#------------------------------------------------------------------------------
#$Date: 2021-05-05 06:44:43 +0300 (Wed, 05 May 2021) $
#$Revision: 264850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/27/7242746.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_7242746
loop_
_publ_author_name
'Imrie, Corrie T.'
'Strachan, Grant James'
'Harrison, William T.'
'Storey, John M. D.'
_publ_section_title
;
 Understanding the remarkable difference in liquid crystal behaviour
 between secondary and tertiary amides: the synthesis and characterisation
 of new benzanilide-based liquid crystal dimers.
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D1CP01125A
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C47 H41 N3 O2'
_chemical_formula_sum            'C47 H41 N3 O2'
_chemical_formula_weight         679.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-16 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.551(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   31.5211(4)
_cell_length_b                   14.7867(2)
_cell_length_c                   33.4555(5)
_cell_measurement_reflns_used    25292
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.9630
_cell_measurement_theta_min      2.9980
_cell_volume                     14401.1(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            129158
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.063
_diffrn_reflns_theta_min         2.860
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystAlisPro
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       block
_exptl_crystal_F_000             5760
_exptl_crystal_preparation       'Liquid crystal precursor'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details
;
 Flack x determined using 9087 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.23(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1593
_refine_ls_number_reflns         26665
_refine_ls_number_restraints     538
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1276P)²+19.2313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2115
_refine_ls_wR_factor_ref         0.2221
_reflns_Friedel_coverage         0.978
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.965
_reflns_number_gt                22766
_reflns_number_total             26665
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cp01125a2.cif
_cod_data_source_block           b52b
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7242746
_shelx_shelxl_version_number     2018/3
_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   0.943
_shelx_estimated_absorpt_t_max   0.982
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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 0.78957(13) 0.0890(3) 0.57256(13) 0.0417(14) Uani 1 1 d G U . . .
C2A C 0.79308(13) 0.0217(3) 0.60265(11) 0.0525(16) Uani 1 1 d G U . . .
H2A H 0.818753 0.020379 0.629447 0.063 Uiso 1 1 calc R U . . .
C3A C 0.75902(15) -0.0438(3) 0.59354(13) 0.0490(16) Uani 1 1 d G U . . .
H3A H 0.761417 -0.089864 0.614104 0.059 Uiso 1 1 calc R U . . .
C4A C 0.72145(13) -0.0420(3) 0.55433(14) 0.0424(14) Uani 1 1 d G U . . .
C5A C 0.71794(13) 0.0254(3) 0.52424(11) 0.0479(15) Uani 1 1 d G U . . .
H5A H 0.692262 0.026660 0.497448 0.057 Uiso 1 1 calc R U . . .
C6A C 0.75200(15) 0.0909(3) 0.53336(12) 0.0481(15) Uani 1 1 d G U . . .
H6A H 0.749598 0.136904 0.512790 0.058 Uiso 1 1 calc R U . . .
C7A C 0.68231(12) -0.1113(2) 0.54453(14) 0.0396(13) Uani 1 1 d G U . . .
C8A C 0.69255(10) -0.1995(3) 0.55959(13) 0.0419(14) Uani 1 1 d G U . . .
H8A H 0.723170 -0.215441 0.577502 0.050 Uiso 1 1 calc R U . . .
C9A C 0.65800(13) -0.2643(2) 0.54844(14) 0.0423(14) Uani 1 1 d G U . . .
H9A H 0.665003 -0.324544 0.558729 0.051 Uiso 1 1 calc R U . . .
C10A C 0.61321(11) -0.2410(2) 0.52223(14) 0.0370(12) Uani 1 1 d G U . . .
C11A C 0.60296(11) -0.1528(3) 0.50717(14) 0.0462(15) Uani 1 1 d G U . . .
H11A H 0.572344 -0.136868 0.489260 0.055 Uiso 1 1 calc R U . . .
C12A C 0.63751(14) -0.0880(2) 0.51832(14) 0.0482(16) Uani 1 1 d G U . . .
H12A H 0.630511 -0.027764 0.508032 0.058 Uiso 1 1 calc R U . . .
C13A C 0.5788(2) -0.3187(5) 0.5122(2) 0.0400(14) Uani 1 1 d . U . . .
C14A C 0.50924(19) -0.3953(5) 0.4648(2) 0.0381(13) Uani 1 1 d . U . . .
H14A H 0.485873 -0.391457 0.435308 0.057 Uiso 1 1 calc R U . . .
H14B H 0.494286 -0.394515 0.485600 0.057 Uiso 1 1 calc R U . . .
H14C H 0.526612 -0.451703 0.467988 0.057 Uiso 1 1 calc R U . . .
C15A C 0.53336(14) -0.2548(2) 0.43795(12) 0.0376(13) Uani 1 1 d G U . . .
C16A C 0.56334(12) -0.2474(3) 0.41662(14) 0.0485(16) Uani 1 1 d G U . . .
C17A C 0.55690(14) -0.1799(3) 0.38593(14) 0.0459(15) Uani 1 1 d G U . . .
H17A H 0.577392 -0.174884 0.371345 0.055 Uiso 1 1 calc R U . . .
C18A C 0.52047(15) -0.1197(3) 0.37657(13) 0.0404(14) Uani 1 1 d G U . . .
C19A C 0.49049(12) -0.1271(3) 0.39791(14) 0.0368(13) Uani 1 1 d G U . . .
H19A H 0.465591 -0.085973 0.391513 0.044 Uiso 1 1 calc R U . . .
C20A C 0.49693(13) -0.1946(3) 0.42860(14) 0.0422(14) Uani 1 1 d G U . . .
H20A H 0.476435 -0.199623 0.443180 0.051 Uiso 1 1 calc R U . . .
C21A C 0.6008(3) -0.3176(6) 0.4236(3) 0.064(2) Uani 1 1 d . U . . .
H21A H 0.589017 -0.377627 0.426369 0.096 Uiso 1 1 calc R U . . .
H21B H 0.627285 -0.303217 0.450084 0.096 Uiso 1 1 calc R U . . .
H21C H 0.610155 -0.317148 0.398861 0.096 Uiso 1 1 calc R U . . .
C22A C 0.4866(2) 0.0220(4) 0.3451(2) 0.0397(14) Uani 1 1 d . U . . .
H22A H 0.490978 0.045127 0.374154 0.048 Uiso 1 1 calc R U . . .
H22B H 0.454973 -0.001819 0.331306 0.048 Uiso 1 1 calc R U . . .
C23A C 0.4940(2) 0.0984(4) 0.3176(2) 0.0365(13) Uani 1 1 d . U . . .
H23A H 0.525460 0.122789 0.331799 0.044 Uiso 1 1 calc R U . . .
H23B H 0.490652 0.074387 0.288884 0.044 Uiso 1 1 calc R U . . .
C24A C 0.4593(2) 0.1736(4) 0.3117(2) 0.0401(14) Uani 1 1 d . U . . .
H24A H 0.465374 0.202135 0.340162 0.048 Uiso 1 1 calc R U . . .
H24B H 0.428084 0.146971 0.301450 0.048 Uiso 1 1 calc R U . . .
C25A C 0.4604(2) 0.2467(4) 0.2797(2) 0.0357(13) Uani 1 1 d . U . . .
H25A H 0.456387 0.217553 0.251820 0.043 Uiso 1 1 calc R U . . .
H25B H 0.490923 0.276089 0.290952 0.043 Uiso 1 1 calc R U . . .
C26A C 0.4232(2) 0.3201(4) 0.2712(2) 0.0356(13) Uani 1 1 d . U . . .
H26A H 0.392377 0.291645 0.259804 0.043 Uiso 1 1 calc R U . . .
H26B H 0.427180 0.350800 0.298759 0.043 Uiso 1 1 calc R U . . .
C27A C 0.4265(2) 0.3883(4) 0.2392(2) 0.0376(14) Uani 1 1 d . U . . .
H27A H 0.422990 0.355610 0.212325 0.045 Uiso 1 1 calc R U . . .
H27B H 0.457901 0.413989 0.251016 0.045 Uiso 1 1 calc R U . . .
C28A C 0.39222(11) 0.4674(2) 0.22701(13) 0.0354(12) Uani 1 1 d G U . . .
C29A C 0.40028(11) 0.5400(2) 0.20447(13) 0.0352(13) Uani 1 1 d G U . . .
H29A H 0.426550 0.540033 0.197121 0.042 Uiso 1 1 calc R U . . .
C30A C 0.36990(13) 0.6125(2) 0.19269(13) 0.0373(13) Uani 1 1 d G U . . .
H30A H 0.375407 0.662082 0.177290 0.045 Uiso 1 1 calc R U . . .
C31A C 0.33146(11) 0.6124(2) 0.20345(13) 0.0310(11) Uani 1 1 d G U . . .
C32A C 0.32340(11) 0.5398(2) 0.22599(14) 0.0361(12) Uani 1 1 d G U . . .
H32A H 0.297130 0.539732 0.233344 0.043 Uiso 1 1 calc R U . . .
C33A C 0.35378(12) 0.4673(2) 0.23777(13) 0.0391(13) Uani 1 1 d G U . . .
H33A H 0.348273 0.417683 0.253175 0.047 Uiso 1 1 calc R U . . .
C34A C 0.29862(10) 0.69447(19) 0.19070(13) 0.0324(12) Uani 1 1 d G U . . .
C35A C 0.31444(9) 0.7784(2) 0.18368(13) 0.0362(12) Uani 1 1 d G U . . .
H35A H 0.345360 0.785085 0.186282 0.043 Uiso 1 1 calc R U . . .
C36A C 0.28502(12) 0.85239(18) 0.17286(13) 0.0359(12) Uani 1 1 d G U . . .
H36A H 0.295828 0.909716 0.168067 0.043 Uiso 1 1 calc R U . . .
C37A C 0.23977(11) 0.84254(19) 0.16906(13) 0.0330(11) Uani 1 1 d G U . . .
C38A C 0.22395(9) 0.7587(2) 0.17608(14) 0.0385(13) Uani 1 1 d G U . . .
H38A H 0.193030 0.751924 0.173485 0.046 Uiso 1 1 calc R U . . .
C39A C 0.25337(11) 0.68462(18) 0.18690(14) 0.0377(12) Uani 1 1 d G U . . .
H39A H 0.242563 0.627291 0.191700 0.045 Uiso 1 1 calc R U . . .
C40A C 0.20717(11) 0.92491(19) 0.15702(13) 0.0339(11) Uani 1 1 d G U . . .
C41A C 0.22583(9) 1.0114(2) 0.16244(13) 0.0346(12) Uani 1 1 d G U . . .
H41A H 0.258196 1.019154 0.172994 0.042 Uiso 1 1 calc R U . . .
C42A C 0.19713(11) 1.08651(18) 0.15242(14) 0.0367(12) Uani 1 1 d G U . . .
H42A H 0.209878 1.145615 0.156119 0.044 Uiso 1 1 calc R U . . .
C43A C 0.14977(11) 1.0752(2) 0.13698(14) 0.0378(12) Uani 1 1 d G U . . .
C44A C 0.13111(9) 0.9887(2) 0.13156(15) 0.0471(15) Uani 1 1 d G U . . .
H44A H 0.098740 0.980916 0.121007 0.057 Uiso 1 1 calc R U . . .
C45A C 0.15981(11) 0.91356(19) 0.14158(15) 0.0415(14) Uani 1 1 d G U . . .
H45A H 0.147058 0.854453 0.137882 0.050 Uiso 1 1 calc R U . . .
C46A C 0.8225(2) 0.1615(5) 0.5829(2) 0.0445(15) Uani 1 1 d . U . . .
C47A C 0.1207(2) 1.1542(4) 0.1274(2) 0.0400(13) Uani 1 1 d . U . . .
N1A N 0.54089(16) -0.3174(4) 0.47292(17) 0.0348(11) Uani 1 1 d . U . . .
N2A N 0.8476(3) 0.2220(5) 0.5911(2) 0.0653(19) Uani 1 1 d . U . . .
N3A N 0.0969(2) 1.2155(4) 0.1198(2) 0.0529(15) Uani 1 1 d . U . . .
O1A O 0.58376(15) -0.3808(3) 0.53639(16) 0.0458(11) Uani 1 1 d . U . . .
O2A O 0.51931(15) -0.0487(3) 0.34877(15) 0.0413(10) Uani 1 1 d . U . . .
C1B C 0.21347(12) 0.8449(3) 0.42897(13) 0.0424(14) Uani 1 1 d G U . . .
C2B C 0.21033(12) 0.7786(3) 0.39849(10) 0.0464(15) Uani 1 1 d G U . . .
H2B H 0.185076 0.778455 0.371379 0.056 Uiso 1 1 calc R U . . .
C3B C 0.24415(14) 0.7126(3) 0.40767(11) 0.0445(14) Uani 1 1 d G U . . .
H3B H 0.242014 0.667354 0.386832 0.053 Uiso 1 1 calc R U . . .
C4B C 0.28111(12) 0.7129(2) 0.44733(12) 0.0363(12) Uani 1 1 d G U . . .
C5B C 0.28424(12) 0.7791(3) 0.47781(10) 0.0385(13) Uani 1 1 d G U . . .
