ?
C6L C1L C7L 122(2) . . ?
C1L C2L C3L 120.0 . . ?
C1L C2L H2L 120.0 . . ?
C3L C2L H2L 120.0 . . ?
C4L C3L C2L 120.0 . . ?
C4L C3L H3L 120.0 . . ?
C2L C3L H3L 120.0 . . ?
C3L C4L C5L 120.0 . . ?
C3L C4L H4L 120.0 . . ?
C5L C4L H4L 120.0 . . ?
C4L C5L C6L 120.0 . . ?
C4L C5L H5L 120.0 . . ?
C6L C5L H5L 120.0 . . ?
C5L C6L C1L 120.0 . . ?
C5L C6L H6L 120.0 . . ?
C1L C6L H6L 120.0 . . ?
C1L C7L H7L1 114.1 . . ?
C1L C7L H7L2 93.3 . . ?
H7L1 C7L H7L2 109.5 . . ?
C1L C7L H7L3 119.6 . . ?
H7L1 C7L H7L3 109.5 . . ?
H7L2 C7L H7L3 109.5 . . ?
C2M C1M C6M 120.0 . . ?
C2M C1M C7M 118(3) . . ?
C6M C1M C7M 122(3) . . ?
C1M C2M C3M 120.0 . . ?
C1M C2M H2M 120.0 . . ?
C3M C2M H2M 120.0 . . ?
C2M C3M C4M 120.0 . . ?
C2M C3M H3M 120.0 . . ?
C4M C3M H3M 120.0 . . ?
C5M C4M C3M 120.0 . . ?
C5M C4M H4M 120.0 . . ?
C3M C4M H4M 120.0 . . ?
C6M C5M C4M 120.0 . . ?
C6M C5M H5M 120.0 . . ?
C4M C5M H5M 120.0 . . ?
C5M C6M C1M 120.00(6) . . ?
C5M C6M H6M 120.0 . . ?
C1M C6M H6M 120.0 . . ?
C1M C7M H7M1 110.7 . . ?
C1M C7M H7M2 106.9 . . ?
H7M1 C7M H7M2 109.5 . . ?
C1M C7M H7M3 110.7 . . ?
H7M1 C7M H7M3 109.5 . . ?
H7M2 C7M H7M3 109.5 . . ?
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
C1A C2A 1.371(11) . ?
C1A C2B 1.480(12) . ?
C1A C3A 1.489(11) . ?
C2A C1B 1.462(11) 11 ?
C2A C10A 1.483(11) . ?
C3A C4A 1.385(11) . ?
C3A C11A 1.386(11) . ?
C4A C5A 1.387(13) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.403(11) . ?
C5A H5A 0.9500 . ?
C6A C12A 1.432(11) . ?
C6A C13A 1.476(12) . ?
C7A C8A 1.396(11) . ?
C7A C12A 1.444(11) . ?
C7A C20A 1.457(12) . ?
C8A C9A 1.403(12) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.401(11) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.411(12) . ?
C11A C12A 1.399(12) . ?
C13A C14A 1.377(12) . ?
C13A C21A 1.444(11) . ?
C14A C15A 1.419(13) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.386(13) . ?
C15A C23A 1.522(12) . ?
C16A C22A 1.453(12) . ?
C16A H16A 0.9500 . ?
C17A C22A 1.374(12) . ?
C17A C18A 1.444(12) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.392(12) . ?
C18A C27A 1.551(12) . ?
C19A C20A 1.409(11) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.429(11) . ?
C21A C22A 1.420(12) . ?
C23A C26A 1.50(2) . ?
C23A C26X 1.52(3) . ?
C23A C24X 1.52(2) . ?
C23A C24A 1.54(2) . ?
C23A C25A 1.57(2) . ?
C23A C25X 1.60(2) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C24X H247 0.9800 . ?
C24X H248 0.9800 . ?
C24X H249 0.9800 . ?
C25X H257 0.9800 . ?
C25X H258 0.9800 . ?
C25X H259 0.9800 . ?
C26X H267 0.9800 . ?
C26X H268 0.9800 . ?
C26X H269 0.9800 . ?
C27A C29A 1.502(15) . ?
C27A C28A 1.517(13) . ?
