#------------------------------------------------------------------------------
#$Date: 2021-05-05 06:44:43 +0300 (Wed, 05 May 2021) $
#$Revision: 264850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/27/7242747.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_7242747
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_formula_moiety         'C51 H49 N3 O2'
_chemical_formula_sum            'C51 H49 N3 O2'
_chemical_formula_weight         735.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   mixed
_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                 110.2699(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.61054(14)
_cell_length_b                   13.81870(7)
_cell_length_c                   28.98487(19)
_cell_measurement_reflns_used    64645
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.2340
_cell_measurement_theta_min      3.1730
_cell_volume                     8119.70(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            142915
_diffrn_reflns_point_group_measured_fraction_full 0.868
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.063
_diffrn_reflns_theta_min         3.138
_exptl_absorpt_coefficient_mu    0.566
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_description       block
_exptl_crystal_F_000             3136
_exptl_crystal_preparation       'Liquid crystal precursor'
_refine_diff_density_max         1.660
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.203
_refine_ls_abs_structure_details
;
 Flack x determined using 7460 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.69(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1706
_refine_ls_number_reflns         26446
_refine_ls_number_restraints     553
_refine_ls_restrained_S_all      2.086
_refine_ls_R_factor_all          0.1892
_refine_ls_R_factor_gt           0.1861
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4471
_refine_ls_wR_factor_ref         0.4545
_reflns_Friedel_coverage         0.730
_reflns_Friedel_fraction_full    0.739
_reflns_Friedel_fraction_max     0.724
_reflns_number_gt                24423
_reflns_number_total             26446
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cp01125a2.cif
_cod_data_source_block           b45m
_cod_original_cell_volume        8119.69(9)
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               7242747
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, 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 0.39070(10) 0.94690(15) 0.56218(9) 0.0430(11) Uani 1 1 d G U . . .
C2A C 0.36692(11) 1.03541(18) 0.54046(12) 0.0673(19) Uani 1 1 d G U . . .
H2A H 0.322012 1.048826 0.530339 0.081 Uiso 1 1 calc R U . . .
C3A C 0.41025(15) 1.10386(18) 0.53387(15) 0.0571(16) Uani 1 1 d G U . . .
H3A H 0.394339 1.163071 0.519338 0.069 Uiso 1 1 calc R U . . .
C4A C 0.47737(14) 1.0838(2) 0.54900(15) 0.0327(10) Uani 1 1 d G U . . .
C5A C 0.50115(11) 0.9953(2) 0.57072(13) 0.0393(10) Uani 1 1 d G U . . .
H5A H 0.546053 0.981874 0.580842 0.047 Uiso 1 1 calc R U . . .
C6A C 0.45782(11) 0.92684(17) 0.57731(11) 0.0419(11) Uani 1 1 d G U . . .
H6A H 0.473728 0.867629 0.591844 0.050 Uiso 1 1 calc R U . . .
C7A C 0.52442(10) 1.16063(15) 0.54134(8) 0.0361(11) Uani 1 1 d G U . . .
C8A C 0.50543(12) 1.22016(19) 0.50013(8) 0.0463(13) Uani 1 1 d G U . . .
H8A H 0.464648 1.211266 0.475526 0.056 Uiso 1 1 calc R U . . .
C9A C 0.54738(16) 1.2930(2) 0.49570(10) 0.0460(13) Uani 1 1 d G U . . .
H9A H 0.534672 1.332826 0.468130 0.055 Uiso 1 1 calc R U . . .
C10A C 0.60833(15) 1.3063(2) 0.53247(12) 0.0337(10) Uani 1 1 d G U . . .
C11A C 0.62733(11) 1.2468(2) 0.57368(11) 0.0375(11) Uani 1 1 d G U . . .
H11A H 0.668111 1.255655 0.598285 0.045 Uiso 1 1 calc R U . . .
C12A C 0.58538(11) 1.17393(18) 0.57811(8) 0.0324(10) Uani 1 1 d G U . . .
H12A H 0.598088 1.134093 0.605682 0.039 Uiso 1 1 calc R U . . .
C13A C 0.6538(2) 1.3946(3) 0.53369(14) 0.0336(10) Uani 1 1 d . U . . .
C14A C 0.6983(2) 1.5161(3) 0.49678(17) 0.0358(10) Uani 1 1 d . U . . .
H14A H 0.698253 1.535850 0.465013 0.054 Uiso 1 1 calc R U . . .
H14B H 0.680697 1.567171 0.510992 0.054 Uiso 1 1 calc R U . . .
H14C H 0.742661 1.502133 0.517741 0.054 Uiso 1 1 calc R U . . .
C15A C 0.63740(9) 1.37755(13) 0.44616(6) 0.0264(8) Uani 1 1 d G U . . .
C16A C 0.58847(11) 1.41218(15) 0.40427(7) 0.0316(10) Uani 1 1 d G U . . .
C17A C 0.57172(13) 1.36062(19) 0.36047(6) 0.0341(10) Uani 1 1 d G U . . .
H17A H 0.538978 1.383786 0.332435 0.041 Uiso 1 1 calc R U . . .