H5B H 0.309501 0.779296 0.504918 0.046 Uiso 1 1 calc R U . . .
C6B C 0.25042(14) 0.8451(2) 0.46863(11) 0.0417(14) Uani 1 1 d G U . . .
H6B H 0.252564 0.890397 0.489467 0.050 Uiso 1 1 calc R U . . .
C7B C 0.31832(11) 0.6420(2) 0.45661(13) 0.0376(13) Uani 1 1 d G U . . .
C8B C 0.30816(10) 0.5541(3) 0.44120(13) 0.0448(14) Uani 1 1 d G U . . .
H8B H 0.277623 0.538392 0.422949 0.054 Uiso 1 1 calc R U . . .
C9B C 0.34267(14) 0.4892(2) 0.45248(14) 0.0425(14) Uani 1 1 d G U . . .
H9B H 0.335724 0.429128 0.441941 0.051 Uiso 1 1 calc R U . . .
C10B C 0.38735(12) 0.5122(2) 0.47917(15) 0.0427(14) Uani 1 1 d G U . . .
C11B C 0.39751(10) 0.6002(3) 0.49459(14) 0.0416(14) Uani 1 1 d G U . . .
H11B H 0.428050 0.615886 0.512837 0.050 Uiso 1 1 calc R U . . .
C12B C 0.36300(12) 0.6651(2) 0.48331(13) 0.0374(13) Uani 1 1 d G U . . .
H12B H 0.369949 0.725152 0.493846 0.045 Uiso 1 1 calc R U . . .
C13B C 0.4223(3) 0.4343(5) 0.4934(2) 0.0465(16) Uani 1 1 d . U . . .
C14B C 0.4858(5) 0.3512(8) 0.5407(3) 0.115(5) Uani 1 1 d . U . . .
H14D H 0.515905 0.365897 0.563015 0.173 Uiso 1 1 calc R U . . .
H14E H 0.489682 0.332563 0.514164 0.173 Uiso 1 1 calc R U . . .
H14F H 0.471830 0.301777 0.550861 0.173 Uiso 1 1 calc R U . . .
C15B C 0.46611(14) 0.4929(3) 0.56641(12) 0.0457(15) Uani 1 1 d G U . . .
C16B C 0.43672(12) 0.4978(2) 0.58846(13) 0.0368(13) Uani 1 1 d G U . . .
C17B C 0.44304(13) 0.5646(3) 0.61949(13) 0.0378(13) Uani 1 1 d G U . . .
H17B H 0.422954 0.567961 0.634557 0.045 Uiso 1 1 calc R U . . .
C18B C 0.47875(15) 0.6263(3) 0.62846(13) 0.0394(14) Uani 1 1 d G U . . .
C19B C 0.50815(13) 0.6214(3) 0.60641(14) 0.0451(15) Uani 1 1 d G U . . .
H19B H 0.532553 0.663566 0.612546 0.054 Uiso 1 1 calc R U . . .
C20B C 0.50183(13) 0.5546(3) 0.57539(13) 0.0401(14) Uani 1 1 d G U . . .
H20B H 0.521914 0.551222 0.560319 0.048 Uiso 1 1 calc R U . . .
C21B C 0.3991(2) 0.4324(5) 0.5794(3) 0.0498(17) Uani 1 1 d . U . . .
H21D H 0.408889 0.373324 0.572828 0.075 Uiso 1 1 calc R U . . .
H21E H 0.372257 0.453240 0.554639 0.075 Uiso 1 1 calc R U . . .
H21F H 0.390997 0.427035 0.604863 0.075 Uiso 1 1 calc R U . . .
C22B C 0.5150(2) 0.7626(4) 0.6632(2) 0.0362(13) Uani 1 1 d . U . . .
H22C H 0.510184 0.788230 0.634404 0.043 Uiso 1 1 calc R U . . .
H22D H 0.546529 0.737634 0.675807 0.043 Uiso 1 1 calc R U . . .
C23B C 0.5094(2) 0.8350(4) 0.6919(2) 0.0354(13) Uani 1 1 d . U . . .
H23C H 0.515154 0.809703 0.720921 0.043 Uiso 1 1 calc R U . . .
H23D H 0.477570 0.858537 0.679710 0.043 Uiso 1 1 calc R U . . .
C24B C 0.5437(2) 0.9128(4) 0.6958(2) 0.0359(13) Uani 1 1 d . U . . .
H24C H 0.575386 0.888501 0.707774 0.043 Uiso 1 1 calc R U . . .
H24D H 0.537888 0.937216 0.666645 0.043 Uiso 1 1 calc R U . . .
C25B C 0.5398(2) 0.9876(4) 0.7243(2) 0.0375(14) Uani 1 1 d . U . . .
H25C H 0.544275 0.962573 0.753040 0.045 Uiso 1 1 calc R U . . .
H25D H 0.508451 1.013424 0.711636 0.045 Uiso 1 1 calc R U . . .
C26B C 0.57460(19) 1.0627(4) 0.7299(2) 0.0318(12) Uani 1 1 d . U . . .
H26C H 0.569694 1.088706 0.701164 0.038 Uiso 1 1 calc R U . . .
H26D H 0.605936 1.036725 0.741925 0.038 Uiso 1 1 calc R U . . .
C27B C 0.5711(2) 1.1385(4) 0.7599(2) 0.0415(15) Uani 1 1 d . U . . .
H27C H 0.575996 1.111402 0.788389 0.050 Uiso 1 1 calc R U . . .
H27D H 0.539369 1.162546 0.747852 0.050 Uiso 1 1 calc R U . . .
C28B C 0.60466(11) 1.2189(2) 0.76738(13) 0.0338(12) Uani 1 1 d G U . . .
C29B C 0.60436(12) 1.2836(3) 0.79744(12) 0.0348(13) Uani 1 1 d G U . . .
H29B H 0.584033 1.277255 0.812138 0.042 Uiso 1 1 calc R U . . .
C30B C 0.63379(13) 1.3574(2) 0.80600(12) 0.0352(12) Uani 1 1 d G U . . .
H30B H 0.633585 1.401607 0.826541 0.042 Uiso 1 1 calc R U . . .
C31B C 0.66353(12) 1.3667(2) 0.78449(13) 0.0366(13) Uani 1 1 d G U . . .
C32B C 0.66383(12) 1.3021(2) 0.75443(12) 0.0345(12) Uani 1 1 d G U . . .
H32B H 0.684149 1.308367 0.739729 0.041 Uiso 1 1 calc R U . . .
C33B C 0.63439(12) 1.2282(2) 0.74587(12) 0.0379(13) Uani 1 1 d G U . . .
H33B H 0.634597 1.184015 0.725325 0.046 Uiso 1 1 calc R U . . .
C34B C 0.69798(11) 1.4473(2) 0.79447(11) 0.0348(12) Uani 1 1 d G U . . .
C35B C 0.71376(12) 1.4866(2) 0.83533(10) 0.0355(12) Uani 1 1 d G U . . .
H35B H 0.701545 1.467965 0.855924 0.043 Uiso 1 1 calc R U . . .
C36B C 0.74742(12) 1.5532(2) 0.84605(9) 0.0341(11) Uani 1 1 d G U . . .
H36B H 0.758213 1.580066 0.873973 0.041 Uiso 1 1 calc R U . . .
C37B C 0.76530(11) 1.5805(2) 0.81592(11) 0.0304(11) Uani 1 1 d G U . . .
C38B C 0.74951(12) 1.5412(2) 0.77506(10) 0.0340(11) Uani 1 1 d G U . . .
H38B H 0.761730 1.559791 0.754469 0.041 Uiso 1 1 calc R U . . .
C39B C 0.71585(12) 1.4746(2) 0.76434(9) 0.0350(11) Uani 1 1 d G U . . .
H39B H 0.705063 1.447690 0.736419 0.042 Uiso 1 1 calc R U . . .
C40B C 0.80320(11) 1.6523(2) 0.82797(11) 0.0331(11) Uani 1 1 d G U . . .
C41B C 0.83121(12) 1.6647(2) 0.87128(10) 0.0349(12) Uani 1 1 d G U . . .
H41B H 0.829630 1.623629 0.892498 0.042 Uiso 1 1 calc R U . . .
C42B C 0.86154(12) 1.7373(2) 0.88356(9) 0.0375(13) Uani 1 1 d G U . . .
H42B H 0.880679 1.745766 0.913161 0.045 Uiso 1 1 calc R U . . .
C43B C 0.86385(12) 1.7974(2) 0.85251(11) 0.0369(12) Uani 1 1 d G U . . .
C44B C 0.83584(12) 1.7849(2) 0.80920(10) 0.0346(11) Uani 1 1 d G U . . .
H44B H 0.837426 1.826016 0.787980 0.041 Uiso 1 1 calc R U . . .
C45B C 0.80552(11) 1.7124(2) 0.79692(8) 0.0326(11) Uani 1 1 d G U . . .
H45B H 0.786377 1.703878 0.767316 0.039 Uiso 1 1 calc R U . . .
C46B C 0.1803(3) 0.9177(5) 0.4182(3) 0.0475(16) Uani 1 1 d . U . . .
C47B C 0.88999(19) 1.8793(4) 0.8665(2) 0.0376(13) Uani 1 1 d . U . . .
N1B N 0.4565(2) 0.4298(4) 0.53187(19) 0.0532(15) Uani 1 1 d . U . . .
N2B N 0.1559(2) 0.9787(5) 0.4101(2) 0.0547(15) Uani 1 1 d . U . . .
N3B N 0.9091(2) 1.9483(4) 0.8769(2) 0.0495(14) Uani 1 1 d . U . . .
O1B O 0.4140(2) 0.3693(4) 0.46633(16) 0.0603(14) Uani 1 1 d . U . . .
O2B O 0.48216(16) 0.6918(3) 0.65852(15) 0.0405(10) Uani 1 1 d . U . . .
C1C C 0.21755(14) 0.3466(3) 0.43507(15) 0.0556(17) Uani 1 1 d G U . . .
C2C C 0.20850(12) 0.2665(4) 0.41154(14) 0.0602(18) Uani 1 1 d G U . . .
H2C H 0.179397 0.257300 0.388843 0.072 Uiso 1 1 calc R U . . .
C3C C 0.24204(16) 0.1998(3) 0.42124(15) 0.0548(17) Uani 1 1 d G U . . .
H3C H 0.235863 0.145052 0.405157 0.066 Uiso 1 1 calc R U . . .
C4C C 0.28463(14) 0.2132(3) 0.45445(15) 0.0452(14) Uani 1 1 d G U . . .
C5C C 0.29367(12) 0.2934(3) 0.47798(13) 0.0464(15) Uani 1 1 d G U . . .
H5C H 0.322777 0.302554 0.500678 0.056 Uiso 1 1 calc R U . . .
C6C C 0.26013(16) 0.3600(3) 0.46829(15) 0.0531(16) Uani 1 1 d G U . . .
H6C H 0.266312 0.414804 0.484364 0.064 Uiso 1 1 calc R U . . .
C7C C 0.32053(13) 0.1398(3) 0.46477(14) 0.0470(15) Uani 1 1 d G U . . .
C8C C 0.30774(13) 0.0492(3) 0.46042(16) 0.0573(18) Uani 1 1 d G U . . .
H8C H 0.276163 0.033178 0.450013 0.069 Uiso 1 1 calc R U . . .
C9C C 0.34116(17) -0.0179(2) 0.47131(17) 0.0627(19) Uani 1 1 d G U . . .
H9C H 0.332418 -0.079768 0.468334 0.075 Uiso 1 1 calc R U . . .
C10C C 0.38736(15) 0.0056(2) 0.48654(16) 0.0529(16) Uani 1 1 d G U . . .
C11C C 0.40015(12) 0.0962(3) 0.49088(15) 0.0437(14) Uani 1 1 d G U . . .
H11C H 0.431731 0.112215 0.501294 0.052 Uiso 1 1 calc R U . . .
C12C C 0.36674(14) 0.1633(2) 0.48000(15) 0.0422(14) Uani 1 1 d G U . . .
H12C H 0.375476 0.225162 0.482974 0.051 Uiso 1 1 calc R U . . .
C13C C 0.4220(3) -0.0736(5) 0.4983(2) 0.0534(18) Uani 1 1 d . U . . .
C14C C 0.4867(6) -0.1545(7) 0.5446(3) 0.152(8) Uani 1 1 d . U . . .
H14G H 0.518842 -0.136927 0.560360 0.228 Uiso 1 1 calc R U . . .
H14H H 0.483614 -0.184812 0.517621 0.228 Uiso 1 1 calc R U . . .
H14I H 0.477159 -0.195715 0.562548 0.228 Uiso 1 1 calc R U . . .
C15C C 0.46885(18) -0.0095(3) 0.56880(14) 0.0571(18) Uani 1 1 d G U . . .
C16C C 0.43940(16) -0.0023(3) 0.59070(15) 0.0519(18) Uani 1 1 d G U . . .
C17C C 0.44502(16) 0.0677(3) 0.62005(14) 0.0486(17) Uani 1 1 d G U . . .
H17C H 0.424895 0.072641 0.635021 0.058 Uiso 1 1 calc R U . . .