C27A C30A 1.550(14) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C1B C2B 1.383(11) . ?
C1B C3B 1.450(12) . ?
C1B C2A 1.462(11) 11 ?
C2B C10B 1.479(11) . ?
C3B C4B 1.415(11) . ?
C3B C11B 1.416(12) . ?
C4B C5B 1.397(12) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.416(12) . ?
C5B H5B 0.9500 . ?
C6B C12B 1.424(11) . ?
C6B C13B 1.497(11) . ?
C7B C8B 1.413(11) . ?
C7B C12B 1.423(11) . ?
C7B C20B 1.460(11) . ?
C8B C9B 1.441(11) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.339(12) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.437(11) . ?
C11B C12B 1.374(12) . ?
C13B C14B 1.368(12) . ?
C13B C21B 1.422(12) . ?
C14B C15B 1.448(14) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.314(15) . ?
C15B C23B 1.569(14) . ?
C16B C22B 1.433(13) . ?
C16B H15B 0.9500 . ?
C17B C18B 1.393(13) . ?
C17B C22B 1.427(14) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.430(12) . ?
C18B C27B 1.514(13) . ?
C19B C20B 1.380(12) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.423(12) . ?
C21B C22B 1.422(12) . ?
C23B C25B 1.420(19) . ?
C23B C24B 1.557(19) . ?
C23B C26B 1.61(2) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9799 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B C29B 1.503(16) . ?
C27B C30B 1.513(13) . ?
C27B C28B 1.611(16) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C1G C2G 1.395(13) . ?
C1G C6G 1.408(15) . ?
C1G C7G 1.489(16) . ?
C2G C3G 1.395(16) . ?
C2G H2G 0.9500 . ?
C3G C4G 1.420(17) . ?
C3G H3G 0.9500 . ?
C4G C5G 1.337(15) . ?
C4G H4G 0.9500 . ?
C5G C6G 1.384(16) . ?
C5G H5G 0.9500 . ?
C6G H6G 0.9500 . ?
C7G H7G1 0.9800 . ?
C7G H7G2 0.9800 . ?
C7G H7G3 0.9800 . ?
C1C C2C 1.350(14) . ?
C1C C6C 1.427(16) . ?
C1C C7C 1.491(15) . ?
C2C C3C 1.468(14) . ?
C2C C59C 1.486(16) . ?
C3C C4C 1.388(14) . ?
C3C C20C 1.396(14) . ?
C4C C14C 1.398(15) . ?
C4C C5C 1.496(17) . ?
C5C C6C 1.385(17) . ?
C5C C12C 1.467(16) . ?
C6C C9C 1.507(16) . ?
C7C C8C 1.404(16) . ?
C7C C26C 1.452(16) . ?
C8C C29C 1.377(15) . ?
C8C C9C 1.456(16) . ?
C9C C10C 1.348(17) . ?
C10C C35C 1.440(16) . ?
C10C C11C 1.490(17) . ?
C11C C12C 1.325(17) . ?
C11C C36C 1.419(18) . ?
C12C C13C 1.444(16) . ?
C13C C14C 1.399(16) . ?
C13C C38C 1.410(17) . ?
C14C C15C 1.393(15) . ?
C15C C19C 1.480(15) . ?
C15C C16C 1.513(16) . ?
C16C C39C 1.341(16) . ?
C16C C17C 1.457(16) . ?
C17C C47C 1.372(15) . ?
C17C C18C 1.434(15) . ?
C18C C57C 1.428(16) . ?
C18C C19C 1.443(14) . ?
C19C C20C 1.377(14) . ?
C20C C21C 1.441(15) . ?
C21C C22C 1.354(16) . ?
C21C C59C 1.524(17) . ?
C22C C57C 1.407(17) . ?
C22C C23C 1.503(16) . ?
C23C C55C 1.393(16) . ?
C23C C24C 1.406(16) . ?
C24C C60C 1.452(16) . ?
C24C C25C 1.486(17) . ?
C25C C59C 1.369(17) . ?
C25C C26C 1.438(16) . ?
C26C C27C 1.488(16) . ?
C27C C28C 1.312(16) . ?
C27C C60C 1.489(15) . ?
C28C C29C 1.434(16) . ?
C28C C52C 1.499(16) . ?
