#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:13:13 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178941 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/70/4117001.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_4117001
loop_
_publ_author_name
'Ling Tong'
'Douglas M. Ho'
'Nancy J. Vogelaar'
'Clarence E. Schutt'
'Robert A. Pascal'
_publ_section_title
;
 The Albatrossenes: Large, Cleft-Containing, Polyphenyl Polycyclic
 Aromatic Hydrocarbons
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7291
_journal_page_last               7302
_journal_paper_doi               10.1021/ja971261k
_journal_volume                  119
_journal_year                    1997
_chemical_compound_source        'see text'
_chemical_formula_structural     C~110~H~74~
_chemical_formula_sum            'C110 H74'
_chemical_formula_weight         1395.69
_chemical_name_systematic
; 
 1,3-bis(heptaphenyl-1-naphthyl)benzene 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                114.89(7)
_cell_angle_beta                 100.08(9)
_cell_angle_gamma                90.61(8)
_cell_formula_units_Z            4
_cell_length_a                   12.433(12)
_cell_length_b                   25.507(19)
_cell_length_c                   27.736(47)
_cell_measurement_reflns_used    11880
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      46.45
_cell_measurement_theta_min      3.26
_cell_volume                     7821(17)
_computing_cell_refinement       SCALEPACK
_computing_data_collection       'Rigaku R-axis IIC, Version 2.1'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'SHELXL-93, Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'CRUNCH (de Gelder et al., 1993)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Rigaku R-Axis IIC'
_diffrn_measurement_method       'oscillations; 2o and 3o per image'
_diffrn_radiation_monochromator  'double-focussing mirrors'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  3.2000
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11880
_diffrn_reflns_theta_max         46.45
_diffrn_reflns_theta_min         3.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2936
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.047
_refine_ls_goodness_of_fit_obs   1.078
_refine_ls_hydrogen_treatment    'xyz riding, U(H) = 1.2U(C)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1981
_refine_ls_number_reflns         11875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_restrained_S_obs      1.078
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_obs          0.0647
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1370P)²+2.4070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1935
_refine_ls_wR_factor_obs         0.1831
_reflns_number_observed          10821
_reflns_number_total             11880
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja971261k_3.cif
_cod_data_source_block           96064
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1370P)^2^+2.4070P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1370P)^2^+2.4070P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7820.3(163)
_cod_database_code               4117001
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
C1A C 0.8688(3) 0.1303(2) 0.22491(13) 0.0580(9) Uani 1 d .
C2A C 0.8239(3) 0.1789(2) 0.25780(13) 0.0577(9) Uani 1 d .
H2A H 0.8200(3) 0.2102(2) 0.24885(13) 0.069 Uiso 1 calc R
C3A C 0.7839(2) 0.1840(2) 0.30381(12) 0.0541(9) Uani 1 d .
C4A C 0.7920(3) 0.1369(2) 0.31630(14) 0.0635(10) Uani 1 d .
H4A H 0.7684(3) 0.1386(2) 0.34688(14) 0.076 Uiso 1 calc R
C5A C 0.8348(3) 0.0875(2) 0.28390(15) 0.0670(10) Uani 1 d .
H5A H 0.8384(3) 0.0561(2) 0.29263(15) 0.080 Uiso 1 calc R
C6A C 0.8721(3) 0.08411(15) 0.23881(13) 0.0637(9) Uani 1 d .
H6A H 0.8999(3) 0.05025(15) 0.21739(13) 0.076 Uiso 1 calc R
C1' C 0.9071(3) 0.13471(14) 0.17768(13) 0.0598(9) Uani 1 d .
C2' C 0.8569(3) 0.10298(14) 0.12419(13) 0.0621(9) Uani 1 d .
C3' C 0.8750(3) 0.1224(2) 0.08417(12) 0.0641(9) Uani 1 d .
C4' C 0.9313(3) 0.1758(2) 0.09944(13) 0.0653(9) Uani 1 d .
C4A' C 0.9762(3) 0.21070(15) 0.15565(14) 0.0658(10) Uani 1 d .
C5' C 1.0152(3) 0.2713(2) 0.17821(15) 0.0771(11) Uani 1 d .
C6' C 1.0734(3) 0.3000(2) 0.23141(15) 0.0773(11) Uani 1 d .
C7' C 1.1041(3) 0.2671(2) 0.26184(13) 0.0715(10) Uani 1 d .
C8' C 1.0584(3) 0.2107(2) 0.24271(13) 0.0657(9) Uani 1 d .
C8A' C 0.9814(3) 0.18527(14) 0.19197(12) 0.0619(9) Uani 1 d .
C9' C 0.7844(3) 0.0487(2) 0.10691(12) 0.0681(10) Uani 1 d .
C10' C 0.6723(4) 0.0460(2) 0.09013(14) 0.0907(12) Uani 1 d .
H10' H 0.6414(4) 0.0787(2) 0.08906(14) 0.109 Uiso 1 calc R
C11' C 0.6054(4) -0.0039(3) 0.0750(2) 0.119(2) Uani 1 d .
H11' H 0.5304(4) -0.0049(3) 0.0629(2) 0.143 Uiso 1 calc R
C12' C 0.6479(7) -0.0515(3) 0.0775(2) 0.132(2) Uani 1 d .
H12' H 0.6019(7) -0.0843(3) 0.0693(2) 0.158 Uiso 1 calc R
C13' C 0.7581(7) -0.0510(2) 0.0920(2) 0.122(2) Uani 1 d .
H13' H 0.7880(7) -0.0842(2) 0.0920(2) 0.146 Uiso 1 calc R
C14' C 0.8267(4) -0.0005(2) 0.1069(2) 0.0960(13) Uani 1 d .
H14' H 0.9021(4) -0.0004(2) 0.1170(2) 0.115 Uiso 1 calc R
C15' C 0.8352(3) 0.0843(2) 0.02528(14) 0.0727(11) Uani 1 d .
C16' C 0.7304(4) 0.0859(2) -0.0013(2) 0.0973(13) Uani 1 d .
H16' H 0.6816(4) 0.1089(2) 0.0184(2) 0.117 Uiso 1 calc R
C17' C 0.6976(4) 0.0533(3) -0.0569(2) 0.115(2) Uani 1 d .
H17' H 0.6277(4) 0.0551(3) -0.0745(2) 0.138 Uiso 1 calc R
C18' C 0.7686(7) 0.0189(2) -0.0857(2) 0.125(2) Uani 1 d .
H18' H 0.7464(7) -0.0035(2) -0.1228(2) 0.150 Uiso 1 calc R
C19' C 0.8703(5) 0.0170(2) -0.0608(2) 0.119(2) Uani 1 d .
H19' H 0.9184(5) -0.0065(2) -0.0807(2) 0.142 Uiso 1 calc R
C20' C 0.9035(4) 0.0501(2) -0.0054(2) 0.0941(13) Uani 1 d .
H20' H 0.9745(4) 0.0489(2) 0.0112(2) 0.113 Uiso 1 calc R
C21' C 0.9615(3) 0.19126(15) 0.05664(13) 0.0701(10) Uani 1 d .
C22' C 0.8852(3) 0.1998(2) 0.0185(2) 0.0898(12) Uani 1 d .
H22' H 0.8114(3) 0.1993(2) 0.0207(2) 0.108 Uiso 1 calc R
C23' C 0.9177(5) 0.2091(2) -0.0232(2) 0.1127(15) Uani 1 d .
H23' H 0.8657(5) 0.2142(2) -0.0490(2) 0.135 Uiso 1 calc R
C24' C 1.0254(5) 0.2108(2) -0.0258(2) 0.131(2) Uani 1 d .
H24' H 1.0475(5) 0.2169(2) -0.0535(2) 0.157 Uiso 1 calc R
C25' C 1.1025(4) 0.2033(2) 0.0126(2) 0.122(2) Uani 1 d .
H25' H 1.1765(4) 0.2050(2) 0.0110(2) 0.146 Uiso 1 calc R
C26' C 1.0699(3) 0.1935(2) 0.0531(2) 0.0937(12) Uani 1 d .
H26' H 1.1224(3) 0.1882(2) 0.0787(2) 0.112 Uiso 1 calc R
C27' C 0.9759(4) 0.3050(2) 0.1471(2) 0.0923(12) Uani 1 d .
C28' C 0.8638(5) 0.3055(2) 0.1325(2) 0.1118(15) Uani 1 d .
H28' H 0.8173(5) 0.2855(2) 0.1432(2) 0.134 Uiso 1 calc R
C29' C 0.8175(6) 0.3348(3) 0.1024(2) 0.156(2) Uani 1 d .
H29' H 0.7420(6) 0.3346(3) 0.0923(2) 0.187 Uiso 1 calc R
C30' C 0.8933(9) 0.3644(3) 0.0887(3) 0.174(3) Uani 1 d .
H30' H 0.8661(9) 0.3841(3) 0.0683(3) 0.208 Uiso 1 calc R
C31' C 1.0005(9) 0.3662(3) 0.1026(3) 0.172(3) Uani 1 d .
H31' H 1.0467(9) 0.3872(3) 0.0927(3) 0.206 Uiso 1 calc R
C32' C 1.0444(5) 0.3360(2) 0.1326(2) 0.135(2) Uani 1 d .
H32' H 1.1201(5) 0.3370(2) 0.1428(2) 0.162 Uiso 1 calc R
C33' C 1.1056(4) 0.3636(2) 0.25551(15) 0.0862(12) Uani 1 d .
C34' C 1.0260(5) 0.4021(3) 0.2637(2) 0.0996(14) Uani 1 d .
H34' H 0.9527(5) 0.3880(3) 0.2557(2) 0.120 Uiso 1 calc R
C35' C 1.0536(5) 0.4624(2) 0.2840(2) 0.1134(15) Uani 1 d .
H35' H 0.9993(5) 0.4879(2) 0.2890(2) 0.136 Uiso 1 calc R
C36' C 1.1603(7) 0.4823(3) 0.2961(2) 0.123(2) Uani 1 d .
H36' H 1.1783(7) 0.5219(3) 0.3081(2) 0.148 Uiso 1 calc R
C37' C 1.2422(6) 0.4470(3) 0.2913(2) 0.132(2) Uani 1 d .
H37' H 1.3151(6) 0.4623(3) 0.3016(2) 0.158 Uiso 1 calc R
C38' C 1.2152(4) 0.3865(2) 0.2703(2) 0.116(2) Uani 1 d .
H38' H 1.2708(4) 0.3617(2) 0.2663(2) 0.139 Uiso 1 calc R
C39' C 1.1805(3) 0.2949(2) 0.31579(15) 0.0780(11) Uani 1 d .
C40' C 1.1484(4) 0.3391(2) 0.3592(2) 0.0910(12) Uani 1 d .
H40' H 1.0804(4) 0.3530(2) 0.3541(2) 0.109 Uiso 1 calc R
C41' C 1.2147(5) 0.3628(2) 0.4093(2) 0.116(2) Uani 1 d .
H41' H 1.1929(5) 0.3934(2) 0.4377(2) 0.140 Uiso 1 calc R
C42' C 1.3133(6) 0.3416(3) 0.4179(2) 0.126(2) Uani 1 d .
H42' H 1.3563(6) 0.3566(3) 0.4526(2) 0.151 Uiso 1 calc R
C43' C 1.3499(4) 0.2981(2) 0.3757(2) 0.124(2) Uani 1 d .
H43' H 1.4180(4) 0.2848(2) 0.3815(2) 0.149 Uiso 1 calc R
C44' C 1.2828(4) 0.2747(2) 0.3243(2) 0.0969(13) Uani 1 d .
H44' H 1.3063(4) 0.2455(2) 0.2955(2) 0.116 Uiso 1 calc R
C45' C 1.0977(3) 0.1723(2) 0.26953(15) 0.0655(10) Uani 1 d .
C46' C 1.0916(3) 0.1837(2) 0.3222(2) 0.0846(11) Uani 1 d .
H46' H 1.0599(3) 0.2164(2) 0.3429(2) 0.101 Uiso 1 calc R
C47' C 1.1326(4) 0.1465(3) 0.3443(2) 0.103(2) Uani 1 d .
H47' H 1.1272(4) 0.1546(3) 0.3797(2) 0.124 Uiso 1 calc R
C48' C 1.1810(4) 0.0980(3) 0.3152(2) 0.1062(14) Uani 1 d .
H48' H 1.2095(4) 0.0739(3) 0.3307(2) 0.127 Uiso 1 calc R
C49' C 1.1862(3) 0.0859(2) 0.2620(2) 0.0972(13) Uani 1 d .
H49' H 1.2175(3) 0.0530(2) 0.2412(2) 0.117 Uiso 1 calc R
C50' C 1.1445(3) 0.1231(2) 0.2402(2) 0.0793(12) Uani 1 d .
H50' H 1.1482(3) 0.1145(2) 0.2045(2) 0.095 Uiso 1 calc R
C1" C 0.7391(3) 0.2401(2) 0.33375(13) 0.0533(9) Uani 1 d .
C2" C 0.7870(2) 0.2801(2) 0.38547(12) 0.0554(9) Uani 1 d .
C3" C 0.7608(3) 0.3387(2) 0.40515(12) 0.0564(9) Uani 1 d .
C4" C 0.6950(3) 0.3585(2) 0.37151(12) 0.0568(9) Uani 1 d .
C4A" C 0.6491(2) 0.31835(15) 0.31668(12) 0.0541(9) Uani 1 d .
C5" C 0.5974(3) 0.33547(14) 0.27584(13) 0.0640(9) Uani 1 d .
C6" C 0.5400(3) 0.29362(15) 0.22645(12) 0.0659(9) Uani 1 d .
C7" C 0.5250(3) 0.23530(14) 0.21799(12) 0.0607(9) Uani 1 d .