C18C C 0.48010(17) 0.1304(3) 0.62750(14) 0.0477(16) Uani 1 1 d G U . . .
C19C C 0.50955(15) 0.1231(3) 0.60560(15) 0.0503(17) Uani 1 1 d G U . . .
H19C H 0.533517 0.165939 0.610689 0.060 Uiso 1 1 calc R U . . .
C20C C 0.50393(16) 0.0531(3) 0.57625(14) 0.0492(16) Uani 1 1 d G U . . .
H20C H 0.524056 0.048181 0.561276 0.059 Uiso 1 1 calc R U . . .
C21C C 0.4047(3) -0.0741(6) 0.5839(3) 0.063(2) Uani 1 1 d . U . . .
H21G H 0.414300 -0.128621 0.572937 0.095 Uiso 1 1 calc R U . . .
H21H H 0.375026 -0.053450 0.562799 0.095 Uiso 1 1 calc R U . . .
H21I H 0.401840 -0.087799 0.611389 0.095 Uiso 1 1 calc R U . . .
C22C C 0.5151(2) 0.2696(4) 0.6599(2) 0.0381(13) Uani 1 1 d . U . . .
H22E H 0.509979 0.294297 0.630930 0.046 Uiso 1 1 calc R U . . .
H22F H 0.546699 0.244810 0.672460 0.046 Uiso 1 1 calc R U . . .
C23C C 0.5101(2) 0.3426(5) 0.6880(2) 0.0373(13) Uani 1 1 d . U . . .
H23E H 0.515166 0.317559 0.716961 0.045 Uiso 1 1 calc R U . . .
H23F H 0.478428 0.366918 0.675482 0.045 Uiso 1 1 calc R U . . .
C24C C 0.5448(2) 0.4199(4) 0.6928(2) 0.0322(12) Uani 1 1 d . U . . .
H24E H 0.576207 0.394333 0.702869 0.039 Uiso 1 1 calc R U . . .
H24F H 0.538023 0.447872 0.664087 0.039 Uiso 1 1 calc R U . . .
C25C C 0.5433(2) 0.4914(4) 0.7239(2) 0.0347(13) Uani 1 1 d . U . . .
H25E H 0.546508 0.462019 0.751539 0.042 Uiso 1 1 calc R U . . .
H25F H 0.512769 0.520984 0.712140 0.042 Uiso 1 1 calc R U . . .
C26C C 0.5802(2) 0.5636(4) 0.7332(2) 0.0316(12) Uani 1 1 d . U . . .
H26E H 0.576267 0.595263 0.705920 0.038 Uiso 1 1 calc R U . . .
H26F H 0.610764 0.534386 0.744165 0.038 Uiso 1 1 calc R U . . .
C27C C 0.5781(2) 0.6333(4) 0.7667(2) 0.0416(15) Uani 1 1 d . U . . .
H27E H 0.582985 0.600630 0.793901 0.050 Uiso 1 1 calc R U . . .
H27F H 0.546672 0.658714 0.756028 0.050 Uiso 1 1 calc R U . . .
C28C C 0.61234(11) 0.7127(2) 0.77744(12) 0.0340(12) Uani 1 1 d G U . . .
C29C C 0.60346(10) 0.7863(2) 0.79894(13) 0.0330(12) Uani 1 1 d G U . . .
H29C H 0.576925 0.786484 0.805878 0.040 Uiso 1 1 calc R U . . .
C30C C 0.63342(12) 0.8595(2) 0.81030(12) 0.0319(12) Uani 1 1 d G U . . .
H30C H 0.627351 0.909705 0.824997 0.038 Uiso 1 1 calc R U . . .
C31C C 0.67225(11) 0.8591(2) 0.80015(13) 0.0333(12) Uani 1 1 d G U . . .
C32C C 0.68112(11) 0.7856(2) 0.77865(14) 0.0363(12) Uani 1 1 d G U . . .
H32C H 0.707662 0.785396 0.771711 0.044 Uiso 1 1 calc R U . . .
C33C C 0.65117(13) 0.7124(2) 0.76729(13) 0.0369(12) Uani 1 1 d G U . . .
H33C H 0.657237 0.662173 0.752592 0.044 Uiso 1 1 calc R U . . .
C34C C 0.70614(11) 0.94177(19) 0.81261(13) 0.0353(12) Uani 1 1 d G U . . .
C35C C 0.69084(9) 1.0261(2) 0.81977(13) 0.0349(12) Uani 1 1 d G U . . .
H35C H 0.660038 1.033430 0.817441 0.042 Uiso 1 1 calc R U . . .
C36C C 0.72060(11) 1.09956(18) 0.83035(13) 0.0342(11) Uani 1 1 d G U . . .
H36C H 0.710146 1.157167 0.835241 0.041 Uiso 1 1 calc R U . . .
C37C C 0.76567(10) 1.08877(19) 0.83376(13) 0.0325(12) Uani 1 1 d G U . . .
C38C C 0.78097(9) 1.0045(2) 0.82660(13) 0.0333(11) Uani 1 1 d G U . . .
H38C H 0.811776 0.997112 0.828932 0.040 Uiso 1 1 calc R U . . .
C39C C 0.75121(11) 0.93098(18) 0.81603(13) 0.0378(12) Uani 1 1 d G U . . .
H39C H 0.761669 0.873373 0.811132 0.045 Uiso 1 1 calc R U . . .
C40C C 0.79754(10) 1.17137(17) 0.84589(12) 0.0285(11) Uani 1 1 d G U . . .
C41C C 0.77919(9) 1.2581(2) 0.83983(12) 0.0331(11) Uani 1 1 d G U . . .
H41C H 0.746831 1.266408 0.828315 0.040 Uiso 1 1 calc R U . . .
C42C C 0.80819(11) 1.33282(16) 0.85063(13) 0.0327(11) Uani 1 1 d G U . . .
H42C H 0.795651 1.392121 0.846489 0.039 Uiso 1 1 calc R U . . .
C43C C 0.85554(11) 1.32072(19) 0.86748(14) 0.0345(12) Uani 1 1 d G U . . .
C44C C 0.87389(9) 1.2339(2) 0.87354(14) 0.0419(14) Uani 1 1 d G U . . .
H44C H 0.906255 1.225676 0.885054 0.050 Uiso 1 1 calc R U . . .
C45C C 0.84489(11) 1.15927(17) 0.86274(14) 0.0440(15) Uani 1 1 d G U . . .
H45C H 0.857436 1.099961 0.866880 0.053 Uiso 1 1 calc R U . . .
C46C C 0.1836(3) 0.4167(7) 0.4223(3) 0.065(2) Uani 1 1 d . U . . .
C47C C 0.8853(2) 1.3984(5) 0.8790(2) 0.0449(15) Uani 1 1 d . U . . .
N1C N 0.4579(3) -0.0743(4) 0.53486(19) 0.074(2) Uani 1 1 d . U . . .
N2C N 0.1568(2) 0.4750(6) 0.4120(2) 0.0683(19) Uani 1 1 d . U . . .
N3C N 0.9076(2) 1.4635(4) 0.8873(2) 0.0586(18) Uani 1 1 d . U . . .
O1C O 0.4107(2) -0.1407(3) 0.47295(16) 0.0588(14) Uani 1 1 d . U . . .
O2C O 0.48260(17) 0.1992(3) 0.65610(15) 0.0446(11) Uani 1 1 d . U . . .
C1D C 0.78979(13) -0.3927(3) 0.56692(14) 0.0445(14) Uani 1 1 d G U . . .
C2D C 0.79965(12) -0.4720(3) 0.59111(12) 0.0502(15) Uani 1 1 d G U . . .
H2D H 0.828909 -0.479858 0.613773 0.060 Uiso 1 1 calc R U . . .
C3D C 0.76671(15) -0.5397(2) 0.58215(13) 0.0466(15) Uani 1 1 d G U . . .
H3D H 0.773457 -0.593874 0.598681 0.056 Uiso 1 1 calc R U . . .
C4D C 0.72391(13) -0.5282(2) 0.54899(14) 0.0424(14) Uani 1 1 d G U . . .
C5D C 0.71404(12) -0.4489(3) 0.52480(12) 0.0449(14) Uani 1 1 d G U . . .
H5D H 0.684782 -0.441037 0.502145 0.054 Uiso 1 1 calc R U . . .
C6D C 0.74698(14) -0.3812(2) 0.53377(13) 0.0477(15) Uani 1 1 d G U . . .
H6D H 0.740233 -0.327020 0.517236 0.057 Uiso 1 1 calc R U . . .
C7D C 0.68693(13) -0.6016(2) 0.54019(14) 0.0416(14) Uani 1 1 d G U . . .
C8D C 0.70044(11) -0.6917(3) 0.54580(14) 0.0449(14) Uani 1 1 d G U . . .
H8D H 0.732156 -0.706811 0.556853 0.054 Uiso 1 1 calc R U . . .
C9D C 0.66754(14) -0.7598(2) 0.53524(14) 0.0481(15) Uani 1 1 d G U . . .
H9D H 0.676775 -0.821397 0.539078 0.058 Uiso 1 1 calc R U . . .
C10D C 0.62113(13) -0.7377(2) 0.51907(14) 0.0416(14) Uani 1 1 d G U . . .
C11D C 0.60762(11) -0.6476(3) 0.51346(15) 0.0500(16) Uani 1 1 d G U . . .
H11D H 0.575906 -0.632469 0.502403 0.060 Uiso 1 1 calc R U . . .
C12D C 0.64052(14) -0.5795(2) 0.52401(15) 0.0494(16) Uani 1 1 d G U . . .
H12D H 0.631287 -0.517882 0.520178 0.059 Uiso 1 1 calc R U . . .
C13D C 0.5879(3) -0.8177(5) 0.5094(2) 0.062(2) Uani 1 1 d . U . . .
C14D C 0.5134(2) -0.8903(5) 0.4646(2) 0.0480(15) Uani 1 1 d . U . . .
H14J H 0.486402 -0.878935 0.438045 0.072 Uiso 1 1 calc R U . . .
H14K H 0.503790 -0.897348 0.488971 0.072 Uiso 1 1 calc R U . . .
H14L H 0.528732 -0.945716 0.461103 0.072 Uiso 1 1 calc R U . . .
C15D C 0.54032(17) -0.7483(3) 0.43774(12) 0.0465(15) Uani 1 1 d G U . . .
C16D C 0.56854(14) -0.7434(3) 0.41449(15) 0.0546(18) Uani 1 1 d G U . . .
C17D C 0.56081(15) -0.6774(3) 0.38286(15) 0.0497(16) Uani 1 1 d G U . . .
H17D H 0.580098 -0.674042 0.366974 0.060 Uiso 1 1 calc R U . . .
C18D C 0.52486(15) -0.6164(3) 0.37448(13) 0.0363(13) Uani 1 1 d G U . . .
C19D C 0.49665(13) -0.6214(3) 0.39773(15) 0.0421(14) Uani 1 1 d G U . . .
H19D H 0.472077 -0.579711 0.391999 0.050 Uiso 1 1 calc R U . . .
C20D C 0.50437(15) -0.6873(3) 0.42936(14) 0.0506(16) Uani 1 1 d G U . . .
H20D H 0.485088 -0.690717 0.445247 0.061 Uiso 1 1 calc R U . . .
C21D C 0.6060(4) -0.8132(6) 0.4205(3) 0.071(3) Uani 1 1 d . U . . .
H21J H 0.594092 -0.873745 0.422049 0.107 Uiso 1 1 calc R U . . .
H21K H 0.632339 -0.800533 0.447423 0.107 Uiso 1 1 calc R U . . .
H21L H 0.615707 -0.810180 0.396020 0.107 Uiso 1 1 calc R U . . .
C22D C 0.4894(2) -0.4789(4) 0.3414(2) 0.0379(14) Uani 1 1 d . U . . .
H22G H 0.494652 -0.454438 0.370436 0.045 Uiso 1 1 calc R U . . .
H22H H 0.457737 -0.503252 0.328760 0.045 Uiso 1 1 calc R U . . .
C23D C 0.4951(2) -0.4044(4) 0.3127(2) 0.0363(13) Uani 1 1 d . U . . .
H23G H 0.526486 -0.378811 0.325962 0.044 Uiso 1 1 calc R U . . .
H23H H 0.491221 -0.429738 0.284115 0.044 Uiso 1 1 calc R U . . .
C24D C 0.4602(2) -0.3303(4) 0.3068(2) 0.0361(13) Uani 1 1 d . U . . .
H24G H 0.464474 -0.305324 0.335589 0.043 Uiso 1 1 calc R U . . .
H24H H 0.428992 -0.356959 0.294327 0.043 Uiso 1 1 calc R U . . .
C25D C 0.4631(2) -0.2535(4) 0.2779(2) 0.0326(13) Uani 1 1 d . U . . .
H25G H 0.458441 -0.278283 0.248983 0.039 Uiso 1 1 calc R U . . .
H25H H 0.494372 -0.227166 0.290182 0.039 Uiso 1 1 calc R U . . .
C26D C 0.4277(2) -0.1778(4) 0.2724(2) 0.0375(13) Uani 1 1 d . U . . .
H26G H 0.396316 -0.203334 0.259741 0.045 Uiso 1 1 calc R U . . .