C29C C30C 1.412(16) . ?
C30C C35C 1.432(16) . ?
C30C C31C 1.449(15) . ?
C31C C32C 1.395(15) . ?
C31C C52C 1.490(16) . ?
C32C C33C 1.398(16) . ?
C32C C49C 1.435(15) . ?
C33C C34C 1.325(16) . ?
C33C C42C 1.491(17) . ?
C34C C35C 1.453(17) . ?
C34C C36C 1.468(17) . ?
C36C C37C 1.424(18) . ?
C37C C38C 1.447(17) . ?
C37C C41C 1.476(17) . ?
C38C C39C 1.475(16) . ?
C39C C40C 1.474(16) . ?
C40C C48C 1.417(15) . ?
C40C C41C 1.477(16) . ?
C41C C42C 1.354(16) . ?
C42C C43C 1.464(17) . ?
C43C C44C 1.364(16) . ?
C43C C49C 1.480(15) . ?
C44C C45C 1.428(15) . ?
C44C C48C 1.451(14) . ?
C45C C58C 1.392(16) . ?
C45C C46C 1.492(17) . ?
C46C C56C 1.322(17) . ?
C46C C47C 1.486(16) . ?
C47C C48C 1.424(15) . ?
C49C C50C 1.365(14) . ?
C50C C51C 1.418(15) . ?
C50C C58C 1.450(15) . ?
C51C C52C 1.389(17) . ?
C51C C53C 1.413(16) . ?
C53C C60C 1.356(15) . ?
C53C C54C 1.443(15) . ?
C54C C55C 1.333(15) . ?
C54C C58C 1.465(14) . ?
C55C C56C 1.483(16) . ?
C56C C57C 1.470(17) . ?
C1D C2D 1.35(2) . ?
C1D C6D 1.45(2) . ?
C1D C7D 1.49(2) . ?
C2D C3D 1.47(2) . ?
C2D C59D 1.47(2) . ?
C3D C20D 1.37(2) . ?
C3D C4D 1.43(2) . ?
C4D C14D 1.39(2) . ?
C4D C5D 1.54(3) . ?
C5D C6D 1.41(3) . ?
C5D C12D 1.46(2) . ?
C6D C9D 1.48(2) . ?
C7D C8D 1.39(2) . ?
C7D C26D 1.48(2) . ?
C8D C29D 1.37(2) . ?
C8D C9D 1.47(2) . ?
C9D C10D 1.36(2) . ?
C10D C35D 1.45(2) . ?
C10D C11D 1.51(2) . ?
C11D C12D 1.32(2) . ?
C11D C36D 1.42(2) . ?
C12D C13D 1.46(2) . ?
C13D C14D 1.38(2) . ?
C13D C38D 1.44(2) . ?
C14D C15D 1.43(2) . ?
C15D C16D 1.50(2) . ?
C15D C19D 1.51(2) . ?
C16D C39D 1.35(2) . ?
C16D C17D 1.45(2) . ?
C17D C47D 1.35(2) . ?
C17D C18D 1.43(2) . ?
C18D C57D 1.44(2) . ?
C18D C19D 1.44(2) . ?
C19D C20D 1.38(2) . ?
C20D C21D 1.49(2) . ?
C21D C22D 1.34(2) . ?
C21D C59D 1.52(3) . ?
C22D C57D 1.40(2) . ?
C22D C23D 1.57(2) . ?
C23D C55D 1.38(2) . ?
C23D C24D 1.39(2) . ?
C24D C60D 1.45(2) . ?
C24D C25D 1.53(2) . ?
C25D C59D 1.38(2) . ?
C25D C26D 1.46(2) . ?
C26D C27D 1.50(2) . ?
C27D C28D 1.32(2) . ?
C27D C60D 1.49(2) . ?
C28D C29D 1.47(2) . ?
C28D C52D 1.48(2) . ?
C29D C30D 1.43(2) . ?
C30D C35D 1.43(2) . ?
C30D C31D 1.44(2) . ?
C31D C32D 1.38(2) . ?
C31D C52D 1.52(2) . ?
C32D C33D 1.38(2) . ?
C32D C49D 1.41(2) . ?
C33D C34D 1.29(2) . ?
C33D C42D 1.49(2) . ?