C8" C 0.5826(3) 0.21726(13) 0.25503(12) 0.0568(9) Uani 1 d .
C8A" C 0.6565(2) 0.25887(15) 0.30197(11) 0.0534(9) Uani 1 d .
C9" C 0.8627(3) 0.26216(14) 0.42277(12) 0.0638(9) Uani 1 d .
C10" C 0.9741(3) 0.2715(2) 0.43170(15) 0.0913(12) Uani 1 d .
H10" H 1.0065(3) 0.2888(2) 0.41354(15) 0.110 Uiso 1 calc R
C11" C 1.0397(4) 0.2547(2) 0.4686(2) 0.123(2) Uani 1 d .
H11" H 1.1158(4) 0.2605(2) 0.4748(2) 0.148 Uiso 1 calc R
C12" C 0.9906(6) 0.2297(2) 0.4953(2) 0.124(2) Uani 1 d .
H12" H 1.0341(6) 0.2177(2) 0.5189(2) 0.149 Uiso 1 calc R
C13" C 0.8817(5) 0.2222(2) 0.4881(2) 0.111(2) Uani 1 d .
H13" H 0.8496(5) 0.2064(2) 0.5075(2) 0.133 Uiso 1 calc R
C14" C 0.8178(3) 0.2379(2) 0.45197(15) 0.0872(12) Uani 1 d .
H14" H 0.7419(3) 0.2322(2) 0.44676(15) 0.105 Uiso 1 calc R
C15" C 0.8069(3) 0.38130(14) 0.46218(12) 0.0647(10) Uani 1 d .
C16" C 0.9111(3) 0.4093(2) 0.47569(14) 0.0855(12) Uani 1 d .
H16" H 0.9553(3) 0.3987(2) 0.44988(14) 0.103 Uiso 1 calc R
C17" C 0.9507(4) 0.4529(2) 0.5273(2) 0.109(2) Uani 1 d .
H17" H 1.0207(4) 0.4716(2) 0.5361(2) 0.131 Uiso 1 calc R
C18" C 0.8864(6) 0.4678(2) 0.5648(2) 0.114(2) Uani 1 d .
H18" H 0.9124(6) 0.4974(2) 0.5992(2) 0.137 Uiso 1 calc R
C19" C 0.7853(5) 0.4407(2) 0.5531(2) 0.1050(14) Uani 1 d .
H19" H 0.7425(5) 0.4511(2) 0.5796(2) 0.126 Uiso 1 calc R
C20" C 0.7450(3) 0.3972(2) 0.50174(14) 0.0821(11) Uani 1 d .
H20" H 0.6752(3) 0.3786(2) 0.49391(14) 0.098 Uiso 1 calc R
C21" C 0.6569(4) 0.4177(2) 0.39574(13) 0.0711(11) Uani 1 d .
C22" C 0.7231(4) 0.4677(2) 0.4165(2) 0.0983(15) Uani 1 d .
H22" H 0.7964(4) 0.4663(2) 0.4134(2) 0.118 Uiso 1 calc R
C23" C 0.6826(7) 0.5221(3) 0.4429(2) 0.132(2) Uani 1 d .
H23" H 0.7276(7) 0.5565(3) 0.4561(2) 0.158 Uiso 1 calc R
C24" C 0.5775(10) 0.5225(3) 0.4482(2) 0.151(3) Uani 1 d .
H24" H 0.5516(10) 0.5580(3) 0.4669(2) 0.181 Uiso 1 calc R
C25" C 0.5058(6) 0.4732(4) 0.4274(3) 0.138(2) Uani 1 d .
H25" H 0.4329(6) 0.4753(4) 0.4311(3) 0.166 Uiso 1 calc R
C26" C 0.5462(4) 0.4206(3) 0.4009(2) 0.1000(14) Uani 1 d .
H26" H 0.4995(4) 0.3866(3) 0.3861(2) 0.120 Uiso 1 calc R
C27" C 0.6177(4) 0.3965(2) 0.28380(12) 0.0757(11) Uani 1 d .
C28" C 0.7238(4) 0.4190(2) 0.2906(2) 0.1007(14) Uani 1 d .
H28" H 0.7812(4) 0.3957(2) 0.2893(2) 0.121 Uiso 1 calc R
C29" C 0.7454(6) 0.4763(3) 0.2995(2) 0.132(2) Uani 1 d .
H29" H 0.8166(6) 0.4916(3) 0.3041(2) 0.158 Uiso 1 calc R
C30" C 0.6596(8) 0.5096(3) 0.3011(2) 0.136(2) Uani 1 d .
H30" H 0.6739(8) 0.5479(3) 0.3071(2) 0.163 Uiso 1 calc R
C31" C 0.5538(6) 0.4890(2) 0.2943(2) 0.129(2) Uani 1 d .
H31" H 0.4964(6) 0.5124(2) 0.2959(2) 0.155 Uiso 1 calc R
C32" C 0.5356(5) 0.4314(2) 0.2850(2) 0.1043(14) Uani 1 d .
H32" H 0.4639(5) 0.4160(2) 0.2793(2) 0.125 Uiso 1 calc R
C33" C 0.4927(4) 0.3104(2) 0.18112(14) 0.0815(11) Uani 1 d .
C34" C 0.5628(4) 0.3301(2) 0.1575(2) 0.1034(14) Uani 1 d .
H34" H 0.6381(4) 0.3340(2) 0.1703(2) 0.124 Uiso 1 calc R
C35" C 0.5216(6) 0.3445(2) 0.1140(2) 0.125(2) Uani 1 d .
H35" H 0.5686(6) 0.3581(2) 0.0982(2) 0.150 Uiso 1 calc R
C36" C 0.4132(6) 0.3379(2) 0.0965(2) 0.135(2) Uani 1 d .
H36" H 0.3862(6) 0.3472(2) 0.0679(2) 0.162 Uiso 1 calc R
C37" C 0.3398(5) 0.3185(2) 0.1174(2) 0.127(2) Uani 1 d .
H37" H 0.2649(5) 0.3143(2) 0.1035(2) 0.152 Uiso 1 calc R
C38" C 0.3818(4) 0.3045(2) 0.1618(2) 0.1051(13) Uani 1 d .
H38" H 0.3337(4) 0.2914(2) 0.1774(2) 0.126 Uiso 1 calc R
C39" C 0.4528(3) 0.19150(14) 0.16705(13) 0.0661(9) Uani 1 d .
C40" C 0.4883(3) 0.17165(15) 0.11841(14) 0.0750(10) Uani 1 d .
H40" H 0.5562(3) 0.18608(15) 0.11711(14) 0.090 Uiso 1 calc R
C41" C 0.4230(4) 0.1303(2) 0.07158(14) 0.0896(12) Uani 1 d .
H41" H 0.4481(4) 0.1166(2) 0.03915(14) 0.108 Uiso 1 calc R
C42" C 0.3232(4) 0.1097(2) 0.0725(2) 0.0967(13) Uani 1 d .
H42" H 0.2799(4) 0.0821(2) 0.0407(2) 0.116 Uiso 1 calc R
C43" C 0.2855(4) 0.1294(2) 0.1203(2) 0.1004(13) Uani 1 d .
H43" H 0.2166(4) 0.1155(2) 0.1210(2) 0.121 Uiso 1 calc R
C44" C 0.3506(3) 0.1700(2) 0.16723(14) 0.0864(11) Uani 1 d .
H44" H 0.3253(3) 0.1831(2) 0.19958(14) 0.104 Uiso 1 calc R
C45" C 0.5564(2) 0.1592(2) 0.25252(13) 0.0590(9) Uani 1 d .
C46" C 0.5667(3) 0.1074(2) 0.20992(15) 0.0755(11) Uani 1 d .
H46" H 0.5933(3) 0.1080(2) 0.18084(15) 0.091 Uiso 1 calc R
C47" C 0.5387(3) 0.0544(2) 0.2092(2) 0.0902(12) Uani 1 d .
H47" H 0.5467(3) 0.0200(2) 0.1802(2) 0.108 Uiso 1 calc R
C48" C 0.4989(3) 0.0534(2) 0.2521(2) 0.0972(14) Uani 1 d .
H48" H 0.4794(3) 0.0179(2) 0.2517(2) 0.117 Uiso 1 calc R
C49" C 0.4875(3) 0.1036(2) 0.2951(2) 0.0904(12) Uani 1 d .
H49" H 0.4610(3) 0.1025(2) 0.3240(2) 0.108 Uiso 1 calc R
C50" C 0.5161(3) 0.1565(2) 0.29518(15) 0.0738(10) Uani 1 d .
H50" H 0.5080(3) 0.1908(2) 0.32437(15) 0.089 Uiso 1 calc R
C1B C 0.3716(2) 0.1254(2) 0.72258(12) 0.0503(9) Uani 1 d .
C2B C 0.3341(2) 0.1758(2) 0.75741(12) 0.0498(9) Uani 1 d .
H2B H 0.3349(2) 0.2078(2) 0.74955(12) 0.060 Uiso 1 calc R
C3B C 0.2952(2) 0.1815(2) 0.80375(11) 0.0482(9) Uani 1 d .
C4B C 0.2957(3) 0.1335(2) 0.81474(13) 0.0563(9) Uani 1 d .
H4B H 0.2720(3) 0.1355(2) 0.84540(13) 0.068 Uiso 1 calc R
C5B C 0.3311(3) 0.0829(2) 0.78073(14) 0.0635(10) Uani 1 d .
H5B H 0.3298(3) 0.0508(2) 0.78853(14) 0.076 Uiso 1 calc R
C6B C 0.3687(3) 0.07825(14) 0.73488(12) 0.0604(9) Uani 1 d .
H6B H 0.3921(3) 0.04340(14) 0.71245(12) 0.073 Uiso 1 calc R
C1# C 0.4089(2) 0.12844(13) 0.67444(11) 0.0511(8) Uani 1 d .
C2# C 0.3551(2) 0.09706(14) 0.62163(12) 0.0560(9) Uani 1 d .
C3# C 0.3715(2) 0.11587(14) 0.58144(11) 0.0572(9) Uani 1 d .
C4# C 0.4323(2) 0.16746(15) 0.59481(11) 0.0570(9) Uani 1 d .
C4A# C 0.4890(2) 0.20113(14) 0.64980(12) 0.0540(8) Uani 1 d .
C5# C 0.5474(2) 0.25792(14) 0.67033(12) 0.0576(9) Uani 1 d .
C6# C 0.6041(2) 0.28501(14) 0.72375(12) 0.0586(9) Uani 1 d .
C7# C 0.6189(2) 0.25413(15) 0.75669(12) 0.0571(9) Uani 1 d .
C8# C 0.5663(2) 0.19952(14) 0.73774(11) 0.0549(9) Uani 1 d .
C8A# C 0.4886(2) 0.17607(14) 0.68717(11) 0.0543(8) Uani 1 d .
C9# C 0.2786(3) 0.0440(2) 0.60496(11) 0.0604(9) Uani 1 d .
C10# C 0.1681(3) 0.0428(2) 0.58550(12) 0.0741(10) Uani 1 d .
H10# H 0.1411(3) 0.0755(2) 0.58278(12) 0.089 Uiso 1 calc R
C11# C 0.0971(4) -0.0058(2) 0.57001(15) 0.0953(14) Uani 1 d .
H11# H 0.0230(4) -0.0059(2) 0.55658(15) 0.114 Uiso 1 calc R
C12# C 0.1359(5) -0.0535(2) 0.5745(2) 0.108(2) Uani 1 d .
H12# H 0.0874(5) -0.0857(2) 0.5656(2) 0.129 Uiso 1 calc R
C13# C 0.2455(5) -0.0548(2) 0.5919(2) 0.1018(14) Uani 1 d .
H13# H 0.2720(5) -0.0880(2) 0.5938(2) 0.122 Uiso 1 calc R
C14# C 0.3168(4) -0.0056(2) 0.60674(14) 0.0811(11) Uani 1 d .
H14# H 0.3915(4) -0.0064(2) 0.61806(14) 0.097 Uiso 1 calc R
C15# C 0.3209(3) 0.0785(2) 0.52330(14) 0.0668(10) Uani 1 d .
C16# C 0.2321(3) 0.0924(2) 0.4952(2) 0.0855(12) Uani 1 d .
H16# H 0.1984(3) 0.1257(2) 0.5130(2) 0.103 Uiso 1 calc R
C17# C 0.1918(4) 0.0569(3) 0.4399(2) 0.109(2) Uani 1 d .
H17# H 0.1323(4) 0.0670(3) 0.4212(2) 0.131 Uiso 1 calc R
C18# C 0.2395(6) 0.0080(3) 0.4140(2) 0.124(2) Uani 1 d .
H18# H 0.2126(6) -0.0152(3) 0.3774(2) 0.148 Uiso 1 calc R
C19# C 0.3258(5) -0.0075(2) 0.4406(2) 0.120(2) Uani 1 d .
H19# H 0.3586(5) -0.0409(2) 0.4225(2) 0.143 Uiso 1 calc R
C20# C 0.3649(4) 0.0277(2) 0.4958(2) 0.0928(13) Uani 1 d .
H20# H 0.4225(4) 0.0164(2) 0.5144(2) 0.111 Uiso 1 calc R
C21# C 0.4454(3) 0.1816(2) 0.54850(12) 0.0646(10) Uani 1 d .
C22# C 0.3738(3) 0.2124(2) 0.5296(2) 0.0922(12) Uani 1 d .
H22# H 0.3173(3) 0.2281(2) 0.5476(2) 0.111 Uiso 1 calc R
C23# C 0.3840(5) 0.2205(3) 0.4840(2) 0.126(2) Uani 1 d .
H23# H 0.3359(5) 0.2423(3) 0.4722(2) 0.151 Uiso 1 calc R
C24# C 0.4632(7) 0.1969(3) 0.4576(2) 0.140(2) Uani 1 d .