H26H H 0.432263 -0.152279 0.301131 0.045 Uiso 1 1 calc R U . . .
C27D C 0.4326(2) -0.1042(4) 0.2437(2) 0.0338(13) Uani 1 1 d . U . . .
H27G H 0.429101 -0.131564 0.215589 0.041 Uiso 1 1 calc R U . . .
H27H H 0.464174 -0.079837 0.256875 0.041 Uiso 1 1 calc R U . . .
C28D C 0.39864(12) -0.0243(2) 0.23468(12) 0.0359(13) Uani 1 1 d G U . . .
C29D C 0.39887(13) 0.0413(2) 0.20499(12) 0.0340(13) Uani 1 1 d G U . . .
H29D H 0.419187 0.035690 0.190246 0.041 Uiso 1 1 calc R U . . .
C30D C 0.36936(13) 0.1149(2) 0.19686(12) 0.0355(13) Uani 1 1 d G U . . .
H30D H 0.369521 0.159745 0.176557 0.043 Uiso 1 1 calc R U . . .
C31D C 0.33963(12) 0.1231(2) 0.21842(13) 0.0306(11) Uani 1 1 d G U . . .
C32D C 0.33940(12) 0.0575(2) 0.24812(13) 0.0369(12) Uani 1 1 d G U . . .
H32D H 0.319084 0.063117 0.262861 0.044 Uiso 1 1 calc R U . . .
C33D C 0.36891(13) -0.0161(2) 0.25625(12) 0.0369(12) Uani 1 1 d G U . . .
H33D H 0.368749 -0.060938 0.276550 0.044 Uiso 1 1 calc R U . . .
C34D C 0.30584(11) 0.2022(2) 0.20805(11) 0.0307(11) Uani 1 1 d G U . . .
C35D C 0.29000(12) 0.2419(2) 0.16728(10) 0.0356(12) Uani 1 1 d G U . . .
H35D H 0.301878 0.222926 0.146487 0.043 Uiso 1 1 calc R U . . .
C36D C 0.25677(12) 0.3093(2) 0.15693(9) 0.0329(11) Uani 1 1 d G U . . .
H36D H 0.245945 0.336405 0.129059 0.039 Uiso 1 1 calc R U . . .
C37D C 0.23939(11) 0.3370(2) 0.18735(11) 0.0346(12) Uani 1 1 d G U . . .
C38D C 0.25522(12) 0.2973(2) 0.22812(10) 0.0321(11) Uani 1 1 d G U . . .
H38D H 0.243342 0.316269 0.248916 0.039 Uiso 1 1 calc R U . . .
C39D C 0.28845(12) 0.2299(2) 0.23848(9) 0.0332(11) Uani 1 1 d G U . . .
H39D H 0.299275 0.202790 0.266344 0.040 Uiso 1 1 calc R U . . .
C40D C 0.20144(11) 0.4081(2) 0.17482(11) 0.0310(11) Uani 1 1 d G U . . .
C41D C 0.17389(14) 0.4221(2) 0.13150(10) 0.0444(15) Uani 1 1 d G U . . .
H41D H 0.175744 0.381997 0.110046 0.053 Uiso 1 1 calc R U . . .
C42D C 0.14363(13) 0.4948(3) 0.11956(9) 0.0393(13) Uani 1 1 d G U . . .
H42D H 0.124799 0.504345 0.089950 0.047 Uiso 1 1 calc R U . . .
C43D C 0.14092(12) 0.5535(2) 0.15094(11) 0.0326(11) Uani 1 1 d G U . . .
C44D C 0.16847(12) 0.5395(2) 0.19426(10) 0.0358(12) Uani 1 1 d G U . . .
H44D H 0.166619 0.579657 0.215713 0.043 Uiso 1 1 calc R U . . .
C45D C 0.19873(11) 0.4669(2) 0.20620(8) 0.0331(11) Uani 1 1 d G U . . .
H45D H 0.217564 0.457309 0.235811 0.040 Uiso 1 1 calc R U . . .
C46D C 0.8226(3) -0.3197(6) 0.5782(3) 0.0556(18) Uani 1 1 d . U . . .
C47D C 0.1149(2) 0.6373(4) 0.1377(2) 0.0370(13) Uani 1 1 d . U . . .
N1D N 0.5463(2) -0.8114(4) 0.47309(19) 0.0474(13) Uani 1 1 d . U . . .
N2D N 0.8483(3) -0.2596(6) 0.5882(3) 0.085(3) Uani 1 1 d . U . . .
N3D N 0.09516(19) 0.7024(4) 0.1272(2) 0.0427(13) Uani 1 1 d . U . . .
O1D O 0.5953(3) -0.8822(4) 0.53209(18) 0.083(2) Uani 1 1 d . U . . .
O2D O 0.52195(15) -0.5501(3) 0.34497(15) 0.0398(10) Uani 1 1 d . U . . .
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 C6A 120.0 . . ?
C2A C1A C46A 120.7(4) . . ?
C6A C1A C46A 119.1(4) . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A C7A 120.7(3) . . ?
C5A C4A C7A 119.2(3) . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C8A C7A C12A 120.0 . . ?
C8A C7A C4A 119.5(3) . . ?
C12A C7A C4A 120.4(3) . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C9A C10A C13A 114.6(3) . . ?
C11A C10A C13A 125.4(3) . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C11A C12A C7A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C7A C12A H12A 120.0 . . ?
O1A C13A N1A 119.4(6) . . ?
O1A C13A C10A 122.1(5) . . ?
N1A C13A C10A 118.4(5) . . ?
N1A C14A H14A 109.5 . . ?
N1A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
N1A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C16A C15A C20A 120.0 . . ?
C16A C15A N1A 122.4(3) . . ?
C20A C15A N1A 117.4(3) . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A C21A 120.5(4) . . ?
C17A C16A C21A 119.2(4) . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A O2A 123.5(3) . . ?
C17A C18A O2A 116.1(3) . . ?
C18A C19A C20A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A C15A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C15A C20A H20A 120.0 . . ?
C16A C21A H21A 109.5 . . ?
C16A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C16A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
O2A C22A C23A 108.7(5) . . ?
O2A C22A H22A 110.0 . . ?
C23A C22A H22A 110.0 . . ?
O2A C22A H22B 110.0 . . ?
C23A C22A H22B 110.0 . . ?
H22A C22A H22B 108.3 . . ?
C24A C23A C22A 110.5(5) . . ?
C24A C23A H23A 109.5 . . ?
C22A C23A H23A 109.5 . . ?
C24A C23A H23B 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 108.1 . . ?
C23A C24A C25A 113.5(5) . . ?
C23A C24A H24A 108.9 . . ?
C25A C24A H24A 108.9 . . ?
C23A C24A H24B 108.9 . . ?
C25A C24A H24B 108.9 . . ?
H24A C24A H24B 107.7 . . ?
C24A C25A C26A 113.9(5) . . ?
C24A C25A H25A 108.8 . . ?
C26A C25A H25A 108.8 . . ?
C24A C25A H25B 108.8 . . ?
C26A C25A H25B 108.8 . . ?
H25A C25A H25B 107.7 . . ?
C27A C26A C25A 110.2(5) . . ?
C27A C26A H26A 109.6 . . ?
C25A C26A H26A 109.6 . . ?
C27A C26A H26B 109.6 . . ?
C25A C26A H26B 109.6 . . ?
H26A C26A H26B 108.1 . . ?
C26A C27A C28A 117.7(5) . . ?
C26A C27A H27A 107.9 . . ?
C28A C27A H27A 107.9 . . ?
C26A C27A H27B 107.9 . . ?
C28A C27A H27B 107.9 . . ?
H27A C27A H27B 107.2 . . ?
C29A C28A C33A 120.0 . . ?
C29A C28A C27A 118.4(3) . . ?
C33A C28A C27A 121.6(3) . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C29A C30A C31A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C30A C31A C32A 120.0 . . ?
C30A C31A C34A 119.1(2) . . ?
C32A C31A C34A 120.9(2) . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C32A C33A C28A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C28A C33A H33A 120.0 . . ?
C35A C34A C39A 120.0 . . ?
C35A C34A C31A 120.1(2) . . ?
C39A C34A C31A 119.9(2) . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C36A C37A C38A 120.0 . . ?
C36A C37A C40A 119.9(2) . . ?
C38A C37A C40A 120.1(2) . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C38A C39A C34A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C34A C39A H39A 120.0 . . ?
C41A C40A C45A 120.0 . . ?
C41A C40A C37A 119.1(2) . . ?
C45A C40A C37A 120.9(2) . . ?
C40A C41A C42A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C43A C42A C41A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C42A C43A C44A 120.0 . . ?
C42A C43A C47A 118.9(3) . . ?
C44A C43A C47A 121.1(3) . . ?
C43A C44A C45A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C44A C45A C40A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C40A C45A H45A 120.0 . . ?
N2A C46A C1A 177.3(7) . . ?
N3A C47A C43A 178.3(6) . . ?
C13A N1A C15A 126.1(5) . . ?
C13A N1A C14A 115.8(5) . . ?
C15A N1A C14A 117.5(5) . . ?
C18A O2A C22A 116.1(4) . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B C46B 120.0(4) . . ?
C6B C1B C46B 119.8(4) . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B C7B 119.6(3) . . ?
C5B C4B C7B 120.4(3) . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
C8B C7B C12B 120.0 . . ?
C8B C7B C4B 121.4(3) . . ?
C12B C7B C4B 118.5(3) . . ?
C9B C8B C7B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C8B C9B C10B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C11B C10B C13B 123.3(4) . . ?
C9B C10B C13B 116.4(4) . . ?
C10B C11B C12B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C11B C12B C7B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C7B C12B H12B 120.0 . . ?
O1B C13B N1B 121.4(7) . . ?
O1B C13B C10B 114.6(6) . . ?
N1B C13B C10B 123.9(6) . . ?
N1B C14B H14D 109.5 . . ?
N1B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
N1B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C16B C15B C20B 120.0 . . ?
C16B C15B N1B 119.2(4) . . ?
C20B C15B N1B 120.5(4) . . ?
C17B C16B C15B 120.0 . . ?
C17B C16B C21B 119.6(4) . . ?
C15B C16B C21B 120.4(4) . . ?
C16B C17B C18B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
O2B C18B C17B 116.9(3) . . ?
O2B C18B C19B 123.1(3) . . ?
C17B C18B C19B 120.0 . . ?
C20B C19B C18B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C19B C20B C15B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C15B C20B H20B 120.0 . . ?
C16B C21B H21D 109.5 . . ?
C16B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C16B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
O2B C22B C23B 109.4(5) . . ?
O2B C22B H22C 109.8 . . ?
C23B C22B H22C 109.8 . . ?
O2B C22B H22D 109.8 . . ?
C23B C22B H22D 109.8 . . ?
H22C C22B H22D 108.2 . . ?
C22B C23B C24B 109.6(5) . . ?
C22B C23B H23C 109.7 . . ?
C24B C23B H23C 109.7 . . ?
C22B C23B H23D 109.7 . . ?
C24B C23B H23D 109.7 . . ?
H23C C23B H23D 108.2 . . ?
C25B C24B C23B 112.2(5) . . ?
C25B C24B H24C 109.2 . . ?
C23B C24B H24C 109.2 . . ?
C25B C24B H24D 109.2 . . ?
C23B C24B H24D 109.2 . . ?
H24C C24B H24D 107.9 . . ?
C24B C25B C26B 112.8(5) . . ?
C24B C25B H25C 109.0 . . ?
C26B C25B H25C 109.0 . . ?
C24B C25B H25D 109.0 . . ?
C26B C25B H25D 109.0 . . ?
H25C C25B H25D 107.8 . . ?
C25B C26B C27B 112.6(5) . . ?
C25B C26B H26C 109.1 . . ?
C27B C26B H26C 109.1 . . ?
C25B C26B H26D 109.1 . . ?
C27B C26B H26D 109.1 . . ?
H26C C26B H26D 107.8 . . ?
C26B C27B C28B 116.8(5) . . ?
C26B C27B H27C 108.1 . . ?
C28B C27B H27C 108.1 . . ?
C26B C27B H27D 108.1 . . ?
C28B C27B H27D 108.1 . . ?
H27C C27B H27D 107.3 . . ?
C29B C28B C33B 120.0 . . ?
C29B C28B C27B 116.9(3) . . ?
C33B C28B C27B 123.1(3) . . ?
C28B C29B C30B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C29B C30B C31B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C30B C31B C32B 120.0 . . ?
C30B C31B C34B 121.1(2) . . ?
C32B C31B C34B 118.9(2) . . ?
C33B C32B C31B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C32B C33B C28B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C28B C33B H33B 120.0 . . ?
C35B C34B C39B 120.0 . . ?
C35B C34B C31B 119.2(2) . . ?
C39B C34B C31B 120.6(2) . . ?
C34B C35B C36B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C37B C36B C35B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C36B C37B C38B 120.0 . . ?
C36B C37B C40B 120.2(2) . . ?
C38B C37B C40B 119.8(2) . . ?
C39B C38B C37B 120.0 . . ?
C39B C38B H38B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C38B C39B C34B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C34B C39B H39B 120.0 . . ?