C34D C35D 1.45(2) . ?
C34D C36D 1.51(2) . ?
C36D C37D 1.41(2) . ?
C37D C38D 1.48(2) . ?
C37D C41D 1.50(2) . ?
C38D C39D 1.45(2) . ?
C39D C40D 1.49(2) . ?
C40D C48D 1.45(2) . ?
C40D C41D 1.50(2) . ?
C41D C42D 1.34(2) . ?
C42D C43D 1.47(2) . ?
C43D C44D 1.34(2) . ?
C43D C49D 1.48(2) . ?
C44D C45D 1.42(2) . ?
C44D C48D 1.44(2) . ?
C45D C58D 1.37(2) . ?
C45D C46D 1.49(2) . ?
C46D C56D 1.30(2) . ?
C46D C47D 1.48(2) . ?
C47D C48D 1.38(2) . ?
C49D C50D 1.34(2) . ?
C50D C51D 1.42(2) . ?
C50D C58D 1.44(2) . ?
C51D C53D 1.37(2) . ?
C51D C52D 1.44(2) . ?
C53D C60D 1.39(2) . ?
C53D C54D 1.47(2) . ?
C54D C55D 1.32(2) . ?
C54D C58D 1.47(2) . ?
C55D C56D 1.47(2) . ?
C56D C57D 1.46(2) . ?
C1E C2E 1.34(2) . ?
C1E C6E 1.45(3) . ?
C1E C7E 1.49(2) . ?
C2E C3E 1.46(2) . ?
C2E C59E 1.52(2) . ?
C3E C20E 1.37(2) . ?
C3E C4E 1.42(2) . ?
C4E C14E 1.36(2) . ?
C4E C5E 1.57(3) . ?
C5E C6E 1.39(3) . ?
C5E C12E 1.47(3) . ?
C6E C9E 1.47(3) . ?
C7E C8E 1.40(2) . ?
C7E C26E 1.47(2) . ?
C8E C29E 1.32(2) . ?
C8E C9E 1.49(2) . ?
C9E C10E 1.36(2) . ?
C10E C35E 1.45(2) . ?
C10E C11E 1.53(2) . ?
C11E C12E 1.34(2) . ?
C11E C36E 1.42(3) . ?
C12E C13E 1.47(2) . ?
C13E C14E 1.35(2) . ?
C13E C38E 1.46(2) . ?
C14E C15E 1.477(19) . ?
C15E C16E 1.47(2) . ?
C15E C19E 1.55(2) . ?
C16E C39E 1.35(2) . ?
C16E C17E 1.46(2) . ?
C17E C47E 1.33(3) . ?
C17E C18E 1.46(2) . ?
C18E C57E 1.43(3) . ?
C18E C19E 1.44(2) . ?
C19E C20E 1.40(2) . ?
C20E C21E 1.50(2) . ?
C21E C22E 1.30(2) . ?
C21E C59E 1.51(3) . ?
C22E C57E 1.40(2) . ?
C22E C23E 1.61(2) . ?
C23E C55E 1.34(2) . ?
C23E C24E 1.39(2) . ?
C24E C60E 1.41(2) . ?
C24E C25E 1.54(2) . ?
C25E C59E 1.35(2) . ?
C25E C26E 1.45(2) . ?
C26E C27E 1.52(2) . ?
C27E C28E 1.33(2) . ?
C27E C60E 1.50(2) . ?
C28E C52E 1.43(2) . ?
C28E C29E 1.49(2) . ?
C29E C30E 1.44(2) . ?
C30E C35E 1.42(2) . ?
C30E C31E 1.44(2) . ?
C31E C32E 1.40(2) . ?
C31E C52E 1.55(2) . ?
C32E C33E 1.39(2) . ?
C32E C49E 1.41(2) . ?
C33E C34E 1.26(2) . ?
C33E C42E 1.49(3) . ?
C34E C35E 1.46(2) . ?
C34E C36E 1.52(3) . ?
C36E C37E 1.43(3) . ?
C37E C38E 1.44(2) . ?
C37E C41E 1.52(2) . ?
C38E C39E 1.46(2) . ?
C39E C40E 1.50(2) . ?
C40E C48E 1.44(3) . ?
C40E C41E 1.50(2) . ?