H24# H 0.4700(7) 0.2027(3) 0.4273(2) 0.169 Uiso 1 calc R
C25# C 0.5348(5) 0.1644(3) 0.4734(2) 0.136(2) Uani 1 d .
H25# H 0.5883(5) 0.1473(3) 0.4537(2) 0.164 Uiso 1 calc R
C26# C 0.5257(4) 0.1574(2) 0.5203(2) 0.0963(13) Uani 1 d .
H26# H 0.5748(4) 0.1361(2) 0.5322(2) 0.116 Uiso 1 calc R
C27# C 0.5484(3) 0.2914(2) 0.63725(12) 0.0614(9) Uani 1 d .
C28# C 0.4685(3) 0.3266(2) 0.63371(15) 0.0846(12) Uani 1 d .
H28# H 0.4094(3) 0.3279(2) 0.65050(15) 0.102 Uiso 1 calc R
C29# C 0.4725(4) 0.3605(2) 0.6059(2) 0.1038(14) Uani 1 d .
H29# H 0.4176(4) 0.3846(2) 0.6047(2) 0.125 Uiso 1 calc R
C30# C 0.5567(5) 0.3580(2) 0.5808(2) 0.1107(15) Uani 1 d .
H30# H 0.5596(5) 0.3804(2) 0.5617(2) 0.133 Uiso 1 calc R
C31# C 0.6376(4) 0.3231(2) 0.5828(2) 0.1062(14) Uani 1 d .
H31# H 0.6948(4) 0.3213(2) 0.5648(2) 0.127 Uiso 1 calc R
C32# C 0.6350(3) 0.2902(2) 0.61177(14) 0.0848(11) Uani 1 d .
H32# H 0.6917(3) 0.2673(2) 0.61402(14) 0.102 Uiso 1 calc R
C33# C 0.6567(3) 0.3456(2) 0.74719(13) 0.0673(10) Uani 1 d .
C34# C 0.5932(4) 0.3919(2) 0.75798(15) 0.0862(12) Uani 1 d .
H34# H 0.5172(4) 0.3849(2) 0.74957(15) 0.103 Uiso 1 calc R
C35# C 0.6412(6) 0.4486(2) 0.7812(2) 0.1067(15) Uani 1 d .
H35# H 0.5966(6) 0.4789(2) 0.7874(2) 0.128 Uiso 1 calc R
C36# C 0.7506(7) 0.4606(3) 0.7947(2) 0.127(2) Uani 1 d .
H36# H 0.7822(7) 0.4987(3) 0.8104(2) 0.153 Uiso 1 calc R
C37# C 0.8144(5) 0.4155(3) 0.7850(2) 0.128(2) Uani 1 d .
H37# H 0.8903(5) 0.4234(3) 0.7949(2) 0.154 Uiso 1 calc R
C38# C 0.7692(3) 0.3579(2) 0.76068(15) 0.0920(12) Uani 1 d .
H38# H 0.8147(3) 0.3279(2) 0.75360(15) 0.110 Uiso 1 calc R
C39# C 0.6904(3) 0.2822(2) 0.81228(13) 0.0610(9) Uani 1 d .
C40# C 0.6579(3) 0.3302(2) 0.85227(15) 0.0789(11) Uani 1 d .
H40# H 0.5922(3) 0.3449(2) 0.84459(15) 0.095 Uiso 1 calc R
C41# C 0.7227(5) 0.3563(2) 0.9034(2) 0.0998(13) Uani 1 d .
H41# H 0.7009(5) 0.3889(2) 0.9300(2) 0.120 Uiso 1 calc R
C42# C 0.8176(5) 0.3350(2) 0.9154(2) 0.103(2) Uani 1 d .
H42# H 0.8595(5) 0.3526(2) 0.9503(2) 0.123 Uiso 1 calc R
C43# C 0.8531(4) 0.2877(2) 0.8767(2) 0.0953(13) Uani 1 d .
H43# H 0.9190(4) 0.2736(2) 0.8850(2) 0.114 Uiso 1 calc R
C44# C 0.7884(3) 0.2612(2) 0.82447(13) 0.0744(10) Uani 1 d .
H44# H 0.8115(3) 0.2293(2) 0.79782(13) 0.089 Uiso 1 calc R
C45# C 0.6001(3) 0.1603(2) 0.76422(14) 0.0586(10) Uani 1 d .
C46# C 0.5924(3) 0.1720(2) 0.81684(14) 0.0703(10) Uani 1 d .
H46# H 0.5600(3) 0.2047(2) 0.83702(14) 0.084 Uiso 1 calc R
C47# C 0.6318(4) 0.1360(3) 0.8395(2) 0.0898(13) Uani 1 d .
H47# H 0.6254(4) 0.1442(3) 0.8749(2) 0.108 Uiso 1 calc R
C48# C 0.6808(4) 0.0878(3) 0.8107(2) 0.0979(14) Uani 1 d .
H48# H 0.7085(4) 0.0639(3) 0.8266(2) 0.118 Uiso 1 calc R
C49# C 0.6891(3) 0.0749(2) 0.7580(2) 0.0895(12) Uani 1 d .
H49# H 0.7218(3) 0.0422(2) 0.7381(2) 0.107 Uiso 1 calc R
C50# C 0.6482(3) 0.1113(2) 0.7351(2) 0.0717(11) Uani 1 d .
H50# H 0.6532(3) 0.1025(2) 0.6995(2) 0.086 Uiso 1 calc R
C1% C 0.2560(2) 0.2388(2) 0.83527(12) 0.0486(9) Uani 1 d .
C2% C 0.3036(2) 0.2770(2) 0.88823(12) 0.0529(9) Uani 1 d .
C3% C 0.2758(2) 0.3355(2) 0.91022(11) 0.0511(9) Uani 1 d .
C4% C 0.2166(3) 0.3577(2) 0.87741(12) 0.0548(9) Uani 1 d .
C4A% C 0.1798(2) 0.32017(14) 0.82055(11) 0.0505(8) Uani 1 d .
C5% C 0.1469(2) 0.34128(13) 0.78011(11) 0.0529(8) Uani 1 d .
C6% C 0.0921(2) 0.30276(14) 0.72885(11) 0.0539(8) Uani 1 d .
C7% C 0.0601(2) 0.24429(13) 0.71861(11) 0.0529(8) Uani 1 d .
C8% C 0.1041(2) 0.22259(13) 0.75486(11) 0.0508(8) Uani 1 d .
C8A% C 0.1792(2) 0.26057(14) 0.80412(11) 0.0487(8) Uani 1 d .
C9% C 0.3840(3) 0.25718(14) 0.92251(11) 0.0570(9) Uani 1 d .
C10% C 0.4952(3) 0.2698(2) 0.92995(13) 0.0782(11) Uani 1 d .
H10% H 0.5218(3) 0.2898(2) 0.91248(13) 0.094 Uiso 1 calc R
C11% C 0.5684(3) 0.2525(2) 0.9639(2) 0.1062(14) Uani 1 d .
H11% H 0.6437(3) 0.2604(2) 0.9684(2) 0.127 Uiso 1 calc R
C12% C 0.5297(6) 0.2243(2) 0.9901(2) 0.114(2) Uani 1 d .
H12% H 0.5786(6) 0.2126(2) 1.0123(2) 0.137 Uiso 1 calc R
C13% C 0.4204(5) 0.2129(2) 0.9842(2) 0.1038(14) Uani 1 d .
H13% H 0.3944(5) 0.1944(2) 1.0031(2) 0.125 Uiso 1 calc R
C14% C 0.3475(3) 0.2287(2) 0.95020(14) 0.0803(11) Uani 1 d .
H14% H 0.2725(3) 0.2201(2) 0.94585(14) 0.096 Uiso 1 calc R
C15% C 0.3105(3) 0.37541(14) 0.96919(12) 0.0597(9) Uani 1 d .
C16% C 0.4142(3) 0.4043(2) 0.98997(13) 0.0801(11) Uani 1 d .
H16% H 0.4677(3) 0.3938(2) 0.96889(13) 0.096 Uiso 1 calc R
C17% C 0.4393(4) 0.4486(2) 1.0417(2) 0.1056(14) Uani 1 d .
H17% H 0.5093(4) 0.4681(2) 1.0553(2) 0.127 Uiso 1 calc R
C18% C 0.3615(5) 0.4636(2) 1.0729(2) 0.1091(15) Uani 1 d .
H18% H 0.3783(5) 0.4942(2) 1.1074(2) 0.131 Uiso 1 calc R
C19% C 0.2599(4) 0.4348(2) 1.0543(2) 0.0947(13) Uani 1 d .
H19% H 0.2078(4) 0.4446(2) 1.0763(2) 0.114 Uiso 1 calc R
C20% C 0.2344(3) 0.3906(2) 1.00246(13) 0.0739(10) Uani 1 d .
H20% H 0.1648(3) 0.3707(2) 0.98970(13) 0.089 Uiso 1 calc R
C21% C 0.1725(3) 0.4156(2) 0.90102(12) 0.0588(10) Uani 1 d .
C22% C 0.2374(3) 0.4679(2) 0.92957(14) 0.0723(11) Uani 1 d .
H22% H 0.3130(3) 0.4692(2) 0.93205(14) 0.087 Uiso 1 calc R
C23% C 0.1877(6) 0.5185(2) 0.9545(2) 0.0927(14) Uani 1 d .
H23% H 0.2306(6) 0.5537(2) 0.9736(2) 0.111 Uiso 1 calc R
C24% C 0.0761(6) 0.5169(2) 0.9513(2) 0.1010(14) Uani 1 d .
H24% H 0.0441(6) 0.5509(2) 0.9689(2) 0.121 Uiso 1 calc R
C25% C 0.0132(4) 0.4663(3) 0.9226(2) 0.0906(12) Uani 1 d .
H25% H -0.0625(4) 0.4654(3) 0.9199(2) 0.109 Uiso 1 calc R
C26% C 0.0598(3) 0.4160(2) 0.89741(14) 0.0696(10) Uani 1 d .
H26% H 0.0150(3) 0.3814(2) 0.87745(14) 0.083 Uiso 1 calc R
C27% C 0.1908(3) 0.4013(2) 0.79258(11) 0.0555(9) Uani 1 d .
C28% C 0.3029(3) 0.4152(2) 0.80702(12) 0.0726(10) Uani 1 d .
H28% H 0.3489(3) 0.3867(2) 0.80697(12) 0.087 Uiso 1 calc R
C29% C 0.3477(4) 0.4705(2) 0.82149(15) 0.0968(14) Uani 1 d .
H29% H 0.4235(4) 0.4792(2) 0.83131(15) 0.116 Uiso 1 calc R
C30% C 0.2821(6) 0.5121(2) 0.8215(2) 0.106(2) Uani 1 d .
H30% H 0.3128(6) 0.5496(2) 0.8316(2) 0.127 Uiso 1 calc R
C31% C 0.1718(5) 0.5000(2) 0.8067(2) 0.0950(13) Uani 1 d .
H31% H 0.1270(5) 0.5289(2) 0.8067(2) 0.114 Uiso 1 calc R
C32% C 0.1257(3) 0.4441(2) 0.79167(13) 0.0753(11) Uani 1 d .
H32% H 0.0500(3) 0.4357(2) 0.78086(13) 0.090 Uiso 1 calc R
C33% C 0.0731(3) 0.32229(13) 0.68451(11) 0.0581(9) Uani 1 d .
C34% C 0.1586(3) 0.3277(2) 0.66145(14) 0.0894(12) Uani 1 d .
H34% H 0.2269(3) 0.3177(2) 0.67293(14) 0.107 Uiso 1 calc R
C35% C 0.1471(4) 0.3472(2) 0.6221(2) 0.1103(15) Uani 1 d .
H35% H 0.2067(4) 0.3502(2) 0.6069(2) 0.132 Uiso 1 calc R
C36% C 0.0489(5) 0.3622(2) 0.6053(2) 0.1040(14) Uani 1 d .
H36% H 0.0413(5) 0.3760(2) 0.5788(2) 0.125 Uiso 1 calc R
C37% C -0.0393(4) 0.3575(2) 0.6265(2) 0.0991(13) Uani 1 d .
H37% H -0.1069(4) 0.3679(2) 0.6148(2) 0.119 Uiso 1 calc R
C38% C -0.0270(3) 0.3367(2) 0.66626(14) 0.0797(11) Uani 1 d .
H38% H -0.0872(3) 0.3325(2) 0.68048(14) 0.096 Uiso 1 calc R
C39% C -0.0187(3) 0.20660(13) 0.66806(12) 0.0543(8) Uani 1 d .
C40% C 0.0140(3) 0.18076(15) 0.61899(13) 0.0676(10) Uani 1 d .
H40% H 0.0858(3) 0.18863(15) 0.61691(13) 0.081 Uiso 1 calc R
C41% C -0.0581(4) 0.1434(2) 0.57290(13) 0.0816(11) Uani 1 d .
H41% H -0.0340(4) 0.1256(2) 0.54031(13) 0.098 Uiso 1 calc R
C42% C -0.1641(4) 0.1325(2) 0.5748(2) 0.0885(12) Uani 1 d .
H42% H -0.2124(4) 0.1072(2) 0.5436(2) 0.106 Uiso 1 calc R
C43% C -0.1998(3) 0.1588(2) 0.6229(2) 0.0878(12) Uani 1 d .
H43% H -0.2726(3) 0.1519(2) 0.6243(2) 0.105 Uiso 1 calc R
C44% C -0.1269(3) 0.19563(15) 0.66936(13) 0.0735(10) Uani 1 d .
H44% H -0.1512(3) 0.21323(15) 0.70191(13) 0.088 Uiso 1 calc R
C45% C 0.0667(2) 0.16437(14) 0.75040(12) 0.0540(9) Uani 1 d .