C41B C40B C45B 120.0 . . ?
C41B C40B C37B 119.0(2) . . ?
C45B C40B C37B 120.4(2) . . ?
C40B C41B C42B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C42B C41B H41B 120.0 . . ?
C43B C42B C41B 120.0 . . ?
C43B C42B H42B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C44B C43B C42B 120.0 . . ?
C44B C43B C47B 120.4(3) . . ?
C42B C43B C47B 118.9(3) . . ?
C45B C44B C43B 120.0 . . ?
C45B C44B H44B 120.0 . . ?
C43B C44B H44B 120.0 . . ?
C44B C45B C40B 120.0 . . ?
C44B C45B H45B 120.0 . . ?
C40B C45B H45B 120.0 . . ?
N2B C46B C1B 176.3(7) . . ?
N3B C47B C43B 176.5(6) . . ?
C13B N1B C15B 126.6(6) . . ?
C13B N1B C14B 117.2(6) . . ?
C15B N1B C14B 116.2(6) . . ?
C18B O2B C22B 116.3(4) . . ?
C2C C1C C6C 120.0 . . ?
C2C C1C C46C 118.7(5) . . ?
C6C C1C C46C 121.1(5) . . ?
C3C C2C C1C 120.0 . . ?
C3C C2C H2C 120.0 . . ?
C1C C2C H2C 120.0 . . ?
C2C C3C C4C 120.0 . . ?
C2C C3C H3C 120.0 . . ?
C4C C3C H3C 120.0 . . ?
C3C C4C C5C 120.0 . . ?
C3C C4C C7C 119.3(3) . . ?
C5C C4C C7C 120.7(3) . . ?
C4C C5C C6C 120.0 . . ?
C4C C5C H5C 120.0 . . ?
C6C C5C H5C 120.0 . . ?
C5C C6C C1C 120.0 . . ?
C5C C6C H6C 120.0 . . ?
C1C C6C H6C 120.0 . . ?
C8C C7C C12C 120.0 . . ?
C8C C7C C4C 120.5(3) . . ?
C12C C7C C4C 119.5(3) . . ?
C9C C8C C7C 120.0 . . ?
C9C C8C H8C 120.0 . . ?
C7C C8C H8C 120.0 . . ?
C8C C9C C10C 120.0 . . ?
C8C C9C H9C 120.0 . . ?
C10C C9C H9C 120.0 . . ?
C9C C10C C11C 120.0 . . ?
C9C C10C C13C 116.3(4) . . ?
C11C C10C C13C 123.7(4) . . ?
C12C C11C C10C 120.0 . . ?
C12C C11C H11C 120.0 . . ?
C10C C11C H11C 120.0 . . ?
C11C C12C C7C 120.0 . . ?
C11C C12C H12C 120.0 . . ?
C7C C12C H12C 120.0 . . ?
O1C C13C N1C 122.8(7) . . ?
O1C C13C C10C 115.7(6) . . ?
N1C C13C C10C 121.0(6) . . ?
N1C C14C H14G 109.5 . . ?
N1C C14C H14H 109.5 . . ?
H14G C14C H14H 109.5 . . ?
N1C C14C H14I 109.5 . . ?
H14G C14C H14I 109.5 . . ?
H14H C14C H14I 109.5 . . ?
C16C C15C C20C 120.0 . . ?
C16C C15C N1C 117.8(5) . . ?
C20C C15C N1C 121.7(5) . . ?
C17C C16C C15C 120.0 . . ?
C17C C16C C21C 122.0(4) . . ?
C15C C16C C21C 117.9(4) . . ?
C18C C17C C16C 120.0 . . ?
C18C C17C H17C 120.0 . . ?
C16C C17C H17C 120.0 . . ?
O2C C18C C17C 116.5(3) . . ?
O2C C18C C19C 123.4(3) . . ?
C17C C18C C19C 120.0 . . ?
C20C C19C C18C 120.0 . . ?
C20C C19C H19C 120.0 . . ?
C18C C19C H19C 120.0 . . ?
C19C C20C C15C 120.0 . . ?
C19C C20C H20C 120.0 . . ?
C15C C20C H20C 120.0 . . ?
C16C C21C H21G 109.5 . . ?
C16C C21C H21H 109.5 . . ?
H21G C21C H21H 109.5 . . ?
C16C C21C H21I 109.5 . . ?
H21G C21C H21I 109.5 . . ?
H21H C21C H21I 109.5 . . ?
O2C C22C C23C 109.8(5) . . ?
O2C C22C H22E 109.7 . . ?
C23C C22C H22E 109.7 . . ?
O2C C22C H22F 109.7 . . ?
C23C C22C H22F 109.7 . . ?
H22E C22C H22F 108.2 . . ?
C22C C23C C24C 111.1(5) . . ?
C22C C23C H23E 109.4 . . ?
C24C C23C H23E 109.4 . . ?
C22C C23C H23F 109.4 . . ?
C24C C23C H23F 109.4 . . ?
H23E C23C H23F 108.0 . . ?
C25C C24C C23C 112.4(5) . . ?
C25C C24C H24E 109.1 . . ?
C23C C24C H24E 109.1 . . ?
C25C C24C H24F 109.1 . . ?
C23C C24C H24F 109.1 . . ?
H24E C24C H24F 107.8 . . ?
C24C C25C C26C 114.2(5) . . ?
C24C C25C H25E 108.7 . . ?
C26C C25C H25E 108.7 . . ?
C24C C25C H25F 108.7 . . ?
C26C C25C H25F 108.7 . . ?
H25E C25C H25F 107.6 . . ?
C25C C26C C27C 112.0(5) . . ?
C25C C26C H26E 109.2 . . ?
C27C C26C H26E 109.2 . . ?
C25C C26C H26F 109.2 . . ?
C27C C26C H26F 109.2 . . ?
H26E C26C H26F 107.9 . . ?
C26C C27C C28C 117.3(5) . . ?
C26C C27C H27E 108.0 . . ?
C28C C27C H27E 108.0 . . ?
C26C C27C H27F 108.0 . . ?
C28C C27C H27F 108.0 . . ?
H27E C27C H27F 107.2 . . ?
C29C C28C C33C 120.0 . . ?
C29C C28C C27C 117.1(3) . . ?
C33C C28C C27C 122.9(3) . . ?
C28C C29C C30C 120.0 . . ?
C28C C29C H29C 120.0 . . ?
C30C C29C H29C 120.0 . . ?
C31C C30C C29C 120.0 . . ?
C31C C30C H30C 120.0 . . ?
C29C C30C H30C 120.0 . . ?
C30C C31C C32C 120.0 . . ?
C30C C31C C34C 120.4(2) . . ?
C32C C31C C34C 119.6(2) . . ?
C31C C32C C33C 120.0 . . ?
C31C C32C H32C 120.0 . . ?
C33C C32C H32C 120.0 . . ?
C32C C33C C28C 120.0 . . ?
C32C C33C H33C 120.0 . . ?
C28C C33C H33C 120.0 . . ?
C35C C34C C39C 120.0 . . ?
C35C C34C C31C 119.8(2) . . ?
C39C C34C C31C 120.2(2) . . ?
C36C C35C C34C 120.0 . . ?
C36C C35C H35C 120.0 . . ?
C34C C35C H35C 120.0 . . ?
C37C C36C C35C 120.0 . . ?
C37C C36C H36C 120.0 . . ?
C35C C36C H36C 120.0 . . ?
C36C C37C C38C 120.0 . . ?
C36C C37C C40C 118.4(2) . . ?
C38C C37C C40C 121.6(2) . . ?
C39C C38C C37C 120.0 . . ?
C39C C38C H38C 120.0 . . ?
C37C C38C H38C 120.0 . . ?
C38C C39C C34C 120.0 . . ?
C38C C39C H39C 120.0 . . ?
C34C C39C H39C 120.0 . . ?
C41C C40C C45C 120.0 . . ?
C41C C40C C37C 120.2(2) . . ?
C45C C40C C37C 119.8(2) . . ?
C40C C41C C42C 120.0 . . ?
C40C C41C H41C 120.0 . . ?
C42C C41C H41C 120.0 . . ?
C41C C42C C43C 120.0 . . ?
C41C C42C H42C 120.0 . . ?
C43C C42C H42C 120.0 . . ?
C44C C43C C42C 120.0 . . ?
C44C C43C C47C 120.3(4) . . ?
C42C C43C C47C 119.6(4) . . ?
C45C C44C C43C 120.0 . . ?
C45C C44C H44C 120.0 . . ?
C43C C44C H44C 120.0 . . ?
C44C C45C C40C 120.0 . . ?
C44C C45C H45C 120.0 . . ?
C40C C45C H45C 120.0 . . ?
N2C C46C C1C 178.3(10) . . ?
N3C C47C C43C 176.8(8) . . ?
C13C N1C C15C 126.8(7) . . ?
C13C N1C C14C 117.2(7) . . ?
C15C N1C C14C 115.4(6) . . ?
C18C O2C C22C 116.6(4) . . ?
C2D C1D C6D 120.0 . . ?
C2D C1D C46D 120.1(4) . . ?
C6D C1D C46D 119.8(4) . . ?
C1D C2D C3D 120.0 . . ?
C1D C2D H2D 120.0 . . ?
C3D C2D H2D 120.0 . . ?
C4D C3D C2D 120.0 . . ?
C4D C3D H3D 120.0 . . ?
C2D C3D H3D 120.0 . . ?
C3D C4D C5D 120.0 . . ?
C3D C4D C7D 120.0(3) . . ?
C5D C4D C7D 120.0(3) . . ?
C6D C5D C4D 120.0 . . ?
C6D C5D H5D 120.0 . . ?
C4D C5D H5D 120.0 . . ?
C5D C6D C1D 120.0 . . ?
C5D C6D H6D 120.0 . . ?
C1D C6D H6D 120.0 . . ?
C8D C7D C12D 120.0 . . ?
C8D C7D C4D 118.8(3) . . ?
C12D C7D C4D 121.1(3) . . ?
C7D C8D C9D 120.0 . . ?
C7D C8D H8D 120.0 . . ?
C9D C8D H8D 120.0 . . ?
C10D C9D C8D 120.0 . . ?
C10D C9D H9D 120.0 . . ?
C8D C9D H9D 120.0 . . ?
C9D C10D C11D 120.0 . . ?
C9D C10D C13D 115.7(4) . . ?
C11D C10D C13D 124.3(4) . . ?
C12D C11D C10D 120.0 . . ?
C12D C11D H11D 120.0 . . ?
C10D C11D H11D 120.0 . . ?
C11D C12D C7D 120.0 . . ?
C11D C12D H12D 120.0 . . ?
C7D C12D H12D 120.0 . . ?
O1D C13D N1D 119.7(8) . . ?
O1D C13D C10D 122.5(7) . . ?
N1D C13D C10D 117.8(6) . . ?
N1D C14D H14J 109.5 . . ?
N1D C14D H14K 109.5 . . ?
H14J C14D H14K 109.5 . . ?
N1D C14D H14L 109.5 . . ?
H14J C14D H14L 109.5 . . ?
H14K C14D H14L 109.5 . . ?
C16D C15D C20D 120.0 . . ?
C16D C15D N1D 125.1(4) . . ?
C20D C15D N1D 114.9(4) . . ?
C17D C16D C15D 120.0 . . ?
C17D C16D C21D 118.5(5) . . ?
C15D C16D C21D 121.3(5) . . ?
C16D C17D C18D 120.0 . . ?
C16D C17D H17D 120.0 . . ?
C18D C17D H17D 120.0 . . ?
O2D C18D C19D 124.1(3) . . ?
O2D C18D C17D 115.7(3) . . ?
C19D C18D C17D 120.0 . . ?
C20D C19D C18D 120.0 . . ?
C20D C19D H19D 120.0 . . ?
C18D C19D H19D 120.0 . . ?
C19D C20D C15D 120.0 . . ?
C19D C20D H20D 120.0 . . ?
C15D C20D H20D 120.0 . . ?
C16D C21D H21J 109.5 . . ?
C16D C21D H21K 109.5 . . ?
H21J C21D H21K 109.5 . . ?
C16D C21D H21L 109.5 . . ?
H21J C21D H21L 109.5 . . ?
H21K C21D H21L 109.5 . . ?
O2D C22D C23D 109.2(5) . . ?
O2D C22D H22G 109.8 . . ?
C23D C22D H22G 109.8 . . ?
O2D C22D H22H 109.8 . . ?
C23D C22D H22H 109.8 . . ?
H22G C22D H22H 108.3 . . ?
C24D C23D C22D 110.5(5) . . ?
C24D C23D H23G 109.5 . . ?
C22D C23D H23G 109.5 . . ?
C24D C23D H23H 109.5 . . ?
C22D C23D H23H 109.5 . . ?
H23G C23D H23H 108.1 . . ?
C23D C24D C25D 113.8(5) . . ?
C23D C24D H24G 108.8 . . ?
C25D C24D H24G 108.8 . . ?
C23D C24D H24H 108.8 . . ?
C25D C24D H24H 108.8 . . ?
H24G C24D H24H 107.7 . . ?
C24D C25D C26D 113.5(5) . . ?
C24D C25D H25G 108.9 . . ?