C41E C42E 1.35(2) . ?
C42E C43E 1.47(2) . ?
C43E C44E 1.31(2) . ?
C43E C49E 1.48(2) . ?
C44E C45E 1.43(3) . ?
C44E C48E 1.43(3) . ?
C45E C58E 1.36(3) . ?
C45E C46E 1.46(2) . ?
C46E C56E 1.31(2) . ?
C46E C47E 1.49(3) . ?
C47E C48E 1.40(3) . ?
C49E C50E 1.33(2) . ?
C50E C51E 1.40(2) . ?
C50E C58E 1.50(2) . ?
C51E C53E 1.31(2) . ?
C51E C52E 1.44(2) . ?
C53E C60E 1.40(2) . ?
C53E C54E 1.47(2) . ?
C54E C55E 1.30(2) . ?
C54E C58E 1.50(2) . ?
C55E C56E 1.49(2) . ?
C56E C57E 1.44(2) . ?
C1F C2F 1.34(2) . ?
C1F C6F 1.44(3) . ?
C1F C7F 1.50(2) . ?
C2F C3F 1.48(2) . ?
C2F C59F 1.50(2) . ?
C3F C20F 1.35(2) . ?
C3F C4F 1.45(2) . ?
C4F C14F 1.38(2) . ?
C4F C5F 1.50(3) . ?
C5F C6F 1.40(3) . ?
C5F C12F 1.46(2) . ?
C6F C9F 1.49(2) . ?
C7F C8F 1.39(2) . ?
C7F C26F 1.48(2) . ?
C8F C29F 1.35(2) . ?
C8F C9F 1.47(2) . ?
C9F C10F 1.33(2) . ?
C10F C35F 1.43(2) . ?
C10F C11F 1.51(2) . ?
C11F C12F 1.29(2) . ?
C11F C36F 1.42(3) . ?
C12F C13F 1.49(2) . ?
C13F C14F 1.39(2) . ?
C13F C38F 1.43(2) . ?
C14F C15F 1.43(2) . ?
C15F C16F 1.51(2) . ?
C15F C19F 1.56(2) . ?
C16F C39F 1.37(2) . ?
C16F C17F 1.45(2) . ?
C17F C47F 1.35(2) . ?
C17F C18F 1.43(2) . ?
C18F C57F 1.42(2) . ?
C18F C19F 1.44(2) . ?
C19F C20F 1.36(2) . ?
C20F C21F 1.49(2) . ?
C21F C22F 1.32(2) . ?
C21F C59F 1.52(3) . ?
C22F C57F 1.39(2) . ?
C22F C23F 1.57(2) . ?
C23F C24F 1.38(2) . ?
C23F C55F 1.38(2) . ?
C24F C60F 1.45(2) . ?
C24F C25F 1.55(2) . ?
C25F C59F 1.36(3) . ?
C25F C26F 1.47(3) . ?
C26F C27F 1.50(2) . ?
C27F C28F 1.35(2) . ?
C27F C60F 1.50(2) . ?
C28F C29F 1.47(2) . ?
C28F C52F 1.49(2) . ?
C29F C30F 1.43(2) . ?
C30F C35F 1.43(2) . ?
C30F C31F 1.43(2) . ?
C31F C32F 1.37(2) . ?
C31F C52F 1.56(2) . ?
C32F C49F 1.39(2) . ?
C32F C33F 1.40(2) . ?
C33F C34F 1.28(2) . ?
C33F C42F 1.50(3) . ?
C34F C35F 1.46(3) . ?
C34F C36F 1.54(2) . ?
C36F C37F 1.39(2) . ?
C37F C38F 1.48(2) . ?
C37F C41F 1.52(2) . ?
C38F C39F 1.48(2) . ?
C39F C40F 1.47(2) . ?
C40F C48F 1.47(2) . ?
C40F C41F 1.50(2) . ?
C41F C42F 1.34(2) . ?
C42F C43F 1.48(3) . ?
C43F C44F 1.31(2) . ?
C43F C49F 1.50(2) . ?
C44F C45F 1.44(2) . ?
C44F C48F 1.45(2) . ?
C45F C58F 1.38(2) . ?
C45F C46F 1.46(2) . ?
C46F C56F 1.29(2) . ?