C46% C 0.0719(3) 0.1127(2) 0.70659(14) 0.0679(10) Uani 1 d .
H46% H 0.0994(3) 0.1130(2) 0.67761(14) 0.082 Uiso 1 calc R
C47% C 0.0371(3) 0.0604(2) 0.7051(2) 0.0838(11) Uani 1 d .
H47% H 0.0423(3) 0.0259(2) 0.6755(2) 0.101 Uiso 1 calc R
C48% C -0.0051(3) 0.0590(2) 0.7471(2) 0.0920(13) Uani 1 d .
H48% H -0.0293(3) 0.0238(2) 0.7459(2) 0.110 Uiso 1 calc R
C49% C -0.0115(3) 0.1099(2) 0.7908(2) 0.0872(12) Uani 1 d .
H49% H -0.0399(3) 0.1092(2) 0.8195(2) 0.105 Uiso 1 calc R
C50% C 0.0240(3) 0.1625(2) 0.79269(13) 0.0671(9) Uani 1 d .
H50% H 0.0192(3) 0.1968(2) 0.82255(13) 0.081 Uiso 1 calc R
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
C6A C1A C2A 116.6(3)
C6A C1A C1' 128.4(4)
C2A C1A C1' 115.0(3)
C1A C2A C3A 124.2(3)
C1A C2A H2A 117.9(2)
C3A C2A H2A 117.9(2)
C4A C3A C2A 116.4(4)
C4A C3A C1" 127.9(3)
C2A C3A C1" 115.7(3)
C5A C4A C3A 120.8(3)
C5A C4A H4A 119.6(2)
C3A C4A H4A 119.6(2)
C6A C5A C4A 121.0(3)
C6A C5A H5A 119.5(2)
C4A C5A H5A 119.5(2)
C5A C6A C1A 121.0(4)
C5A C6A H6A 119.5(2)
C1A C6A H6A 119.5(2)
C2' C1' C8A' 119.1(3)
C2' C1' C1A 123.9(3)
C8A' C1' C1A 115.1(3)
C1' C2' C3' 119.5(3)
C1' C2' C9' 121.1(3)
C3' C2' C9' 119.3(3)
C4' C3' C2' 120.9(3)
C4' C3' C15' 119.0(3)
C2' C3' C15' 120.1(3)
C3' C4' C4A' 119.1(3)
C3' C4' C21' 119.3(3)
C4A' C4' C21' 120.6(3)
C8A' C4A' C4' 118.7(3)
C8A' C4A' C5' 116.9(3)
C4' C4A' C5' 124.4(3)
C6' C5' C4A' 120.9(3)
C6' C5' C27' 119.9(4)
C4A' C5' C27' 118.3(3)
C5' C6' C7' 118.9(3)
C5' C6' C33' 120.3(3)
C7' C6' C33' 120.8(3)
C8' C7' C6' 119.9(3)
C8' C7' C39' 120.0(3)
C6' C7' C39' 120.0(3)
C7' C8' C8A' 119.6(3)
C7' C8' C45' 121.7(3)
C8A' C8' C45' 118.2(3)
C4A' C8A' C8' 119.4(3)
C4A' C8A' C1' 118.8(3)
C8' C8A' C1' 121.7(3)
C14' C9' C10' 117.4(4)
C14' C9' C2' 121.0(4)
C10' C9' C2' 121.5(4)
C11' C10' C9' 121.4(5)
C11' C10' H10' 119.3(4)
C9' C10' H10' 119.3(3)
C12' C11' C10' 120.5(6)
C12' C11' H11' 119.8(4)
C10' C11' H11' 119.8(4)
C11' C12' C13' 119.6(5)
C11' C12' H12' 120.2(4)
C13' C12' H12' 120.2(4)
C12' C13' C14' 120.0(6)
C12' C13' H13' 120.0(4)
C14' C13' H13' 120.0(4)
C9' C14' C13' 120.9(5)
C9' C14' H14' 119.5(3)
C13' C14' H14' 119.5(4)
C20' C15' C16' 117.3(4)
C20' C15' C3' 120.9(4)
C16' C15' C3' 121.6(4)
C15' C16' C17' 120.8(5)
C15' C16' H16' 119.6(3)
C17' C16' H16' 119.6(3)
C18' C17' C16' 119.6(5)
C18' C17' H17' 120.2(3)
C16' C17' H17' 120.2(3)
C19' C18' C17' 120.5(5)
C19' C18' H18' 119.8(4)
C17' C18' H18' 119.8(3)
C18' C19' C20' 119.9(5)
C18' C19' H19' 120.1(4)
C20' C19' H19' 120.1(4)
C15' C20' C19' 122.0(4)
C15' C20' H20' 119.0(2)
C19' C20' H20' 119.0(4)
C26' C21' C22' 118.3(3)
C26' C21' C4' 118.1(3)
C22' C21' C4' 123.5(3)
C21' C22' C23' 120.7(4)
C21' C22' H22' 119.6(2)
C23' C22' H22' 119.6(3)
C24' C23' C22' 119.6(4)
C24' C23' H23' 120.2(3)
C22' C23' H23' 120.2(3)
C23' C24' C25' 120.1(4)
C23' C24' H24' 119.9(3)
C25' C24' H24' 119.9(3)
C26' C25' C24' 120.0(4)
C26' C25' H25' 120.0(3)
C24' C25' H25' 120.0(3)
C21' C26' C25' 121.2(4)
C21' C26' H26' 119.4(2)
C25' C26' H26' 119.4(3)
C32' C27' C28' 118.4(5)
C32' C27' C5' 123.8(5)
C28' C27' C5' 117.8(4)
C27' C28' C29' 122.9(5)
C27' C28' H28' 118.6(3)
C29' C28' H28' 118.6(4)
C30' C29' C28' 114.7(7)
C30' C29' H29' 122.6(5)
C28' C29' H29' 122.6(4)
C31' C30' C29' 124.6(7)
C31' C30' H30' 117.7(5)
C29' C30' H30' 117.7(5)
C30' C31' C32' 119.2(7)
C30' C31' H31' 120.4(5)
C32' C31' H31' 120.4(5)
C27' C32' C31' 120.1(6)
C27' C32' H32' 119.9(4)
C31' C32' H32' 119.9(5)
C34' C33' C38' 117.8(4)
C34' C33' C6' 120.0(4)
C38' C33' C6' 122.2(5)
C33' C34' C35' 121.4(5)
C33' C34' H34' 119.3(3)
C35' C34' H34' 119.3(4)
C36' C35' C34' 118.7(5)
C36' C35' H35' 120.6(4)
C34' C35' H35' 120.6(4)
C35' C36' C37' 122.5(5)
C35' C36' H36' 118.7(4)
C37' C36' H36' 118.7(4)
C36' C37' C38' 119.1(5)
C36' C37' H37' 120.5(4)
C38' C37' H37' 120.5(4)
C33' C38' C37' 120.4(5)
C33' C38' H38' 119.8(3)
C37' C38' H38' 119.8(4)
C40' C39' C44' 118.6(4)
C40' C39' C7' 120.4(4)
C44' C39' C7' 120.9(4)
C41' C40' C39' 121.1(5)
C41' C40' H40' 119.5(3)
C39' C40' H40' 119.5(3)
C40' C41' C42' 120.1(5)
C40' C41' H41' 119.9(3)
C42' C41' H41' 119.9(3)
C41' C42' C43' 120.9(5)
C41' C42' H42' 119.6(3)
C43' C42' H42' 119.6(4)
C42' C43' C44' 118.8(5)
C42' C43' H43' 120.6(4)
C44' C43' H43' 120.6(3)
C43' C44' C39' 120.4(4)
C43' C44' H44' 119.8(3)
C39' C44' H44' 119.8(3)
C50' C45' C46' 117.7(4)
C50' C45' C8' 118.2(3)
C46' C45' C8' 124.1(4)
C45' C46' C47' 120.3(4)
C45' C46' H46' 119.9(3)
C47' C46' H46' 119.9(3)
C48' C47' C46' 121.7(4)
C48' C47' H47' 119.2(3)
C46' C47' H47' 119.2(3)
C47' C48' C49' 118.4(4)
C47' C48' H48' 120.8(3)
C49' C48' H48' 120.8(3)
C50' C49' C48' 119.5(5)
C50' C49' H49' 120.3(3)
C48' C49' H49' 120.3(3)
C45' C50' C49' 122.4(4)
C45' C50' H50' 118.8(2)
C49' C50' H50' 118.8(3)
C2" C1" C8A" 118.0(4)
C2" C1" C3A 123.8(3)
C8A" C1" C3A 116.6(3)
C1" C2" C3" 120.4(3)
C1" C2" C9" 120.9(4)
C3" C2" C9" 118.6(3)
C4" C3" C2" 121.1(3)
C4" C3" C15" 118.1(4)
C2" C3" C15" 120.7(3)
C3" C4" C4A" 119.2(4)
C3" C4" C21" 119.0(3)
C4A" C4" C21" 120.8(3)
C8A" C4A" C5" 118.0(3)
C8A" C4A" C4" 118.1(3)
C5" C4A" C4" 123.8(3)
C6" C5" C4A" 119.7(3)
C6" C5" C27" 120.3(3)
C4A" C5" C27" 119.5(3)
C5" C6" C7" 120.4(3)
C5" C6" C33" 120.3(3)
C7" C6" C33" 119.4(3)
C8" C7" C6" 120.1(3)
C8" C7" C39" 119.5(3)
C6" C7" C39" 120.2(3)
C7" C8" C8A" 119.0(3)
C7" C8" C45" 121.7(3)
C8A" C8" C45" 118.5(3)
C4A" C8A" C8" 119.2(3)
C4A" C8A" C1" 119.9(3)
C8" C8A" C1" 120.8(3)
C10" C9" C14" 118.3(3)
C10" C9" C2" 122.9(3)
C14" C9" C2" 118.7(3)
C9" C10" C11" 119.5(4)
C9" C10" H10" 120.3(2)
C11" C10" H10" 120.3(3)
C12" C11" C10" 119.4(5)
C12" C11" H11" 120.3(3)
C10" C11" H11" 120.3(3)
C13" C12" C11" 121.4(5)
C13" C12" H12" 119.3(3)
C11" C12" H12" 119.3(3)
C12" C13" C14" 119.3(5)
C12" C13" H13" 120.4(3)
C14" C13" H13" 120.4(3)
C13" C14" C9" 122.0(4)
C13" C14" H14" 119.0(3)
C9" C14" H14" 119.0(2)
C20" C15" C16" 117.8(3)
C20" C15" C3" 121.5(3)
C16" C15" C3" 120.4(3)
C15" C16" C17" 120.8(4)
C15" C16" H16" 119.6(2)
C17" C16" H16" 119.6(3)
C18" C17" C16" 119.4(4)
C18" C17" H17" 120.3(3)
C16" C17" H17" 120.3(3)
C19" C18" C17" 121.1(4)
C19" C18" H18" 119.4(3)
C17" C18" H18" 119.4(3)
C18" C19" C20" 119.9(4)
C18" C19" H19" 120.0(3)
C20" C19" H19" 120.0(3)
C15" C20" C19" 120.9(4)
C15" C20" H20" 119.6(2)
C19" C20" H20" 119.6(3)
C22" C21" C26" 118.6(5)
C22" C21" C4" 124.4(5)
C26" C21" C4" 116.8(4)
C21" C22" C23" 121.1(5)
C21" C22" H22" 119.5(4)
C23" C22" H22" 119.5(4)
C24" C23" C22" 118.0(7)
C24" C23" H23" 121.0(6)
C22" C23" H23" 121.0(4)
C23" C24" C25" 123.7(8)
C23" C24" H24" 118.2(6)
C25" C24" H24" 118.2(6)
C24" C25" C26" 117.5(7)
C24" C25" H25" 121.3(6)
C26" C25" H25" 121.3(4)
C25" C26" C21" 121.1(5)
C25" C26" H26" 119.5(4)
C21" C26" H26" 119.5(3)
C32" C27" C28" 118.2(4)
C32" C27" C5" 122.4(4)
C28" C27" C5" 119.4(4)
C27" C28" C29" 120.6(5)
C27" C28" H28" 119.7(3)
C29" C28" H28" 119.7(4)
C30" C29" C28" 118.5(6)
C30" C29" H29" 120.7(4)
C28" C29" H29" 120.7(4)
C31" C30" C29" 122.9(6)
C31" C30" H30" 118.6(4)
C29" C30" H30" 118.6(4)
C30" C31" C32" 116.8(6)
C30" C31" H31" 121.6(4)
C32" C31" H31" 121.6(4)
C27" C32" C31" 123.1(5)
C27" C32" H32" 118.5(3)
C31" C32" H32" 118.5(4)
C38" C33" C34" 119.1(4)
C38" C33" C6" 121.4(4)
C34" C33" C6" 119.5(4)
C33" C34" C35" 121.0(5)
C33" C34" H34" 119.5(3)
C35" C34" H34" 119.5(4)
C36" C35" C34" 117.7(5)
C36" C35" H35" 121.2(4)
C34" C35" H35" 121.2(4)
C35" C36" C37" 124.5(5)
C35" C36" H36" 117.7(3)
C37" C36" H36" 117.7(3)
C36" C37" C38" 117.5(5)
C36" C37" H37" 121.2(3)
C38" C37" H37" 121.2(3)
C33" C38" C37" 120.1(5)
C33" C38" H38" 119.9(3)
C37" C38" H38" 119.9(4)
C44" C39" C40" 118.3(3)
C44" C39" C7" 121.7(3)
C40" C39" C7" 120.0(3)