C26D C25D H25G 108.9 . . ?
C24D C25D H25H 108.9 . . ?
C26D C25D H25H 108.9 . . ?
H25G C25D H25H 107.7 . . ?
C27D C26D C25D 110.8(5) . . ?
C27D C26D H26G 109.5 . . ?
C25D C26D H26G 109.5 . . ?
C27D C26D H26H 109.5 . . ?
C25D C26D H26H 109.5 . . ?
H26G C26D H26H 108.1 . . ?
C26D C27D C28D 116.6(4) . . ?
C26D C27D H27G 108.1 . . ?
C28D C27D H27G 108.1 . . ?
C26D C27D H27H 108.1 . . ?
C28D C27D H27H 108.1 . . ?
H27G C27D H27H 107.3 . . ?
C29D C28D C33D 120.0 . . ?
C29D C28D C27D 118.7(3) . . ?
C33D C28D C27D 121.3(3) . . ?
C30D C29D C28D 120.0 . . ?
C30D C29D H29D 120.0 . . ?
C28D C29D H29D 120.0 . . ?
C29D C30D C31D 120.0 . . ?
C29D C30D H30D 120.0 . . ?
C31D C30D H30D 120.0 . . ?
C32D C31D C30D 120.0 . . ?
C32D C31D C34D 120.1(2) . . ?
C30D C31D C34D 119.9(2) . . ?
C31D C32D C33D 120.0 . . ?
C31D C32D H32D 120.0 . . ?
C33D C32D H32D 120.0 . . ?
C32D C33D C28D 120.0 . . ?
C32D C33D H33D 120.0 . . ?
C28D C33D H33D 120.0 . . ?
C35D C34D C39D 120.0 . . ?
C35D C34D C31D 120.1(2) . . ?
C39D C34D C31D 119.7(2) . . ?
C36D C35D C34D 120.0 . . ?
C36D C35D H35D 120.0 . . ?
C34D C35D H35D 120.0 . . ?
C37D C36D C35D 120.0 . . ?
C37D C36D H36D 120.0 . . ?
C35D C36D H36D 120.0 . . ?
C36D C37D C38D 120.0 . . ?
C36D C37D C40D 119.3(2) . . ?
C38D C37D C40D 120.6(2) . . ?
C39D C38D C37D 120.0 . . ?
C39D C38D H38D 120.0 . . ?
C37D C38D H38D 120.0 . . ?
C38D C39D C34D 120.0 . . ?
C38D C39D H39D 120.0 . . ?
C34D C39D H39D 120.0 . . ?
C41D C40D C45D 120.0 . . ?
C41D C40D C37D 120.0(2) . . ?
C45D C40D C37D 119.5(2) . . ?
C40D C41D C42D 120.0 . . ?
C40D C41D H41D 120.0 . . ?
C42D C41D H41D 120.0 . . ?
C43D C42D C41D 120.0 . . ?
C43D C42D H42D 120.0 . . ?
C41D C42D H42D 120.0 . . ?
C44D C43D C42D 120.0 . . ?
C44D C43D C47D 119.8(3) . . ?
C42D C43D C47D 119.4(3) . . ?
C45D C44D C43D 120.0 . . ?
C45D C44D H44D 120.0 . . ?
C43D C44D H44D 120.0 . . ?
C44D C45D C40D 120.0 . . ?
C44D C45D H45D 120.0 . . ?
C40D C45D H45D 120.0 . . ?
N2D C46D C1D 177.8(9) . . ?
N3D C47D C43D 179.2(7) . . ?
C13D N1D C15D 122.0(6) . . ?
C13D N1D C14D 117.1(6) . . ?
C15D N1D C14D 118.2(5) . . ?
C18D O2D C22D 115.6(4) . . ?
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 1.3900 . ?
C1A C6A 1.3900 . ?
C1A C46A 1.439(9) . ?
C2A C3A 1.3900 . ?
C2A H2A 0.9500 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.3900 . ?
C4A C7A 1.540(4) . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A C8A 1.3900 . ?
C7A C12A 1.3900 . ?
C8A C9A 1.3900 . ?
C8A H8A 0.9500 . ?
C9A C10A 1.3900 . ?
C9A H9A 0.9500 . ?
C10A C11A 1.3900 . ?
C10A C13A 1.527(7) . ?
C11A C12A 1.3900 . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A O1A 1.194(8) . ?
C13A N1A 1.396(8) . ?
C14A N1A 1.480(8) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A C16A 1.3900 . ?
C15A C20A 1.3900 . ?
C15A N1A 1.439(6) . ?
C16A C17A 1.3900 . ?
C16A C21A 1.521(8) . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9500 . ?
C18A C19A 1.3900 . ?
C18A O2A 1.394(5) . ?
C19A C20A 1.3900 . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A O2A 1.440(7) . ?
C22A C23A 1.529(9) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C24A 1.519(9) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.533(9) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A C26A 1.542(8) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A C27A 1.503(9) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A C28A 1.538(6) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A C29A 1.3900 . ?
C28A C33A 1.3900 . ?
C29A C30A 1.3900 . ?
C29A H29A 0.9500 . ?
C30A C31A 1.3900 . ?
C30A H30A 0.9500 . ?
C31A C32A 1.3900 . ?
C31A C34A 1.545(3) . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9500 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A C39A 1.3900 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A C37A 1.3900 . ?
C36A H36A 0.9500 . ?
C37A C38A 1.3900 . ?
C37A C40A 1.544(3) . ?
C38A C39A 1.3900 . ?
C38A H38A 0.9500 . ?
C39A H39A 0.9500 . ?
C40A C41A 1.3900 . ?
C40A C45A 1.3900 . ?
C41A C42A 1.3900 . ?
C41A H41A 0.9500 . ?
C42A C43A 1.3900 . ?
C42A H42A 0.9500 . ?
C43A C44A 1.3900 . ?
C43A C47A 1.443(7) . ?
C44A C45A 1.3900 . ?
C44A H44A 0.9500 . ?
C45A H45A 0.9500 . ?
C46A N2A 1.156(10) . ?
C47A N3A 1.141(8) . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C1B C46B 1.446(8) . ?
C2B C3B 1.3900 . ?
C2B H2B 0.9500 . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.3900 . ?
C4B C7B 1.513(4) . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B C8B 1.3900 . ?
C7B C12B 1.3900 . ?
C8B C9B 1.3900 . ?
C8B H8B 0.9500 . ?
C9B C10B 1.3900 . ?
C9B H9B 0.9500 . ?
C10B C11B 1.3900 . ?
C10B C13B 1.539(8) . ?
C11B C12B 1.3900 . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B O1B 1.277(8) . ?
C13B N1B 1.325(10) . ?
C14B N1B 1.444(11) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B C16B 1.3900 . ?
C15B C20B 1.3900 . ?
C15B N1B 1.424(6) . ?
C16B C17B 1.3900 . ?
C16B C21B 1.470(7) . ?
C17B C18B 1.3900 . ?
C17B H17B 0.9500 . ?
C18B O2B 1.370(5) . ?
C18B C19B 1.3900 . ?
C19B C20B 1.3900 . ?
C19B H19B 0.9500 . ?
C20B H20B 0.9500 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B O2B 1.437(7) . ?
C22B C23B 1.495(9) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B C24B 1.549(8) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.495(9) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C26B 1.521(8) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B C27B 1.537(9) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B C28B 1.547(7) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B C29B 1.3900 . ?
C28B C33B 1.3900 . ?
C29B C30B 1.3900 . ?
C29B H29B 0.9500 . ?
C30B C31B 1.3900 . ?
C30B H30B 0.9500 . ?
C31B C32B 1.3900 . ?
C31B C34B 1.560(3) . ?
C32B C33B 1.3900 . ?
C32B H32B 0.9500 . ?
C33B H33B 0.9500 . ?
C34B C35B 1.3900 . ?
C34B C39B 1.3900 . ?
C35B C36B 1.3900 . ?
C35B H35B 0.9500 . ?
C36B C37B 1.3900 . ?
C36B H36B 0.9500 . ?
C37B C38B 1.3900 . ?
C37B C40B 1.532(3) . ?
C38B C39B 1.3900 . ?
C38B H38B 0.9500 . ?
C39B H39B 0.9500 . ?
C40B C41B 1.3900 . ?
C40B C45B 1.3900 . ?
C41B C42B 1.3900 . ?
C41B H41B 0.9500 . ?
C42B C43B 1.3900 . ?
C42B H42B 0.9500 . ?
C43B C44B 1.3900 . ?
C43B C47B 1.439(6) . ?
C44B C45B 1.3900 . ?
C44B H44B 0.9500 . ?
C45B H45B 0.9500 . ?
C46B N2B 1.148(9) . ?
C47B N3B 1.167(8) . ?
C1C C2C 1.3900 . ?
C1C C6C 1.3900 . ?
C1C C46C 1.432(10) . ?
C2C C3C 1.3900 . ?
C2C H2C 0.9500 . ?
C3C C4C 1.3900 . ?
C3C H3C 0.9500 . ?
C4C C5C 1.3900 . ?
C4C C7C 1.510(5) . ?
C5C C6C 1.3900 . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C7C C8C 1.3900 . ?
C7C C12C 1.3900 . ?
C8C C9C 1.3900 . ?
C8C H8C 0.9500 . ?
C9C C10C 1.3900 . ?
C9C H9C 0.9500 . ?
C10C C11C 1.3900 . ?
C10C C13C 1.547(9) . ?
C11C C12C 1.3900 . ?
C11C H11C 0.9500 . ?
C12C H12C 0.9500 . ?
C13C O1C 1.264(8) . ?
C13C N1C 1.309(10) . ?
C14C N1C 1.453(13) . ?
C14C H14G 0.9800 . ?
C14C H14H 0.9800 . ?
C14C H14I 0.9800 . ?
C15C C16C 1.3900 . ?
C15C C20C 1.3900 . ?
C15C N1C 1.423(6) . ?
C16C C17C 1.3900 . ?
C16C C21C 1.478(9) . ?
C17C C18C 1.3900 . ?
C17C H17C 0.9500 . ?
C18C O2C 1.378(5) . ?
C18C C19C 1.3900 . ?
C19C C20C 1.3900 . ?
C19C H19C 0.9500 . ?
C20C H20C 0.9500 . ?
C21C H21G 0.9800 . ?
C21C H21H 0.9800 . ?
C21C H21I 0.9800 . ?
C22C O2C 1.432(8) . ?
C22C C23C 1.479(9) . ?
C22C H22E 0.9900 . ?
C22C H22F 0.9900 . ?
C23C C24C 1.549(8) . ?
C23C H23E 0.9900 . ?
C23C H23F 0.9900 . ?
C24C C25C 1.498(8) . ?
C24C H24E 0.9900 . ?
C24C H24F 0.9900 . ?
C25C C26C 1.521(9) . ?
C25C H25E 0.9900 . ?
C25C H25F 0.9900 . ?
C26C C27C 1.541(8) . ?
C26C H26E 0.9900 . ?
C26C H26F 0.9900 . ?
C27C C28C 1.542(7) . ?
C27C H27E 0.9900 . ?
C27C H27F 0.9900 . ?
C28C C29C 1.3900 . ?
C28C C33C 1.3900 . ?
C29C C30C 1.3900 . ?
C29C H29C 0.9500 . ?
C30C C31C 1.3900 . ?
C30C H30C 0.9500 . ?
C31C C32C 1.3900 . ?
C31C C34C 1.571(3) . ?
C32C C33C 1.3900 . ?
C32C H32C 0.9500 . ?
C33C H33C 0.9500 . ?
C34C C35C 1.3900 . ?
C34C C39C 1.3900 . ?
C35C C36C 1.3900 . ?
C35C H35C 0.9500 . ?
C36C C37C 1.3900 . ?
C36C H36C 0.9500 . ?
C37C C38C 1.3900 . ?
C37C C40C 1.534(3) . ?
C38C C39C 1.3900 . ?
C38C H38C 0.9500 . ?
C39C H39C 0.9500 . ?
C40C C41C 1.3900 . ?
C40C C45C 1.3900 . ?
C41C C42C 1.3900 . ?
C41C H41C 0.9500 . ?
C42C C43C 1.3900 . ?
C42C H42C 0.9500 . ?
C43C C44C 1.3900 . ?
C43C C47C 1.440(7) . ?
C44C C45C 1.3900 . ?
C44C H44C 0.9500 . ?
C45C H45C 0.9500 . ?
C46C N2C 1.163(11) . ?
C47C N3C 1.160(9) . ?
C1D C2D 1.3900 . ?
C1D C6D 1.3900 . ?
C1D C46D 1.442(9) . ?
C2D C3D 1.3900 . ?
C2D H2D 0.9500 . ?
C3D C4D 1.3900 . ?
C3D H3D 0.9500 . ?
C4D C5D 1.3900 . ?
C4D C7D 1.536(4) . ?
C5D C6D 1.3900 . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C7D C8D 1.3900 . ?
C7D C12D 1.3900 . ?
C8D C9D 1.3900 . ?
C8D H8D 0.9500 . ?
C9D C10D 1.3900 . ?
C9D H9D 0.9500 . ?
C10D C11D 1.3900 . ?