C46F C47F 1.49(2) . ?
C47F C48F 1.40(2) . ?
C49F C50F 1.36(2) . ?
C50F C51F 1.43(2) . ?
C50F C58F 1.43(2) . ?
C51F C53F 1.36(2) . ?
C51F C52F 1.42(3) . ?
C53F C60F 1.38(2) . ?
C53F C54F 1.49(2) . ?
C54F C55F 1.29(2) . ?
C54F C58F 1.46(2) . ?
C55F C56F 1.49(2) . ?
C56F C57F 1.44(3) . ?
C1H C2H 1.3900 . ?
C1H C6H 1.3900 . ?
C1H C7H 1.490(14) . ?
C2H C3H 1.3900 . ?
C2H H2H 0.9500 . ?
C3H C4H 1.3900 . ?
C3H H3H 0.9500 . ?
C4H C5H 1.3900 . ?
C4H H4H 0.9500 . ?
C5H C6H 1.3900 . ?
C5H H5H 0.9500 . ?
C6H H6H 0.9500 . ?
C7H H7H1 0.9800 . ?
C7H H7H2 0.9800 . ?
C7H H7H3 0.9801 . ?
C1I C2I 1.3900 . ?
C1I C6I 1.3900 . ?
C1I C7I 1.494(14) . ?
C2I C3I 1.3900 . ?
C2I H2I 0.9500 . ?
C3I C4I 1.3900 . ?
C3I H3I 0.9500 . ?
C4I C5I 1.3900 . ?
C4I H4I 0.9500 . ?
C5I C6I 1.3900 . ?
C5I H5I 0.9500 . ?
C6I H6I 0.9500 . ?
C7I H7I1 0.9802 . ?
C7I H7I2 0.9803 . ?
C7I H7I3 0.9799 . ?
C1J C2J 1.3900 . ?
C1J C6J 1.3900 . ?
C1J C7J 1.50(3) . ?
C2J C3J 1.3900 . ?
C2J H2J 0.9500 . ?
C3J C4J 1.3900 . ?
C3J H3J 0.9500 . ?
C4J C5J 1.3900 . ?
C4J H4J 0.9500 . ?
C5J C6J 1.3900 . ?
C5J H5J 0.9500 . ?
C6J H6J 0.9500 . ?
C7J H7J1 0.9800 . ?
C7J H7J2 0.9800 . ?
C7J H7J3 0.9800 . ?
C1K C2K 1.3900 . ?
C1K C6K 1.3900 . ?
C1K C7K 1.48(3) . ?
C2K C3K 1.3900 . ?
C2K H2K 0.9500 . ?
C3K C4K 1.3900 . ?
C3K H3K 0.9500 . ?
C4K C5K 1.3900 . ?
C4K H4K 0.9500 . ?
C5K C6K 1.3900 . ?
C5K H5K 0.9500 . ?
C6K H6K 0.9500 . ?
C7K H7K1 0.9800 . ?
C7K H7K2 0.9799 . ?
C7K H7K3 0.9800 . ?
C1L C2L 1.3900 . ?
C1L C6L 1.3900 . ?
C1L C7L 1.490(14) . ?
C2L C3L 1.3900 . ?
C2L H2L 0.9500 . ?
C3L C4L 1.3900 . ?
C3L H3L 0.9500 . ?
C4L C5L 1.3900 . ?
C4L H4L 0.9500 . ?
C5L C6L 1.3900 . ?
C5L H5L 0.9500 . ?
C6L H6L 0.9500 . ?
C7L H7L1 0.9798 . ?
C7L H7L2 0.9801 . ?
C7L H7L3 0.9800 . ?
C1M C2M 1.3900 . ?
C1M C6M 1.3900 . ?
C1M C7M 1.52(3) . ?
C2M C3M 1.3900 . ?
C2M H2M 0.9500 . ?
C3M C4M 1.3900 . ?
C3M H3M 0.9500 . ?
C4M C5M 1.3900 . ?
C4M H4M 0.9500 . ?
C5M C6M 1.3900 . ?
C5M H5M 0.9500 . ?
C6M H6M 0.9500 . ?
C7M H7M1 0.9801 . ?
C7M H7M2 0.9800 . ?
C7M H7M3 0.9798 . ?