C39" C40" C41" 120.1(4)
C39" C40" H40" 119.9(2)
C41" C40" H40" 119.9(3)
C42" C41" C40" 120.8(4)
C42" C41" H41" 119.6(3)
C40" C41" H41" 119.6(3)
C41" C42" C43" 120.1(4)
C41" C42" H42" 120.0(3)
C43" C42" H42" 120.0(3)
C42" C43" C44" 119.5(4)
C42" C43" H43" 120.3(3)
C44" C43" H43" 120.3(3)
C43" C44" C39" 121.2(4)
C43" C44" H44" 119.4(3)
C39" C44" H44" 119.4(2)
C46" C45" C50" 117.5(3)
C46" C45" C8" 124.4(3)
C50" C45" C8" 118.1(3)
C45" C46" C47" 121.8(4)
C45" C46" H46" 119.1(2)
C47" C46" H46" 119.1(3)
C48" C47" C46" 119.1(4)
C48" C47" H47" 120.4(3)
C46" C47" H47" 120.4(3)
C49" C48" C47" 121.0(4)
C49" C48" H48" 119.5(3)
C47" C48" H48" 119.5(3)
C48" C49" C50" 119.2(4)
C48" C49" H49" 120.4(3)
C50" C49" H49" 120.4(3)
C45" C50" C49" 121.4(4)
C45" C50" H50" 119.3(2)
C49" C50" H50" 119.3(3)
C6B C1B C2B 116.9(3)
C6B C1B C1# 127.6(3)
C2B C1B C1# 115.5(3)
C1B C2B C3B 124.1(3)
C1B C2B H2B 118.0(2)
C3B C2B H2B 118.0(2)
C4B C3B C2B 116.8(3)
C4B C3B C1% 127.2(3)
C2B C3B C1% 116.0(3)
C5B C4B C3B 120.4(3)
C5B C4B H4B 119.8(2)
C3B C4B H4B 119.8(2)
C4B C5B C6B 121.7(3)
C4B C5B H5B 119.2(2)
C6B C5B H5B 119.2(2)
C1B C6B C5B 120.1(3)
C1B C6B H6B 119.9(2)
C5B C6B H6B 119.9(2)
C2# C1# C8A# 119.4(3)
C2# C1# C1B 123.3(3)
C8A# C1# C1B 115.7(3)
C1# C2# C3# 119.2(3)
C1# C2# C9# 122.0(3)
C3# C2# C9# 118.8(3)
C4# C3# C2# 121.9(3)
C4# C3# C15# 119.4(3)
C2# C3# C15# 118.8(3)
C3# C4# C4A# 119.7(3)
C3# C4# C21# 116.6(3)
C4A# C4# C21# 123.4(3)
C8A# C4A# C4# 117.3(3)
C8A# C4A# C5# 117.2(3)
C4# C4A# C5# 125.5(3)
C6# C5# C4A# 120.3(3)
C6# C5# C27# 116.4(3)
C4A# C5# C27# 123.3(3)
C5# C6# C7# 120.5(3)
C5# C6# C33# 121.2(3)
C7# C6# C33# 118.2(3)
C8# C7# C6# 119.9(3)
C8# C7# C39# 120.6(3)
C6# C7# C39# 119.5(3)
C7# C8# C8A# 119.7(3)
C7# C8# C45# 121.2(3)
C8A# C8# C45# 118.4(3)
C4A# C8A# C8# 119.6(3)
C4A# C8A# C1# 119.8(3)
C8# C8A# C1# 120.5(3)
C14# C9# C10# 117.9(3)
C14# C9# C2# 121.0(3)
C10# C9# C2# 121.0(4)
C11# C10# C9# 121.5(4)
C11# C10# H10# 119.2(3)
C9# C10# H10# 119.2(2)
C12# C11# C10# 119.5(4)
C12# C11# H11# 120.2(3)
C10# C11# H11# 120.2(3)
C11# C12# C13# 120.8(4)
C11# C12# H12# 119.6(3)
C13# C12# H12# 119.6(3)
C12# C13# C14# 119.0(5)
C12# C13# H13# 120.5(3)
C14# C13# H13# 120.5(3)
C9# C14# C13# 121.1(4)
C9# C14# H14# 119.4(2)
C13# C14# H14# 119.4(3)
C20# C15# C16# 117.4(4)
C20# C15# C3# 119.2(3)
C16# C15# C3# 123.4(4)
C15# C16# C17# 120.6(5)
C15# C16# H16# 119.7(3)
C17# C16# H16# 119.7(3)
C18# C17# C16# 120.0(5)
C18# C17# H17# 120.0(3)
C16# C17# H17# 120.0(3)
C19# C18# C17# 120.9(5)
C19# C18# H18# 119.5(4)
C17# C18# H18# 119.5(3)
C18# C19# C20# 118.9(6)
C18# C19# H19# 120.6(4)
C20# C19# H19# 120.6(4)
C15# C20# C19# 122.1(5)
C15# C20# H20# 119.0(2)
C19# C20# H20# 119.0(4)
C26# C21# C22# 118.2(3)
C26# C21# C4# 118.2(3)
C22# C21# C4# 123.3(3)
C21# C22# C23# 121.4(5)
C21# C22# H22# 119.3(2)
C23# C22# H22# 119.3(4)
C24# C23# C22# 119.3(5)
C24# C23# H23# 120.4(4)
C22# C23# H23# 120.4(4)
C23# C24# C25# 122.1(6)
C23# C24# H24# 118.9(4)
C25# C24# H24# 118.9(4)
C24# C25# C26# 118.3(5)
C24# C25# H25# 120.8(4)
C26# C25# H25# 120.8(4)
C21# C26# C25# 120.7(5)
C21# C26# H26# 119.6(2)
C25# C26# H26# 119.6(4)
C28# C27# C32# 117.8(3)
C28# C27# C5# 121.9(3)
C32# C27# C5# 120.3(4)
C27# C28# C29# 122.1(4)
C27# C28# H28# 119.0(2)
C29# C28# H28# 119.0(3)
C30# C29# C28# 119.2(4)
C30# C29# H29# 120.4(3)
C28# C29# H29# 120.4(3)
C29# C30# C31# 120.7(4)
C29# C30# H30# 119.7(3)
C31# C30# H30# 119.7(3)
C30# C31# C32# 120.2(4)
C30# C31# H31# 119.9(3)
C32# C31# H31# 119.9(3)
C27# C32# C31# 120.1(4)
C27# C32# H32# 120.0(2)
C31# C32# H32# 120.0(3)
C38# C33# C34# 117.6(4)
C38# C33# C6# 121.8(4)
C34# C33# C6# 120.5(3)
C33# C34# C35# 121.1(5)
C33# C34# H34# 119.5(2)
C35# C34# H34# 119.5(4)
C36# C35# C34# 121.3(6)
C36# C35# H35# 119.4(4)
C34# C35# H35# 119.4(4)
C35# C36# C37# 118.5(5)
C35# C36# H36# 120.8(4)
C37# C36# H36# 120.8(4)
C36# C37# C38# 121.9(5)
C36# C37# H37# 119.1(4)
C38# C37# H37# 119.1(4)
C33# C38# C37# 119.6(5)
C33# C38# H38# 120.2(3)
C37# C38# H38# 120.2(4)
C44# C39# C40# 119.0(3)
C44# C39# C7# 121.4(4)
C40# C39# C7# 119.6(4)
C41# C40# C39# 120.1(4)
C41# C40# H40# 119.9(3)
C39# C40# H40# 119.9(2)
C42# C41# C40# 120.6(5)
C42# C41# H41# 119.7(3)
C40# C41# H41# 119.7(3)
C41# C42# C43# 121.1(4)
C41# C42# H42# 119.5(3)
C43# C42# H42# 119.5(3)
C42# C43# C44# 118.8(4)
C42# C43# H43# 120.6(3)
C44# C43# H43# 120.6(3)
C39# C44# C43# 120.4(4)
C39# C44# H44# 119.8(2)
C43# C44# H44# 119.8(3)
C50# C45# C46# 118.4(3)
C50# C45# C8# 117.4(3)
C46# C45# C8# 124.1(4)
C47# C46# C45# 120.7(4)
C47# C46# H46# 119.6(3)
C45# C46# H46# 119.6(3)
C46# C47# C48# 120.6(4)
C46# C47# H47# 119.7(3)
C48# C47# H47# 119.7(3)
C47# C48# C49# 120.0(4)
C47# C48# H48# 120.0(3)
C49# C48# H48# 120.0(3)
C48# C49# C50# 119.2(5)
C48# C49# H49# 120.4(3)
C50# C49# H49# 120.4(3)
C45# C50# C49# 121.2(4)
C45# C50# H50# 119.4(2)
C49# C50# H50# 119.4(3)
C2% C1% C8A% 117.9(4)
C2% C1% C3B 124.9(3)
C8A% C1% C3B 115.8(3)
C1% C2% C3% 119.9(3)
C1% C2% C9% 120.5(4)
C3% C2% C9% 119.5(3)
C4% C3% C2% 120.9(3)
C4% C3% C15% 117.2(4)
C2% C3% C15% 121.9(3)
C3% C4% C4A% 118.8(4)
C3% C4% C21% 121.1(3)
C4A% C4% C21% 119.1(3)
C8A% C4A% C5% 118.7(3)
C8A% C4A% C4% 117.9(3)
C5% C4A% C4% 123.4(3)
C6% C5% C4A% 119.0(3)
C6% C5% C27% 122.6(3)
C4A% C5% C27% 117.6(3)
C5% C6% C7% 119.6(3)
C5% C6% C33% 119.0(3)
C7% C6% C33% 121.3(3)
C8% C7% C6% 120.1(3)
C8% C7% C39% 120.0(3)
C6% C7% C39% 119.8(3)
C7% C8% C8A% 118.8(3)
C7% C8% C45% 123.6(3)
C8A% C8% C45% 117.0(3)
C4A% C8A% C1% 119.2(3)
C4A% C8A% C8% 118.2(3)
C1% C8A% C8% 122.6(3)
C10% C9% C14% 118.3(3)
C10% C9% C2% 121.3(3)
C14% C9% C2% 120.3(3)
C9% C10% C11% 120.0(4)
C9% C10% H10% 120.0(2)
C11% C10% H10% 120.0(3)
C12% C11% C10% 120.0(4)
C12% C11% H11% 120.0(3)
C10% C11% H11% 120.0(3)
C13% C12% C11% 120.5(4)
C13% C12% H12% 119.7(3)
C11% C12% H12% 119.7(3)
C12% C13% C14% 120.0(4)
C12% C13% H13% 120.0(3)
C14% C13% H13% 120.0(3)
C13% C14% C9% 121.0(4)
C13% C14% H14% 119.5(3)
C9% C14% H14% 119.5(2)
C16% C15% C20% 118.0(3)
C16% C15% C3% 121.1(3)
C20% C15% C3% 120.3(3)
C15% C16% C17% 120.7(4)
C15% C16% H16% 119.7(2)
C17% C16% H16% 119.7(3)
C18% C17% C16% 119.9(4)
C18% C17% H17% 120.1(3)
C16% C17% H17% 120.1(3)
C19% C18% C17% 120.9(4)
C19% C18% H18% 119.6(3)
C17% C18% H18% 119.6(3)
C18% C19% C20% 119.3(4)
C18% C19% H19% 120.3(3)
C20% C19% H19% 120.3(3)
C15% C20% C19% 121.2(4)
C15% C20% H20% 119.4(2)
C19% C20% H20% 119.4(3)
C22% C21% C26% 118.4(4)
C22% C21% C4% 124.2(4)
C26% C21% C4% 117.3(3)
C21% C22% C23% 119.1(4)
C21% C22% H22% 120.5(3)
C23% C22% H22% 120.5(3)
C24% C23% C22% 120.9(4)
C24% C23% H23% 119.6(4)
C22% C23% H23% 119.6(3)
C25% C24% C23% 119.9(5)
C25% C24% H24% 120.1(4)
C23% C24% H24% 120.1(3)
C24% C25% C26% 120.4(5)
C24% C25% H25% 119.8(4)
C26% C25% H25% 119.8(3)
C25% C26% C21% 121.3(4)
C25% C26% H26% 119.3(3)
C21% C26% H26% 119.3(3)
C32% C27% C28% 117.7(3)
C32% C27% C5% 123.7(3)
C28% C27% C5% 118.5(4)
C29% C28% C27% 121.1(4)
C29% C28% H28% 119.5(3)
C27% C28% H28% 119.5(2)
C30% C29% C28% 120.1(4)
C30% C29% H29% 120.0(3)
C28% C29% H29% 120.0(3)
C29% C30% C31% 120.6(4)
C29% C30% H30% 119.7(3)
C31% C30% H30% 119.7(3)
C30% C31% C32% 119.8(4)
C30% C31% H31% 120.1(3)
C32% C31% H31% 120.1(3)
C27% C32% C31% 120.7(4)
C27% C32% H32% 119.6(2)
C31% C32% H32% 119.6(3)
C34% C33% C38% 117.6(3)
C34% C33% C6% 119.5(3)
C38% C33% C6% 122.9(3)
C33% C34% C35% 122.1(4)
C33% C34% H34% 118.9(2)
C35% C34% H34% 118.9(3)
C36% C35% C34% 119.6(4)
C36% C35% H35% 120.2(3)
C34% C35% H35% 120.2(3)
C35% C36% C37% 120.8(4)
C35% C36% H36% 119.6(3)
C37% C36% H36% 119.6(3)
C36% C37% C38% 119.1(4)
C36% C37% H37% 120.5(3)
C38% C37% H37% 120.5(3)