C10D C13D 1.529(9) . ?
C11D C12D 1.3900 . ?
C11D H11D 0.9500 . ?
C12D H12D 0.9500 . ?
C13D O1D 1.186(9) . ?
C13D N1D 1.408(9) . ?
C14D N1D 1.514(9) . ?
C14D H14J 0.9800 . ?
C14D H14K 0.9800 . ?
C14D H14L 0.9800 . ?
C15D C16D 1.3900 . ?
C15D C20D 1.3900 . ?
C15D N1D 1.461(6) . ?
C16D C17D 1.3900 . ?
C16D C21D 1.522(9) . ?
C17D C18D 1.3900 . ?
C17D H17D 0.9500 . ?
C18D O2D 1.370(5) . ?
C18D C19D 1.3900 . ?
C19D C20D 1.3900 . ?
C19D H19D 0.9500 . ?
C20D H20D 0.9500 . ?
C21D H21J 0.9800 . ?
C21D H21K 0.9800 . ?
C21D H21L 0.9800 . ?
C22D O2D 1.442(7) . ?
C22D C23D 1.517(9) . ?
C22D H22G 0.9900 . ?
C22D H22H 0.9900 . ?
C23D C24D 1.512(9) . ?
C23D H23G 0.9900 . ?
C23D H23H 0.9900 . ?
C24D C25D 1.519(8) . ?
C24D H24G 0.9900 . ?
C24D H24H 0.9900 . ?
C25D C26D 1.541(8) . ?
C25D H25G 0.9900 . ?
C25D H25H 0.9900 . ?
C26D C27D 1.498(9) . ?
C26D H26G 0.9900 . ?
C26D H26H 0.9900 . ?
C27D C28D 1.544(6) . ?
C27D H27G 0.9900 . ?
C27D H27H 0.9900 . ?
C28D C29D 1.3900 . ?
C28D C33D 1.3900 . ?
C29D C30D 1.3900 . ?
C29D H29D 0.9500 . ?
C30D C31D 1.3900 . ?
C30D H30D 0.9500 . ?
C31D C32D 1.3900 . ?
C31D C34D 1.530(3) . ?
C32D C33D 1.3900 . ?
C32D H32D 0.9500 . ?
C33D H33D 0.9500 . ?
C34D C35D 1.3900 . ?
C34D C39D 1.3900 . ?
C35D C36D 1.3900 . ?
C35D H35D 0.9500 . ?
C36D C37D 1.3900 . ?
C36D H36D 0.9500 . ?
C37D C38D 1.3900 . ?
C37D C40D 1.526(3) . ?
C38D C39D 1.3900 . ?
C38D H38D 0.9500 . ?
C39D H39D 0.9500 . ?
C40D C41D 1.3900 . ?
C40D C45D 1.3900 . ?
C41D C42D 1.3900 . ?
C41D H41D 0.9500 . ?
C42D C43D 1.3900 . ?
C42D H42D 0.9500 . ?
C43D C44D 1.3900 . ?
C43D C47D 1.458(7) . ?
C44D C45D 1.3900 . ?
C44D H44D 0.9500 . ?
C45D H45D 0.9500 . ?
C46D N2D 1.163(11) . ?
C47D N3D 1.127(8) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C14A H14A N3B 0.98 2.60 3.479(9) 149.5 4_464 yes
C19A H19A N3C 0.95 2.54 3.478(6) 169.8 4_464 yes
C20B H20B O1A 0.95 2.58 3.445(6) 151.8 1_565 yes
C19C H19C N3A 0.95 2.59 3.536(7) 176.7 4_565 yes
C19D H19D N3B 0.95 2.68 3.630(6) 174.0 4_464 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6A C1A C2A C3A 0.0 . . . . ?
C46A C1A C2A C3A 174.9(5) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C2A C3A C4A C7A -177.2(4) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C7A C4A C5A C6A 177.2(4) . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C46A C1A C6A C5A -175.0(5) . . . . ?
C3A C4A C7A C8A -35.8(4) . . . . ?
C5A C4A C7A C8A 147.0(3) . . . . ?
C3A C4A C7A C12A 148.7(3) . . . . ?
C5A C4A C7A C12A -28.5(4) . . . . ?
C12A C7A C8A C9A 0.0 . . . . ?
C4A C7A C8A C9A -175.5(4) . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C8A C9A C10A C11A 0.0 . . . . ?
C8A C9A C10A C13A 179.5(4) . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C13A C10A C11A C12A -179.4(5) . . . . ?
C10A C11A C12A C7A 0.0 . . . . ?
C8A C7A C12A C11A 0.0 . . . . ?
C4A C7A C12A C11A 175.5(4) . . . . ?
C9A C10A C13A O1A 28.4(8) . . . . ?
C11A C10A C13A O1A -152.1(5) . . . . ?
C9A C10A C13A N1A -150.3(4) . . . . ?
C11A C10A C13A N1A 29.1(7) . . . . ?
C20A C15A C16A C17A 0.0 . . . . ?
N1A C15A C16A C17A -173.8(5) . . . . ?
C20A C15A C16A C21A -174.6(6) . . . . ?
N1A C15A C16A C21A 11.6(6) . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C21A C16A C17A C18A 174.7(6) . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C16A C17A C18A O2A 173.6(4) . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
O2A C18A C19A C20A -173.1(5) . . . . ?
C18A C19A C20A C15A 0.0 . . . . ?
C16A C15A C20A C19A 0.0 . . . . ?
N1A C15A C20A C19A 174.1(4) . . . . ?
O2A C22A C23A C24A 178.4(5) . . . . ?
C22A C23A C24A C25A -172.5(6) . . . . ?
C23A C24A C25A C26A 176.2(6) . . . . ?
C24A C25A C26A C27A -179.5(6) . . . . ?
C25A C26A C27A C28A -179.6(5) . . . . ?
C26A C27A C28A C29A 167.5(5) . . . . ?
C26A C27A C28A C33A -12.8(7) . . . . ?
C33A C28A C29A C30A 0.0 . . . . ?
C27A C28A C29A C30A 179.7(4) . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
C29A C30A C31A C34A 179.0(4) . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
C34A C31A C32A C33A -178.9(4) . . . . ?
C31A C32A C33A C28A 0.0 . . . . ?
C29A C28A C33A C32A 0.0 . . . . ?
C27A C28A C33A C32A -179.7(5) . . . . ?
C30A C31A C34A C35A -23.5(4) . . . . ?
C32A C31A C34A C35A 155.4(2) . . . . ?
C30A C31A C34A C39A 157.5(2) . . . . ?
C32A C31A C34A C39A -23.6(4) . . . . ?
C39A C34A C35A C36A 0.0 . . . . ?
C31A C34A C35A C36A -179.0(4) . . . . ?
C34A C35A C36A C37A 0.0 . . . . ?
C35A C36A C37A C38A 0.0 . . . . ?
C35A C36A C37A C40A -180.0(4) . . . . ?
C36A C37A C38A C39A 0.0 . . . . ?
C40A C37A C38A C39A 180.0(4) . . . . ?
C37A C38A C39A C34A 0.0 . . . . ?
C35A C34A C39A C38A 0.0 . . . . ?
C31A C34A C39A C38A 179.0(4) . . . . ?
C36A C37A C40A C41A -18.7(4) . . . . ?
C38A C37A C40A C41A 161.4(2) . . . . ?
C36A C37A C40A C45A 162.3(2) . . . . ?
C38A C37A C40A C45A -17.7(4) . . . . ?
C45A C40A C41A C42A 0.0 . . . . ?
C37A C40A C41A C42A -179.0(4) . . . . ?
C40A C41A C42A C43A 0.0 . . . . ?
C41A C42A C43A C44A 0.0 . . . . ?
C41A C42A C43A C47A 179.1(5) . . . . ?
C42A C43A C44A C45A 0.0 . . . . ?
C47A C43A C44A C45A -179.0(5) . . . . ?
C43A C44A C45A C40A 0.0 . . . . ?
C41A C40A C45A C44A 0.0 . . . . ?
C37A C40A C45A C44A 179.0(4) . . . . ?
O1A C13A N1A C15A -170.9(5) . . . . ?
C10A C13A N1A C15A 7.9(8) . . . . ?
O1A C13A N1A C14A 0.3(9) . . . . ?
C10A C13A N1A C14A 179.0(5) . . . . ?
C16A C15A N1A C13A 60.5(7) . . . . ?
C20A C15A N1A C13A -113.4(5) . . . . ?
C16A C15A N1A C14A -110.5(5) . . . . ?
C20A C15A N1A C14A 75.6(5) . . . . ?
C19A C18A O2A C22A 4.0(7) . . . . ?
C17A C18A O2A C22A -169.4(4) . . . . ?
C23A C22A O2A C18A 173.7(5) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
C46B C1B C2B C3B 175.1(5) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C2B C3B C4B C7B -178.6(4) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C7B C4B C5B C6B 178.6(4) . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
C46B C1B C6B C5B -175.1(5) . . . . ?
C3B C4B C7B C8B -35.6(4) . . . . ?
C5B C4B C7B C8B 145.8(3) . . . . ?
C3B C4B C7B C12B 148.3(3) . . . . ?
C5B C4B C7B C12B -30.3(4) . . . . ?
C12B C7B C8B C9B 0.0 . . . . ?
C4B C7B C8B C9B -176.1(4) . . . . ?
C7B C8B C9B C10B 0.0 . . . . ?
C8B C9B C10B C11B 0.0 . . . . ?
C8B C9B C10B C13B 174.4(5) . . . . ?
C9B C10B C11B C12B 0.0 . . . . ?
C13B C10B C11B C12B -174.0(5) . . . . ?
C10B C11B C12B C7B 0.0 . . . . ?
C8B C7B C12B C11B 0.0 . . . . ?
C4B C7B C12B C11B 176.2(4) . . . . ?
C11B C10B C13B O1B -155.9(5) . . . . ?
C9B C10B C13B O1B 29.9(8) . . . . ?
C11B C10B C13B N1B 29.1(9) . . . . ?
C9B C10B C13B N1B -145.1(6) . . . . ?
C20B C15B C16B C17B 0.0 . . . . ?
N1B C15B C16B C17B -173.9(5) . . . . ?
C20B C15B C16B C21B -179.5(5) . . . . ?
N1B C15B C16B C21B 6.5(6) . . . . ?
C15B C16B C17B C18B 0.0 . . . . ?
C21B C16B C17B C18B 179.5(5) . . . . ?
C16B C17B C18B O2B 178.2(4) . . . . ?
C16B C17B C18B C19B 0.0 . . . . ?
O2B C18B C19B C20B -178.1(5) . . . . ?
C17B C18B C19B C20B 0.0 . . . . ?
C18B C19B C20B C15B 0.0 . . . . ?
C16B C15B C20B C19B 0.0 . . . . ?
N1B C15B C20B C19B 173.9(5) . . . . ?
O2B C22B C23B C24B -178.2(5) . . . . ?
C22B C23B C24B C25B 180.0(5) . . . . ?
C23B C24B C25B C26B 177.7(5) . . . . ?
C24B C25B C26B C27B -178.8(5) . . . . ?
C25B C26B C27B C28B -179.3(5) . . . . ?
C26B C27B C28B C29B -174.5(4) . . . . ?
C26B C27B C28B C33B 5.1(7) . . . . ?
C33B C28B C29B C30B 0.0 . . . . ?
C27B C28B C29B C30B 179.6(4) . . . . ?
C28B C29B C30B C31B 0.0 . . . . ?
C29B C30B C31B C32B 0.0 . . . . ?
C29B C30B C31B C34B -178.1(4) . . . . ?
C30B C31B C32B C33B 0.0 . . . . ?
C34B C31B C32B C33B 178.1(3) . . . . ?
C31B C32B C33B C28B 0.0 . . . . ?
C29B C28B C33B C32B 0.0 . . . . ?
C27B C28B C33B C32B -179.6(5) . . . . ?
C30B C31B C34B C35B 27.8(4) . . . . ?
C32B C31B C34B C35B -150.3(2) . . . . ?
C30B C31B C34B C39B -157.8(2) . . . . ?
C32B C31B C34B C39B 24.1(4) . . . . ?
C39B C34B C35B C36B 0.0 . . . . ?
C31B C34B C35B C36B 174.5(3) . . . . ?
C34B C35B C36B C37B 0.0 . . . . ?
C35B C36B C37B C38B 0.0 . . . . ?
C35B C36B C37B C40B -178.6(3) . . . . ?
C36B C37B C38B C39B 0.0 . . . . ?
C40B C37B C38B C39B 178.6(3) . . . . ?
C37B C38B C39B C34B 0.0 . . . . ?
C35B C34B C39B C38B 0.0 . . . . ?
C31B C34B C39B C38B -174.4(3) . . . . ?
C36B C37B C40B C41B 24.2(4) . . . . ?
C38B C37B C40B C41B -154.4(2) . . . . ?
C36B C37B C40B C45B -147.0(2) . . . . ?
C38B C37B C40B C45B 34.4(4) . . . . ?
C45B C40B C41B C42B 0.0 . . . . ?
C37B C40B C41B C42B -171.2(3) . . . . ?
C40B C41B C42B C43B 0.0 . . . . ?