C33% C38% C37% 120.7(4)
C33% C38% H38% 119.6(2)
C37% C38% H38% 119.6(3)
C40% C39% C44% 118.0(3)
C40% C39% C7% 121.4(3)
C44% C39% C7% 120.6(3)
C39% C40% C41% 121.0(3)
C39% C40% H40% 119.5(2)
C41% C40% H40% 119.5(3)
C42% C41% C40% 120.4(4)
C42% C41% H41% 119.8(2)
C40% C41% H41% 119.8(3)
C41% C42% C43% 119.9(3)
C41% C42% H42% 120.1(2)
C43% C42% H42% 120.1(2)
C42% C43% C44% 119.7(4)
C42% C43% H43% 120.2(2)
C44% C43% H43% 120.2(3)
C39% C44% C43% 121.0(4)
C39% C44% H44% 119.5(2)
C43% C44% H44% 119.5(3)
C46% C45% C50% 118.1(3)
C46% C45% C8% 123.8(3)
C50% C45% C8% 118.1(3)
C47% C46% C45% 121.0(3)
C47% C46% H46% 119.5(2)
C45% C46% H46% 119.5(2)
C48% C47% C46% 120.3(4)
C48% C47% H47% 119.8(3)
C46% C47% H47% 119.8(3)
C49% C48% C47% 119.5(4)
C49% C48% H48% 120.2(3)
C47% C48% H48% 120.2(3)
C48% C49% C50% 120.3(4)
C48% C49% H49% 119.8(3)
C50% C49% H49% 119.8(2)
C49% C50% C45% 120.6(3)
C49% C50% H50% 119.7(3)
C45% C50% H50% 119.7(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1A C6A 1.383(5)
C1A C2A 1.387(5)
C1A C1' 1.516(5)
C2A C3A 1.406(5)
C2A H2A 0.93
C3A C4A 1.382(5)
C3A C1" 1.493(5)
C4A C5A 1.381(5)
C4A H4A 0.93
C5A C6A 1.378(5)
C5A H5A 0.93
C6A H6A 0.93
C1' C2' 1.378(5)
C1' C8A' 1.446(5)
C2' C3' 1.441(5)
C2' C9' 1.492(5)
C3' C4' 1.383(5)
C3' C15' 1.493(5)
C4' C4A' 1.432(5)
C4' C21' 1.501(5)
C4A' C8A' 1.403(5)
C4A' C5' 1.442(5)
C5' C6' 1.394(5)
C5' C27' 1.486(6)
C6' C7' 1.433(5)
C6' C33' 1.489(6)
C7' C8' 1.381(5)
C7' C39' 1.496(6)
C8' C8A' 1.436(5)
C8' C45' 1.499(5)
C9' C14' 1.365(5)
C9' C10' 1.381(5)
C10' C11' 1.376(6)
C10' H10' 0.93
C11' C12' 1.352(8)
C11' H11' 0.93
C12' C13' 1.357(8)
C12' H12' 0.93
C13' C14' 1.401(7)
C13' H13' 0.93
C14' H14' 0.93
C15' C20' 1.361(5)
C15' C16' 1.389(5)
C16' C17' 1.390(7)
C16' H16' 0.93
C17' C18' 1.365(7)
C17' H17' 0.93
C18' C19' 1.341(7)
C18' H18' 0.93
C19' C20' 1.386(6)
C19' H19' 0.93
C20' H20' 0.93
C21' C26' 1.371(5)
C21' C22' 1.383(5)
C22' C23' 1.398(6)
C22' H22' 0.93
C23' C24' 1.355(7)
C23' H23' 0.93
C24' C25' 1.380(7)
C24' H24' 0.93
C25' C26' 1.373(6)
C25' H25' 0.93
C26' H26' 0.93
C27' C32' 1.373(6)
C27' C28' 1.384(6)
C28' C29' 1.398(7)
C28' H28' 0.93
C29' C30' 1.397(9)
C29' H29' 0.93
C30' C31' 1.316(9)
C30' H30' 0.93
C31' C32' 1.404(9)
C31' H31' 0.93
C32' H32' 0.93
C33' C34' 1.381(6)
C33' C38' 1.396(6)
C34' C35' 1.412(6)
C34' H34' 0.93
C35' C36' 1.347(7)
C35' H35' 0.93
C36' C37' 1.354(7)
C36' H36' 0.93
C37' C38' 1.415(7)
C37' H37' 0.93
C38' H38' 0.93
C39' C40' 1.385(6)
C39' C44' 1.396(6)
C40' C41' 1.363(6)
C40' H40' 0.93
C41' C42' 1.369(7)
C41' H41' 0.93
C42' C43' 1.382(7)
C42' H42' 0.93
C43' C44' 1.393(7)
C43' H43' 0.93
C44' H44' 0.93
C45' C50' 1.378(5)
C45' C46' 1.381(5)
C46' C47' 1.386(6)
C46' H46' 0.93
C47' C48' 1.374(6)
C47' H47' 0.93
C48' C49' 1.386(7)
C48' H48' 0.93
C49' C50' 1.384(6)
C49' H49' 0.93
C50' H50' 0.93
C1" C2" 1.381(5)
C1" C8A" 1.452(5)
C2" C3" 1.424(5)
C2" C9" 1.493(5)
C3" C4" 1.390(5)
C3" C15" 1.494(5)
C4" C4A" 1.435(5)
C4" C21" 1.492(5)
C4A" C8A" 1.404(4)
C4A" C5" 1.434(5)
C5" C6" 1.391(5)
C5" C27" 1.489(5)
C6" C7" 1.410(5)
C6" C33" 1.519(5)
C7" C8" 1.388(5)
C7" C39" 1.502(5)
C8" C8A" 1.436(5)
C8" C45" 1.483(5)
C9" C10" 1.364(5)
C9" C14" 1.386(5)
C10" C11" 1.407(6)
C10" H10" 0.93
C11" C12" 1.369(7)
C11" H11" 0.93
C12" C13" 1.333(7)
C12" H12" 0.93
C13" C14" 1.365(6)
C13" H13" 0.93
C14" H14" 0.93
C15" C20" 1.374(5)
C15" C16" 1.384(5)
C16" C17" 1.390(6)
C16" H16" 0.93
C17" C18" 1.352(7)
C17" H17" 0.93
C18" C19" 1.348(7)
C18" H18" 0.93
C19" C20" 1.385(6)
C19" H19" 0.93
C20" H20" 0.93
C21" C22" 1.352(6)
C21" C26" 1.408(6)
C22" C23" 1.415(8)
C22" H22" 0.93
C23" C24" 1.340(9)
C23" H23" 0.93
C24" C25" 1.375(9)
C24" H24" 0.93
C25" C26" 1.381(7)
C25" H25" 0.93
C26" H26" 0.93
C27" C32" 1.358(6)
C27" C28" 1.383(6)
C28" C29" 1.391(7)
C28" H28" 0.93
C29" C30" 1.365(8)
C29" H29" 0.93
C30" C31" 1.362(8)
C30" H30" 0.93
C31" C32" 1.389(6)
C31" H31" 0.93
C32" H32" 0.93
C33" C38" 1.371(6)
C33" C34" 1.381(6)
C34" C35" 1.420(6)
C34" H34" 0.93
C35" C36" 1.333(7)
C35" H35" 0.93
C36" C37" 1.353(7)
C36" H36" 0.93
C37" C38" 1.437(6)
C37" H37" 0.93
C38" H38" 0.93
C39" C44" 1.381(5)
C39" C40" 1.382(5)
C40" C41" 1.385(5)
C40" H40" 0.93
C41" C42" 1.350(6)
C41" H41" 0.93
C42" C43" 1.377(6)
C42" H42" 0.93
C43" C44" 1.378(6)
C43" H43" 0.93
C44" H44" 0.93
C45" C46" 1.379(5)
C45" C50" 1.390(5)
C46" C47" 1.382(5)
C46" H46" 0.93
C47" C48" 1.375(6)
C47" H47" 0.93
C48" C49" 1.365(6)
C48" H48" 0.93
C49" C50" 1.390(5)
C49" H49" 0.93
C50" H50" 0.93
C1B C6B 1.383(4)
C1B C2B 1.389(4)
C1B C1# 1.519(5)
C2B C3B 1.403(5)
C2B H2B 0.93
C3B C4B 1.380(5)
C3B C1% 1.493(5)
C4B C5B 1.371(5)
C4B H4B 0.93
C5B C6B 1.391(5)
C5B H5B 0.93
C6B H6B 0.93
C1# C2# 1.376(5)
C1# C8A# 1.440(4)
C2# C3# 1.429(5)
C2# C9# 1.497(5)
C3# C4# 1.382(4)
C3# C15# 1.498(5)
C4# C4A# 1.438(5)
C4# C21# 1.506(5)
C4A# C8A# 1.429(4)
C4A# C5# 1.445(5)
C5# C6# 1.390(5)
C5# C27# 1.496(5)
C6# C7# 1.428(5)
C6# C33# 1.491(5)
C7# C8# 1.374(4)
C7# C39# 1.502(5)
C8# C8A# 1.437(5)
C8# C45# 1.495(5)
C9# C14# 1.375(5)
C9# C10# 1.379(5)
C10# C11# 1.376(6)
C10# H10# 0.93
C11# C12# 1.360(6)
C11# H11# 0.93
C12# C13# 1.370(7)
C12# H12# 0.93
C13# C14# 1.393(6)
C13# H13# 0.93
C14# H14# 0.93
C15# C20# 1.374(5)
C15# C16# 1.376(5)
C16# C17# 1.405(7)
C16# H16# 0.93
C17# C18# 1.355(7)
C17# H17# 0.93
C18# C19# 1.353(7)
C18# H18# 0.93
C19# C20# 1.399(6)
C19# H19# 0.93
C20# H20# 0.93
C21# C26# 1.368(5)
C21# C22# 1.371(5)
C22# C23# 1.390(7)
C22# H22# 0.93
C23# C24# 1.329(8)
C23# H23# 0.93
C24# C25# 1.362(8)
C24# H24# 0.93
C25# C26# 1.408(7)
C25# H25# 0.93
C26# H26# 0.93
C27# C28# 1.364(5)
C27# C32# 1.382(5)
C28# C29# 1.383(5)
C28# H28# 0.93
C29# C30# 1.345(6)
C29# H29# 0.93
C30# C31# 1.360(6)
C30# H30# 0.93
C31# C32# 1.387(5)
C31# H31# 0.93
C32# H32# 0.93
C33# C38# 1.380(5)
C33# C34# 1.382(5)
C34# C35# 1.388(6)
C34# H34# 0.93
C35# C36# 1.342(8)
C35# H35# 0.93
C36# C37# 1.361(7)
C36# H36# 0.93
C37# C38# 1.396(7)
C37# H37# 0.93
C38# H38# 0.93
C39# C44# 1.382(5)
C39# C40# 1.385(5)
C40# C41# 1.378(6)
C40# H40# 0.93
C41# C42# 1.351(6)
C41# H41# 0.93
C42# C43# 1.375(6)
C42# H42# 0.93
C43# C44# 1.399(6)
C43# H43# 0.93
C44# H44# 0.93
C45# C50# 1.381(5)
C45# C46# 1.383(5)
C46# C47# 1.367(6)
C46# H46# 0.93
C47# C48# 1.371(6)
C47# H47# 0.93
C48# C49# 1.379(7)
C48# H48# 0.93
C49# C50# 1.383(5)
C49# H49# 0.93
C50# H50# 0.93
C1% C2% 1.391(5)
C1% C8A% 1.447(4)
C2% C3% 1.427(5)
C2% C9% 1.497(5)
C3% C4% 1.379(5)
C3% C15% 1.497(5)
C4% C4A% 1.442(5)
C4% C21% 1.495(5)
C4A% C8A% 1.391(4)
C4A% C5% 1.438(4)
C5% C6% 1.386(5)
C5% C27% 1.494(5)
C6% C7% 1.433(4)
C6% C33% 1.494(5)
C7% C8% 1.378(4)
C7% C39% 1.488(5)
C8% C8A% 1.448(5)
C8% C45% 1.499(4)
C9% C10% 1.376(5)
C9% C14% 1.381(5)
C10% C11% 1.403(6)
C10% H10% 0.93
C11% C12% 1.355(7)
C11% H11% 0.93
C12% C13% 1.353(7)
C12% H12% 0.93
C13% C14% 1.380(6)
C13% H13% 0.93
C14% H14% 0.93
C15% C16% 1.378(5)
C15% C20% 1.381(5)
C16% C17% 1.380(6)
C16% H16% 0.93
C17% C18% 1.361(6)
C17% H17% 0.93
C18% C19% 1.355(6)
C18% H18% 0.93
C19% C20% 1.382(6)
C19% H19% 0.93
C20% H20% 0.93
C21% C22% 1.386(5)
C21% C26% 1.388(5)
C22% C23% 1.393(6)
C22% H22% 0.93
C23% C24% 1.373(6)
C23% H23% 0.93
C24% C25% 1.345(7)
C24% H24% 0.93
C25% C26% 1.369(6)
C25% H25% 0.93
C26% H26% 0.93
C27% C32% 1.372(5)
C27% C28% 1.380(5)
C28% C29% 1.376(5)
C28% H28% 0.93
C29% C30% 1.346(6)
C29% H29% 0.93
C30% C31% 1.354(6)
C30% H30% 0.93
C31% C32% 1.390(5)
C31% H31% 0.93
C32% H32% 0.93
C33% C34% 1.367(5)
C33% C38% 1.373(5)
C34% C35% 1.367(5)
C34% H34% 0.93
C35% C36% 1.348(6)
C35% H35% 0.93
C36% C37% 1.359(6)
C36% H36% 0.93
C37% C38% 1.398(5)
C37% H37% 0.93
C38% H38% 0.93
C39% C40% 1.377(5)
C39% C44% 1.381(5)
C40% C41% 1.379(5)
C40% H40% 0.93
C41% C42% 1.358(5)
C41% H41% 0.93
C42% C43% 1.374(6)
C42% H42% 0.93
C43% C44% 1.385(5)
C43% H43% 0.93
C44% H44% 0.93
C45% C46% 1.379(5)
C45% C50% 1.388(5)
C46% C47% 1.378(5)
C46% H46% 0.93
C47% C48% 1.373(6)
C47% H47% 0.93
C48% C49% 1.368(6)
C48% H48% 0.93
C49% C50% 1.384(5)
C49% H49% 0.93
C50% H50% 0.93
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C6A C1A C2A C3A 0.9(4)
C1' C1A C2A C3A -179.7(3)
C1A C2A C3A C4A 0.7(4)
C1A C2A C3A C1" 179.8(3)
C2A C3A C4A C5A -1.6(4)
C1" C3A C4A C5A 179.3(3)
C3A C4A C5A C6A 1.1(5)
C4A C5A C6A C1A 0.6(5)
C2A C1A C6A C5A -1.5(4)
C1' C1A C6A C5A 179.1(3)
C6A C1A C1' C2' 68.4(5)
C2A C1A C1' C2' -111.0(4)
C6A C1A C1' C8A' -127.7(3)
C2A C1A C1' C8A' 53.0(4)
C8A' C1' C2' C3' -3.1(5)
C1A C1' C2' C3' 160.2(3)
C8A' C1' C2' C9' 176.6(3)
C1A C1' C2' C9' -20.0(5)
C1' C2' C3' C4' -7.7(5)
C9' C2' C3' C4' 172.5(3)
C1' C2' C3' C15' 170.9(3)
C9' C2' C3' C15' -8.8(5)
C2' C3' C4' C4A' 2.9(5)
C15' C3' C4' C4A' -175.7(3)
C2' C3' C4' C21' 172.0(3)
C15' C3' C4' C21' -6.6(5)
C3' C4' C4A' C8A' 12.7(5)
C21' C4' C4A' C8A' -156.2(3)
C3' C4' C4A' C5' -166.0(3)
C21' C4' C4A' C5' 25.1(5)
C8A' C4A' C5' C6' 11.5(5)
C4' C4A' C5' C6' -169.8(3)
C8A' C4A' C5' C27' -158.2(3)
C4' C4A' C5' C27' 20.5(5)
C4A' C5' C6' C7' 6.3(5)
C27' C5' C6' C7' 175.9(4)
C4A' C5' C6' C33' -175.3(4)
C27' C5' C6' C33' -5.7(6)
C5' C6' C7' C8' -12.6(5)
C33' C6' C7' C8' 169.0(4)
C5' C6' C7' C39' 170.9(3)
C33' C6' C7' C39' -7.4(6)
C6' C7' C8' C8A' 0.8(5)
C39' C7' C8' C8A' 177.3(3)
C6' C7' C8' C45' 172.5(3)
C39' C7' C8' C45' -11.0(5)
C4' C4A' C8A' C8' 157.9(3)
C5' C4A' C8A' C8' -23.3(5)
C4' C4A' C8A' C1' -23.5(5)
C5' C4A' C8A' C1' 155.3(3)
C7' C8' C8A' C4A' 17.6(5)
C45' C8' C8A' C4A' -154.4(3)
C7' C8' C8A' C1' -161.0(3)
C45' C8' C8A' C1' 27.0(5)
C2' C1' C8A' C4A' 18.8(5)
C1A C1' C8A' C4A' -146.0(3)
C2' C1' C8A' C8' -162.6(3)
C1A C1' C8A' C8' 32.6(5)
C1' C2' C9' C14' -70.3(5)
C3' C2' C9' C14' 109.5(4)
C1' C2' C9' C10' 110.0(4)
C3' C2' C9' C10' -70.2(5)
C14' C9' C10' C11' 1.2(5)
C2' C9' C10' C11' -179.1(3)
C9' C10' C11' C12' 1.7(7)
C10' C11' C12' C13' -3.9(8)
C11' C12' C13' C14' 3.2(8)
C10' C9' C14' C13' -1.9(5)
C2' C9' C14' C13' 178.4(3)
C12' C13' C14' C9' -0.3(7)
C4' C3' C15' C20' 82.2(5)
C2' C3' C15' C20' -96.5(4)
C4' C3' C15' C16' -92.5(4)
C2' C3' C15' C16' 88.8(4)
C20' C15' C16' C17' 0.2(6)
C3' C15' C16' C17' 175.1(4)
C15' C16' C17' C18' 1.0(7)
C16' C17' C18' C19' -1.2(8)
C17' C18' C19' C20' 0.3(8)
C16' C15' C20' C19' -1.2(6)
C3' C15' C20' C19' -176.1(4)
C18' C19' C20' C15' 1.0(7)
C3' C4' C21' C26' -109.2(4)
C4A' C4' C21' C26' 59.8(5)
C3' C4' C21' C22' 66.6(5)
C4A' C4' C21' C22' -124.5(4)
C26' C21' C22' C23' 1.4(6)
C4' C21' C22' C23' -174.4(4)
C21' C22' C23' C24' -1.0(7)
C22' C23' C24' C25' -0.1(8)
C23' C24' C25' C26' 0.9(8)
C22' C21' C26' C25' -0.6(6)
C4' C21' C26' C25' 175.4(4)
C24' C25' C26' C21' -0.5(7)
C6' C5' C27' C32' 64.8(6)
C4A' C5' C27' C32' -125.3(4)
C6' C5' C27' C28' -114.3(4)
C4A' C5' C27' C28' 55.5(6)
C32' C27' C28' C29' 2.0(7)
C5' C27' C28' C29' -178.8(4)
C27' C28' C29' C30' -0.9(8)
C28' C29' C30' C31' -0.7(12)
C29' C30' C31' C32' 1.1(14)
C28' C27' C32' C31' -1.5(7)
C5' C27' C32' C31' 179.3(5)
C30' C31' C32' C27' 0.1(11)
C5' C6' C33' C34' 65.3(5)
C7' C6' C33' C34' -116.3(4)
C5' C6' C33' C38' -114.4(5)
C7' C6' C33' C38' 63.9(5)
C38' C33' C34' C35' 2.9(6)
C6' C33' C34' C35' -176.9(3)
C33' C34' C35' C36' -0.8(6)
C34' C35' C36' C37' -2.4(7)
C35' C36' C37' C38' 3.2(8)
C34' C33' C38' C37' -2.1(6)
C6' C33' C38' C37' 177.7(4)
C36' C37' C38' C33' -0.9(7)
C8' C7' C39' C40' -110.0(4)
C6' C7' C39' C40' 66.5(4)
C8' C7' C39' C44' 66.4(5)
C6' C7' C39' C44' -117.1(4)
C44' C39' C40' C41' 0.0(6)
C7' C39' C40' C41' 176.5(4)
C39' C40' C41' C42' -2.2(7)
C40' C41' C42' C43' 3.3(8)
C41' C42' C43' C44' -2.2(8)
C42' C43' C44' C39' 0.0(7)
C40' C39' C44' C43' 1.1(6)
C7' C39' C44' C43' -175.3(4)
C7' C8' C45' C50' -116.5(4)
C8A' C8' C45' C50' 55.3(4)
C7' C8' C45' C46' 62.4(5)
C8A' C8' C45' C46' -125.8(4)
C50' C45' C46' C47' 0.6(5)
C8' C45' C46' C47' -178.3(3)
C45' C46' C47' C48' 0.6(6)
C46' C47' C48' C49' -1.4(6)
C47' C48' C49' C50' 1.0(6)
C46' C45' C50' C49' -1.0(5)
C8' C45' C50' C49' 178.0(3)
C48' C49' C50' C45' 0.2(6)
C4A C3A C1" C2" 66.1(4)
C2A C3A C1" C2" -112.9(3)
C4A C3A C1" C8A" -128.5(3)
C2A C3A C1" C8A" 52.5(3)
C8A" C1" C2" C3" -4.1(4)
C3A C1" C2" C3" 161.1(3)
C8A" C1" C2" C9" 172.8(3)
C3A C1" C2" C9" -22.0(4)
C1" C2" C3" C4" -6.1(4)
C9" C2" C3" C4" 176.9(3)
C1" C2" C3" C15" 176.2(3)
C9" C2" C3" C15" -0.8(4)
C2" C3" C4" C4A" 2.7(4)
C15" C3" C4" C4A" -179.5(3)
C2" C3" C4" C21" 171.4(3)
C15" C3" C4" C21" -10.8(4)
C3" C4" C4A" C8A" 11.0(4)
C21" C4" C4A" C8A" -157.5(3)
C3" C4" C4A" C5" -168.2(3)
C21" C4" C4A" C5" 23.3(4)
C8A" C4A" C5" C6" 11.0(5)
C4" C4A" C5" C6" -169.8(3)
C8A" C4A" C5" C27" -161.0(3)
C4" C4A" C5" C27" 18.2(5)
C4A" C5" C6" C7" 5.2(5)
C27" C5" C6" C7" 177.1(4)
C4A" C5" C6" C33" -175.0(3)
C27" C5" C6" C33" -3.1(5)
C5" C6" C7" C8" -10.9(5)
C33" C6" C7" C8" 169.2(3)
C5" C6" C7" C39" 173.3(3)
C33" C6" C7" C39" -6.6(5)
C6" C7" C8" C8A" 0.4(5)
C39" C7" C8" C8A" 176.2(3)
C6" C7" C8" C45" 170.0(3)
C39" C7" C8" C45" -14.2(5)
C5" C4A" C8A" C8" -21.4(4)
C4" C4A" C8A" C8" 159.4(3)
C5" C4A" C8A" C1" 157.9(3)
C4" C4A" C8A" C1" -21.4(4)
C7" C8" C8A" C4A" 15.9(4)
C45" C8" C8A" C4A" -154.0(3)
C7" C8" C8A" C1" -163.4(3)
C45" C8" C8A" C1" 26.7(4)
C2" C1" C8A" C4A" 18.0(4)
C3A C1" C8A" C4A" -148.3(3)
C2" C1" C8A" C8" -162.8(3)
C3A C1" C8A" C8" 30.9(4)
C1" C2" C9" C10" 100.9(4)
C3" C2" C9" C10" -82.2(4)
C1" C2" C9" C14" -82.8(4)
C3" C2" C9" C14" 94.1(4)
C14" C9" C10" C11" 2.0(6)
C2" C9" C10" C11" 178.3(4)
C9" C10" C11" C12" -0.5(7)
C10" C11" C12" C13" -1.7(8)
C11" C12" C13" C14" 2.3(8)
C12" C13" C14" C9" -0.8(7)
C10" C9" C14" C13" -1.4(6)
C2" C9" C14" C13" -177.9(4)
C4" C3" C15" C20" 80.1(4)
C2" C3" C15" C20" -102.1(4)
C4" C3" C15" C16" -94.9(4)
C2" C3" C15" C16" 82.9(4)
C20" C15" C16" C17" -1.4(5)
C3" C15" C16" C17" 173.8(3)
C15" C16" C17" C18" 0.3(6)
C16" C17" C18" C19" 0.9(7)
C17" C18" C19" C20" -1.1(7)
C16" C15" C20" C19" 1.2(5)
C3" C15" C20" C19" -173.9(3)
C18" C19" C20" C15" 0.0(6)
C3" C4" C21" C22" 69.3(4)
C4A" C4" C21" C22" -122.2(3)
C3" C4" C21" C26" -105.4(4)
C4A" C4" C21" C26" 63.1(4)
C26" C21" C22" C23" -0.1(5)
C4" C21" C22" C23" -174.7(3)
C21" C22" C23" C24" 2.1(7)
C22" C23" C24" C25" -2.9(9)
C23" C24" C25" C26" 1.6(9)
C24" C25" C26" C21" 0.5(7)
C22" C21" C26" C25" -1.3(5)
C4" C21" C26" C25" 173.8(3)
C6" C5" C27" C32" 67.6(5)
C4A" C5" C27" C32" -120.5(4)
C6" C5" C27" C28" -112.9(4)
C4A" C5" C27" C28" 59.1(5)
C32" C27" C28" C29" 1.1(5)
C5" C27" C28" C29" -178.4(4)
C27" C28" C29" C30" -0.1(7)
C28" C29" C30" C31" -0.2(8)
C29" C30" C31" C32" -0.5(8)
C28" C27" C32" C31" -2.0(6)
C5" C27" C32" C31" 177.6(4)
C30" C31" C32" C27" 1.7(7)
C5" C6" C33" C38" -116.9(4)
C7" C6" C33" C38" 63.0(5)
C5" C6" C33" C34" 65.4(5)
C7" C6" C33" C34" -114.7(4)
C38" C33" C34" C35" 0.3(6)
C6" C33" C34" C35" 178.1(4)
C33" C34" C35" C36" -0.5(7)
C34" C35" C36" C37" 0.1(9)
C35" C36" C37" C38" 0.5(9)
C34" C33" C38" C37" 0.3(6)
C6" C33" C38" C37" -177.4(4)
C36" C37" C38" C33" -0.7(7)
C8" C7" C39" C44" 77.4(4)
C6" C7" C39" C44" -106.8(4)
C8" C7" C39" C40" -102.5(4)
C6" C7" C39" C40" 73.3(5)
C44" C39" C40" C41" -1.3(5)
C7" C39" C40" C41" 178.6(3)
C39" C40" C41" C42" 1.3(6)
C40" C41" C42" C43" -0.4(6)
C41" C42" C43" C44" -0.5(7)
C42" C43" C44" C39" 0.5(6)
C40" C39" C44" C43" 0.4(6)
C7" C39" C44" C43" -179.4(3)
C7" C8" C45" C46" 63.4(5)
C8A" C8" C45" C46" -127.0(3)
C7" C8" C45" C50" -114.9(4)
C8A" C8" C45" C50" 54.7(4)
C50" C45" C46" C47" -0.2(5)