C41B C42B C43B C44B 0.0 . . . . ?
C41B C42B C43B C47B 170.4(4) . . . . ?
C42B C43B C44B C45B 0.0 . . . . ?
C47B C43B C44B C45B -170.2(4) . . . . ?
C43B C44B C45B C40B 0.0 . . . . ?
C41B C40B C45B C44B 0.0 . . . . ?
C37B C40B C45B C44B 171.1(3) . . . . ?
O1B C13B N1B C15B -172.7(7) . . . . ?
C10B C13B N1B C15B 1.9(12) . . . . ?
O1B C13B N1B C14B 4.0(13) . . . . ?
C10B C13B N1B C14B 178.7(9) . . . . ?
C16B C15B N1B C13B 70.2(8) . . . . ?
C20B C15B N1B C13B -103.8(8) . . . . ?
C16B C15B N1B C14B -106.6(9) . . . . ?
C20B C15B N1B C14B 79.5(9) . . . . ?
C17B C18B O2B C22B -171.6(4) . . . . ?
C19B C18B O2B C22B 6.6(6) . . . . ?
C23B C22B O2B C18B 171.5(5) . . . . ?
C6C C1C C2C C3C 0.0 . . . . ?
C46C C1C C2C C3C 175.5(6) . . . . ?
C1C C2C C3C C4C 0.0 . . . . ?
C2C C3C C4C C5C 0.0 . . . . ?
C2C C3C C4C C7C 179.5(4) . . . . ?
C3C C4C C5C C6C 0.0 . . . . ?
C7C C4C C5C C6C -179.5(4) . . . . ?
C4C C5C C6C C1C 0.0 . . . . ?
C2C C1C C6C C5C 0.0 . . . . ?
C46C C1C C6C C5C -175.4(6) . . . . ?
C3C C4C C7C C8C -34.2(4) . . . . ?
C5C C4C C7C C8C 145.4(3) . . . . ?
C3C C4C C7C C12C 147.9(3) . . . . ?
C5C C4C C7C C12C -32.6(5) . . . . ?
C12C C7C C8C C9C 0.0 . . . . ?
C4C C7C C8C C9C -178.0(4) . . . . ?
C7C C8C C9C C10C 0.0 . . . . ?
C8C C9C C10C C11C 0.0 . . . . ?
C8C C9C C10C C13C 179.4(5) . . . . ?
C9C C10C C11C C12C 0.0 . . . . ?
C13C C10C C11C C12C -179.3(5) . . . . ?
C10C C11C C12C C7C 0.0 . . . . ?
C8C C7C C12C C11C 0.0 . . . . ?
C4C C7C C12C C11C 178.0(4) . . . . ?
C9C C10C C13C O1C 39.8(8) . . . . ?
C11C C10C C13C O1C -140.9(6) . . . . ?
C9C C10C C13C N1C -132.6(7) . . . . ?
C11C C10C C13C N1C 46.7(9) . . . . ?
C20C C15C C16C C17C 0.0 . . . . ?
N1C C15C C16C C17C -171.4(5) . . . . ?
C20C C15C C16C C21C -175.9(6) . . . . ?
N1C C15C C16C C21C 12.7(6) . . . . ?
C15C C16C C17C C18C 0.0 . . . . ?
C21C C16C C17C C18C 175.7(6) . . . . ?
C16C C17C C18C O2C 178.2(5) . . . . ?
C16C C17C C18C C19C 0.0 . . . . ?
O2C C18C C19C C20C -178.0(5) . . . . ?
C17C C18C C19C C20C 0.0 . . . . ?
C18C C19C C20C C15C 0.0 . . . . ?
C16C C15C C20C C19C 0.0 . . . . ?
N1C C15C C20C C19C 171.1(5) . . . . ?
O2C C22C C23C C24C -179.9(5) . . . . ?
C22C C23C C24C C25C -175.3(5) . . . . ?
C23C C24C C25C C26C 173.9(5) . . . . ?
C24C C25C C26C C27C -177.9(5) . . . . ?
C25C C26C C27C C28C -177.3(5) . . . . ?
C26C C27C C28C C29C 164.6(4) . . . . ?
C26C C27C C28C C33C -16.5(7) . . . . ?
C33C C28C C29C C30C 0.0 . . . . ?
C27C C28C C29C C30C 178.9(4) . . . . ?
C28C C29C C30C C31C 0.0 . . . . ?
C29C C30C C31C C32C 0.0 . . . . ?
C29C C30C C31C C34C 179.6(4) . . . . ?
C30C C31C C32C C33C 0.0 . . . . ?
C34C C31C C32C C33C -179.7(4) . . . . ?
C31C C32C C33C C28C 0.0 . . . . ?
C29C C28C C33C C32C 0.0 . . . . ?
C27C C28C C33C C32C -178.8(5) . . . . ?
C30C C31C C34C C35C -22.2(4) . . . . ?
C32C C31C C34C C35C 157.5(2) . . . . ?
C30C C31C C34C C39C 158.5(2) . . . . ?
C32C C31C C34C C39C -21.8(4) . . . . ?
C39C C34C C35C C36C 0.0 . . . . ?
C31C C34C C35C C36C -179.3(4) . . . . ?
C34C C35C C36C C37C 0.0 . . . . ?
C35C C36C C37C C38C 0.0 . . . . ?
C35C C36C C37C C40C -179.5(3) . . . . ?
C36C C37C C38C C39C 0.0 . . . . ?
C40C C37C C38C C39C 179.4(4) . . . . ?
C37C C38C C39C C34C 0.0 . . . . ?
C35C C34C C39C C38C 0.0 . . . . ?
C31C C34C C39C C38C 179.3(4) . . . . ?
C36C C37C C40C C41C -20.6(4) . . . . ?
C38C C37C C40C C41C 160.0(2) . . . . ?
C36C C37C C40C C45C 159.8(2) . . . . ?
C38C C37C C40C C45C -19.7(4) . . . . ?
C45C C40C C41C C42C 0.0 . . . . ?
C37C C40C C41C C42C -179.6(3) . . . . ?
C40C C41C C42C C43C 0.0 . . . . ?
C41C C42C C43C C44C 0.0 . . . . ?
C41C C42C C43C C47C -179.4(5) . . . . ?
C42C C43C C44C C45C 0.0 . . . . ?
C47C C43C C44C C45C 179.4(5) . . . . ?
C43C C44C C45C C40C 0.0 . . . . ?
C41C C40C C45C C44C 0.0 . . . . ?
C37C C40C C45C C44C 179.6(3) . . . . ?
O1C C13C N1C C15C -168.0(7) . . . . ?
C10C C13C N1C C15C 3.8(13) . . . . ?
O1C C13C N1C C14C 3.7(15) . . . . ?
C10C C13C N1C C14C 175.5(10) . . . . ?
C16C C15C N1C C13C 65.0(9) . . . . ?
C20C C15C N1C C13C -106.2(9) . . . . ?
C16C C15C N1C C14C -106.8(11) . . . . ?
C20C C15C N1C C14C 82.0(11) . . . . ?
C17C C18C O2C C22C -172.8(4) . . . . ?
C19C C18C O2C C22C 5.3(7) . . . . ?
C23C C22C O2C C18C 173.9(5) . . . . ?
C6D C1D C2D C3D 0.0 . . . . ?
C46D C1D C2D C3D 175.3(5) . . . . ?
C1D C2D C3D C4D 0.0 . . . . ?
C2D C3D C4D C5D 0.0 . . . . ?
C2D C3D C4D C7D -177.8(4) . . . . ?
C3D C4D C5D C6D 0.0 . . . . ?
C7D C4D C5D C6D 177.8(4) . . . . ?
C4D C5D C6D C1D 0.0 . . . . ?
C2D C1D C6D C5D 0.0 . . . . ?
C46D C1D C6D C5D -175.3(5) . . . . ?
C3D C4D C7D C8D -35.4(4) . . . . ?
C5D C4D C7D C8D 146.8(3) . . . . ?
C3D C4D C7D C12D 149.0(3) . . . . ?
C5D C4D C7D C12D -28.8(4) . . . . ?
C12D C7D C8D C9D 0.0 . . . . ?
C4D C7D C8D C9D -175.6(4) . . . . ?
C7D C8D C9D C10D 0.0 . . . . ?
C8D C9D C10D C11D 0.0 . . . . ?
C8D C9D C10D C13D -178.8(5) . . . . ?
C9D C10D C11D C12D 0.0 . . . . ?
C13D C10D C11D C12D 178.7(5) . . . . ?
C10D C11D C12D C7D 0.0 . . . . ?
C8D C7D C12D C11D 0.0 . . . . ?
C4D C7D C12D C11D 175.5(4) . . . . ?
C9D C10D C13D O1D 39.0(11) . . . . ?
C11D C10D C13D O1D -139.7(8) . . . . ?
C9D C10D C13D N1D -143.6(6) . . . . ?
C11D C10D C13D N1D 37.7(9) . . . . ?
C20D C15D C16D C17D 0.0 . . . . ?
N1D C15D C16D C17D -176.8(5) . . . . ?
C20D C15D C16D C21D -175.5(6) . . . . ?
N1D C15D C16D C21D 7.7(7) . . . . ?
C15D C16D C17D C18D 0.0 . . . . ?
C21D C16D C17D C18D 175.6(6) . . . . ?
C16D C17D C18D O2D 175.6(4) . . . . ?
C16D C17D C18D C19D 0.0 . . . . ?
O2D C18D C19D C20D -175.2(5) . . . . ?
C17D C18D C19D C20D 0.0 . . . . ?
C18D C19D C20D C15D 0.0 . . . . ?
C16D C15D C20D C19D 0.0 . . . . ?
N1D C15D C20D C19D 177.1(4) . . . . ?
O2D C22D C23D C24D 177.8(5) . . . . ?
C22D C23D C24D C25D -179.1(6) . . . . ?
C23D C24D C25D C26D -179.4(6) . . . . ?
C24D C25D C26D C27D 179.8(6) . . . . ?
C25D C26D C27D C28D 179.0(5) . . . . ?
C26D C27D C28D C29D -173.9(4) . . . . ?
C26D C27D C28D C33D 7.4(7) . . . . ?
C33D C28D C29D C30D 0.0 . . . . ?
C27D C28D C29D C30D -178.7(4) . . . . ?
C28D C29D C30D C31D 0.0 . . . . ?
C29D C30D C31D C32D 0.0 . . . . ?
C29D C30D C31D C34D -177.5(4) . . . . ?
C30D C31D C32D C33D 0.0 . . . . ?
C34D C31D C32D C33D 177.5(4) . . . . ?
C31D C32D C33D C28D 0.0 . . . . ?
C29D C28D C33D C32D 0.0 . . . . ?
C27D C28D C33D C32D 178.7(4) . . . . ?
C32D C31D C34D C35D -149.7(2) . . . . ?
C30D C31D C34D C35D 27.8(4) . . . . ?
C32D C31D C34D C39D 25.7(4) . . . . ?
C30D C31D C34D C39D -156.8(2) . . . . ?
C39D C34D C35D C36D 0.0 . . . . ?
C31D C34D C35D C36D 175.3(3) . . . . ?
C34D C35D C36D C37D 0.0 . . . . ?
C35D C36D C37D C38D 0.0 . . . . ?
C35D C36D C37D C40D -177.4(3) . . . . ?
C36D C37D C38D C39D 0.0 . . . . ?
C40D C37D C38D C39D 177.3(3) . . . . ?
C37D C38D C39D C34D 0.0 . . . . ?
C35D C34D C39D C38D 0.0 . . . . ?
C31D C34D C39D C38D -175.3(3) . . . . ?
C36D C37D C40D C41D 22.0(4) . . . . ?
C38D C37D C40D C41D -155.3(2) . . . . ?
C36D C37D C40D C45D -149.2(2) . . . . ?
C38D C37D C40D C45D 33.4(4) . . . . ?
C45D C40D C41D C42D 0.0 . . . . ?
C37D C40D C41D C42D -171.2(3) . . . . ?
C40D C41D C42D C43D 0.0 . . . . ?
C41D C42D C43D C44D 0.0 . . . . ?
C41D C42D C43D C47D 170.0(4) . . . . ?
C42D C43D C44D C45D 0.0 . . . . ?
C47D C43D C44D C45D -170.0(4) . . . . ?
C43D C44D C45D C40D 0.0 . . . . ?
C41D C40D C45D C44D 0.0 . . . . ?
C37D C40D C45D C44D 171.3(3) . . . . ?
O1D C13D N1D C15D -162.5(8) . . . . ?
C10D C13D N1D C15D 20.1(11) . . . . ?
O1D C13D N1D C14D -1.3(12) . . . . ?
C10D C13D N1D C14D -178.7(6) . . . . ?
C16D C15D N1D C13D 54.7(8) . . . . ?
C20D C15D N1D C13D -122.3(6) . . . . ?
C16D C15D N1D C14D -106.3(6) . . . . ?
C20D C15D N1D C14D 76.7(6) . . . . ?
C19D C18D O2D C22D 4.8(7) . . . . ?
C17D C18D O2D C22D -170.6(4) . . . . ?
C23D C22D O2D C18D 171.7(5) . . . . ?