C8" C45" C46" C47" -178.5(3)
C45" C46" C47" C48" 0.3(6)
C46" C47" C48" C49" -0.5(6)
C47" C48" C49" C50" 0.5(6)
C46" C45" C50" C49" 0.2(5)
C8" C45" C50" C49" 178.6(3)
C48" C49" C50" C45" -0.3(6)
C6B C1B C2B C3B 0.5(4)
C1# C1B C2B C3B 179.3(2)
C1B C2B C3B C4B 0.5(4)
C1B C2B C3B C1% -178.5(2)
C2B C3B C4B C5B -1.2(4)
C1% C3B C4B C5B 177.7(3)
C3B C4B C5B C6B 0.9(4)
C2B C1B C6B C5B -0.8(4)
C1# C1B C6B C5B -179.5(3)
C4B C5B C6B C1B 0.1(4)
C6B C1B C1# C2# 65.6(4)
C2B C1B C1# C2# -113.0(3)
C6B C1B C1# C8A# -128.6(3)
C2B C1B C1# C8A# 52.7(3)
C8A# C1# C2# C3# -6.1(4)
C1B C1# C2# C3# 159.2(3)
C8A# C1# C2# C9# 174.7(3)
C1B C1# C2# C9# -20.1(5)
C1# C2# C3# C4# -5.7(5)
C9# C2# C3# C4# 173.6(3)
C1# C2# C3# C15# 174.4(3)
C9# C2# C3# C15# -6.3(5)
C2# C3# C4# C4A# 5.5(5)
C15# C3# C4# C4A# -174.6(3)
C2# C3# C4# C21# 178.8(3)
C15# C3# C4# C21# -1.4(5)
C3# C4# C4A# C8A# 6.4(4)
C21# C4# C4A# C8A# -166.4(3)
C3# C4# C4A# C5# -174.4(3)
C21# C4# C4A# C5# 12.8(5)
C8A# C4A# C5# C6# 2.7(4)
C4# C4A# C5# C6# -176.6(3)
C8A# C4A# C5# C27# -175.4(3)
C4# C4A# C5# C27# 5.3(5)
C4A# C5# C6# C7# 9.1(5)
C27# C5# C6# C7# -172.7(3)
C4A# C5# C6# C33# -174.6(3)
C27# C5# C6# C33# 3.7(5)
C5# C6# C7# C8# -7.5(5)
C33# C6# C7# C8# 176.1(3)
C5# C6# C7# C39# 173.6(3)
C33# C6# C7# C39# -2.9(5)
C6# C7# C8# C8A# -6.1(5)
C39# C7# C8# C8A# 172.9(3)
C6# C7# C8# C45# 164.7(3)
C39# C7# C8# C45# -16.3(5)
C4# C4A# C8A# C8# 163.3(3)
C5# C4A# C8A# C8# -16.0(4)
C4# C4A# C8A# C1# -18.0(4)
C5# C4A# C8A# C1# 162.7(3)
C7# C8# C8A# C4A# 18.0(4)
C45# C8# C8A# C4A# -153.1(3)
C7# C8# C8A# C1# -160.7(3)
C45# C8# C8A# C1# 28.3(4)
C2# C1# C8A# C4A# 18.1(4)
C1B C1# C8A# C4A# -148.2(3)
C2# C1# C8A# C8# -163.2(3)
C1B C1# C8A# C8# 30.4(4)
C1# C2# C9# C14# -67.1(4)
C3# C2# C9# C14# 113.6(4)
C1# C2# C9# C10# 115.2(4)
C3# C2# C9# C10# -64.0(4)
C14# C9# C10# C11# 2.2(5)
C2# C9# C10# C11# 179.9(3)
C9# C10# C11# C12# 0.8(6)
C10# C11# C12# C13# -3.0(6)
C11# C12# C13# C14# 2.1(6)
C10# C9# C14# C13# -3.1(5)
C2# C9# C14# C13# 179.2(3)
C12# C13# C14# C9# 1.0(6)
C4# C3# C15# C20# 107.1(4)
C2# C3# C15# C20# -73.0(4)
C4# C3# C15# C16# -72.3(4)
C2# C3# C15# C16# 107.6(4)
C20# C15# C16# C17# -2.6(5)
C3# C15# C16# C17# 176.8(3)
C15# C16# C17# C18# 0.9(6)
C16# C17# C18# C19# 0.2(7)
C17# C18# C19# C20# 0.4(7)
C16# C15# C20# C19# 3.3(5)
C3# C15# C20# C19# -176.1(3)
C18# C19# C20# C15# -2.3(6)
C3# C4# C21# C26# -82.8(4)
C4A# C4# C21# C26# 90.2(4)
C3# C4# C21# C22# 90.0(4)
C4A# C4# C21# C22# -97.0(4)
C26# C21# C22# C23# -2.0(6)
C4# C21# C22# C23# -174.8(4)
C21# C22# C23# C24# 1.6(7)
C22# C23# C24# C25# 0.4(9)
C23# C24# C25# C26# -1.9(9)
C22# C21# C26# C25# 0.5(6)
C4# C21# C26# C25# 173.7(4)
C24# C25# C26# C21# 1.4(7)
C6# C5# C27# C28# -91.7(4)
C4A# C5# C27# C28# 86.5(4)
C6# C5# C27# C32# 84.4(4)
C4A# C5# C27# C32# -97.4(4)
C32# C27# C28# C29# -0.2(6)
C5# C27# C28# C29# 175.9(4)
C27# C28# C29# C30# 1.2(7)
C28# C29# C30# C31# -0.6(7)
C29# C30# C31# C32# -1.0(7)
C28# C27# C32# C31# -1.3(5)
C5# C27# C32# C31# -177.6(3)
C30# C31# C32# C27# 2.0(6)
C5# C6# C33# C38# -111.3(4)
C7# C6# C33# C38# 65.1(4)
C5# C6# C33# C34# 71.0(4)
C7# C6# C33# C34# -112.5(4)
C38# C33# C34# C35# 0.5(5)
C6# C33# C34# C35# 178.2(3)
C33# C34# C35# C36# -1.1(6)
C34# C35# C36# C37# 0.3(7)
C35# C36# C37# C38# 1.1(7)
C34# C33# C38# C37# 0.9(5)
C6# C33# C38# C37# -176.8(3)
C36# C37# C38# C33# -1.7(6)
C8# C7# C39# C44# 68.1(4)
C6# C7# C39# C44# -112.9(4)
C8# C7# C39# C40# -112.0(4)
C6# C7# C39# C40# 66.9(4)
C44# C39# C40# C41# -0.2(5)
C7# C39# C40# C41# 179.9(3)
C39# C40# C41# C42# -0.9(6)
C40# C41# C42# C43# 1.4(7)
C41# C42# C43# C44# -0.8(6)
C40# C39# C44# C43# 0.8(5)
C7# C39# C44# C43# -179.3(3)
C42# C43# C44# C39# -0.3(5)
C7# C8# C45# C50# -111.8(4)
C8A# C8# C45# C50# 59.1(4)
C7# C8# C45# C46# 64.0(4)
C8A# C8# C45# C46# -125.1(3)
C50# C45# C46# C47# 0.3(5)
C8# C45# C46# C47# -175.5(3)
C45# C46# C47# C48# 0.6(5)
C46# C47# C48# C49# -1.0(6)
C47# C48# C49# C50# 0.5(6)
C46# C45# C50# C49# -0.8(5)
C8# C45# C50# C49# 175.3(3)
C48# C49# C50# C45# 0.4(5)
C4B C3B C1% C2% 65.1(4)
C2B C3B C1% C2% -116.0(3)
C4B C3B C1% C8A% -129.0(3)
C2B C3B C1% C8A% 49.9(3)
C8A% C1% C2% C3% 0.3(4)
C3B C1% C2% C3% 165.9(2)
C8A% C1% C2% C9% -179.8(2)
C3B C1% C2% C9% -14.1(4)
C1% C2% C3% C4% -10.8(4)
C9% C2% C3% C4% 169.3(3)
C1% C2% C3% C15% 170.1(3)
C9% C2% C3% C15% -9.8(4)
C2% C3% C4% C4A% 2.1(4)
C15% C3% C4% C4A% -178.7(3)
C2% C3% C4% C21% 170.6(3)
C15% C3% C4% C21% -10.3(4)
C3% C4% C4A% C8A% 17.0(4)
C21% C4% C4A% C8A% -151.6(3)
C3% C4% C4A% C5% -161.2(3)
C21% C4% C4A% C5% 30.2(4)
C8A% C4A% C5% C6% 14.9(4)
C4% C4A% C5% C6% -167.0(3)
C8A% C4A% C5% C27% -154.7(3)
C4% C4A% C5% C27% 23.5(4)
C4A% C5% C6% C7% 5.9(4)
C27% C5% C6% C7% 174.9(3)
C4A% C5% C6% C33% -170.7(3)
C27% C5% C6% C33% -1.7(5)
C5% C6% C7% C8% -14.6(4)
C33% C6% C7% C8% 162.0(3)
C5% C6% C7% C39% 166.9(3)
C33% C6% C7% C39% -16.6(4)
C6% C7% C8% C8A% 2.4(4)
C39% C7% C8% C8A% -179.0(3)
C6% C7% C8% C45% 173.3(3)
C39% C7% C8% C45% -8.1(5)
C5% C4A% C8A% C1% 150.6(3)
C4% C4A% C8A% C1% -27.7(4)
C5% C4A% C8A% C8% -26.9(4)
C4% C4A% C8A% C8% 154.9(3)
C2% C1% C8A% C4A% 19.1(4)
C3B C1% C8A% C4A% -147.9(3)
C2% C1% C8A% C8% -163.6(3)
C3B C1% C8A% C8% 29.5(4)
C7% C8% C8A% C4A% 18.3(4)
C45% C8% C8A% C4A% -153.2(3)
C7% C8% C8A% C1% -159.1(3)
C45% C8% C8A% C1% 29.4(4)
C1% C2% C9% C10% 100.4(4)
C3% C2% C9% C10% -79.7(4)
C1% C2% C9% C14% -83.6(4)
C3% C2% C9% C14% 96.3(4)
C14% C9% C10% C11% 1.6(5)
C2% C9% C10% C11% 177.7(3)
C9% C10% C11% C12% -1.1(6)
C10% C11% C12% C13% -0.6(7)
C11% C12% C13% C14% 1.8(7)
C12% C13% C14% C9% -1.2(7)
C10% C9% C14% C13% -0.5(5)
C2% C9% C14% C13% -176.6(4)
C4% C3% C15% C16% -97.3(4)
C2% C3% C15% C16% 81.8(4)
C4% C3% C15% C20% 73.3(4)
C2% C3% C15% C20% -107.5(4)
C20% C15% C16% C17% -2.6(5)
C3% C15% C16% C17% 168.3(4)
C15% C16% C17% C18% 0.7(7)
C16% C17% C18% C19% 1.6(7)
C17% C18% C19% C20% -1.8(7)
C16% C15% C20% C19% 2.3(5)
C3% C15% C20% C19% -168.6(3)
C18% C19% C20% C15% -0.2(6)
C3% C4% C21% C22% 65.9(4)
C4A% C4% C21% C22% -125.7(3)
C3% C4% C21% C26% -109.1(3)
C4A% C4% C21% C26% 59.3(4)
C26% C21% C22% C23% 1.5(4)
C4% C21% C22% C23% -173.4(3)
C21% C22% C23% C24% 0.3(5)
C22% C23% C24% C25% -1.7(6)
C23% C24% C25% C26% 1.2(6)
C24% C25% C26% C21% 0.6(5)
C22% C21% C26% C25% -2.0(4)
C4% C21% C26% C25% 173.3(3)
C6% C5% C27% C32% 67.0(4)
C4A% C5% C27% C32% -123.8(3)
C6% C5% C27% C28% -114.5(3)
C4A% C5% C27% C28% 54.7(4)
C32% C27% C28% C29% 1.8(4)
C5% C27% C28% C29% -176.8(3)
C27% C28% C29% C30% -0.3(5)
C28% C29% C30% C31% -0.7(6)
C29% C30% C31% C32% 0.2(6)
C28% C27% C32% C31% -2.3(5)
C5% C27% C32% C31% 176.3(3)
C30% C31% C32% C27% 1.3(5)
C5% C6% C33% C34% 74.5(4)
C7% C6% C33% C34% -102.0(4)
C5% C6% C33% C38% -103.9(4)
C7% C6% C33% C38% 79.5(4)
C38% C33% C34% C35% 0.8(6)
C6% C33% C34% C35% -177.7(4)
C33% C34% C35% C36% 0.4(7)
C34% C35% C36% C37% -0.8(7)
C35% C36% C37% C38% -0.1(7)
C34% C33% C38% C37% -1.7(5)
C6% C33% C38% C37% 176.8(3)
C36% C37% C38% C33% 1.3(6)
C8% C7% C39% C40% -100.7(4)
C6% C7% C39% C40% 77.9(4)
C8% C7% C39% C44% 78.0(4)
C6% C7% C39% C44% -103.4(4)
C44% C39% C40% C41% -2.3(5)
C7% C39% C40% C41% 176.4(3)
C39% C40% C41% C42% 1.7(5)
C40% C41% C42% C43% 0.0(6)
C41% C42% C43% C44% -1.0(6)
C40% C39% C44% C43% 1.3(5)
C7% C39% C44% C43% -177.5(3)
C42% C43% C44% C39% 0.3(6)
C7% C8% C45% C46% 60.3(5)
C8A% C8% C45% C46% -128.7(3)
C7% C8% C45% C50% -119.4(3)
C8A% C8% C45% C50% 51.6(4)
C50% C45% C46% C47% -0.9(5)
C8% C45% C46% C47% 179.4(3)
C45% C46% C47% C48% 1.0(5)
C46% C47% C48% C49% -0.6(6)
C47% C48% C49% C50% 0.2(6)
C48% C49% C50% C45% -0.1(5)
C46% C45% C50% C49% 0.4(5)
C8% C45% C50% C49% -179.8(3)