C18A C 0.60390(15) 1.27443(18) 0.35856(7) 0.0242(8) Uani 1 1 d G U . . .
C19A C 0.65284(15) 1.23980(16) 0.40046(8) 0.0301(10) Uani 1 1 d G U . . .
H19A H 0.674372 1.182129 0.399181 0.036 Uiso 1 1 calc R U . . .
C20A C 0.66959(11) 1.29136(15) 0.44426(7) 0.0275(9) Uani 1 1 d G U . . .
H20A H 0.702326 1.268190 0.472287 0.033 Uiso 1 1 calc R U . . .
C21A C 0.5539(3) 1.5022(3) 0.40903(17) 0.0461(13) Uani 1 1 d . U . . .
H21A H 0.572740 1.526561 0.441977 0.069 Uiso 1 1 calc R U . . .
H21B H 0.558670 1.549728 0.386319 0.069 Uiso 1 1 calc R U . . .
H21C H 0.507959 1.488695 0.401866 0.069 Uiso 1 1 calc R U . . .
C22A C 0.6161(2) 1.1393(3) 0.31090(13) 0.0283(9) Uani 1 1 d . U . . .
H22A H 0.610049 1.092433 0.333907 0.034 Uiso 1 1 calc R U . . .
H22B H 0.662879 1.152823 0.320463 0.034 Uiso 1 1 calc R U . . .
C23A C 0.5919(3) 1.0965(3) 0.25987(15) 0.0411(12) Uani 1 1 d . U . . .
H23A H 0.544912 1.083563 0.249737 0.049 Uiso 1 1 calc R U . . .
H23B H 0.599187 1.141851 0.236740 0.049 Uiso 1 1 calc R U . . .
C24A C 0.6285(2) 1.0043(3) 0.26010(15) 0.0416(12) Uani 1 1 d . U . . .
H24A H 0.617219 0.957111 0.280678 0.050 Uiso 1 1 calc R U . . .
H24B H 0.675516 1.016458 0.274125 0.050 Uiso 1 1 calc R U . . .
C25A C 0.6117(3) 0.9623(4) 0.20733(19) 0.0585(17) Uani 1 1 d . U . . .
H25A H 0.565530 0.943832 0.194024 0.070 Uiso 1 1 calc R U . . .
H25B H 0.619989 1.010216 0.185743 0.070 Uiso 1 1 calc R U . . .
C26A C 0.6561(5) 0.8729(4) 0.2114(2) 0.100(3) Uani 1 1 d . U . . .
H26A H 0.639370 0.819137 0.225183 0.120 Uiso 1 1 calc R U . . .
H26B H 0.700440 0.887202 0.233427 0.120 Uiso 1 1 calc R U . . .
C27A C 0.6582(4) 0.8428(5) 0.1584(2) 0.079(2) Uani 1 1 d . U . . .
H27A H 0.615636 0.815998 0.138989 0.095 Uiso 1 1 calc R U . . .
H27B H 0.664937 0.900694 0.141850 0.095 Uiso 1 1 calc R U . . .
C28A C 0.7130(2) 0.76765(19) 0.16011(17) 0.095(3) Uani 1 1 d D U . . .
H28A H 0.716946 0.761457 0.127897 0.114 Uiso 1 1 calc R U . . .
H28B H 0.755269 0.788400 0.183275 0.114 Uiso 1 1 calc R U . . .
C29A C 0.69299(13) 0.67154(16) 0.17614(18) 0.136(5) Uani 1 1 d D U . . .
H29A H 0.650872 0.650818 0.152831 0.163 Uiso 1 1 calc R U . . .
H29B H 0.688639 0.678138 0.208197 0.163 Uiso 1 1 calc R U . . .
C30A C 0.74606(15) 0.5976(3) 0.1784(4) 0.209(9) Uiso 1 1 d D . . . .
H30A H 0.773167 0.594273 0.212962 0.250 Uiso 1 1 calc R U . . .
H30B H 0.722828 0.536275 0.170935 0.250 Uiso 1 1 calc R U . . .
C31A C 0.7913(4) 0.5941(6) 0.1533(3) 0.087(2) Uani 1 1 d . U . . .
H31A H 0.816359 0.653882 0.160569 0.105 Uiso 1 1 calc R U . . .
H31B H 0.765826 0.594916 0.118395 0.105 Uiso 1 1 calc R U . . .
C32A C 0.84114(14) 0.5110(2) 0.16213(12) 0.080(2) Uani 1 1 d G U . . .
C33A C 0.81886(15) 0.4160(2) 0.15412(17) 0.0768(19) Uani 1 1 d G U . . .
H33A H 0.773876 0.402933 0.143544 0.092 Uiso 1 1 calc R U . . .
C34A C 0.8638(2) 0.3404(2) 0.1619(2) 0.0756(19) Uani 1 1 d G U . . .
H34A H 0.848901 0.276861 0.156553 0.091 Uiso 1 1 calc R U . . .
C35A C 0.93104(19) 0.3599(2) 0.1777(2) 0.0668(16) Uani 1 1 d G U . . .
C36A C 0.95332(14) 0.4549(3) 0.18573(18) 0.0501(13) Uani 1 1 d G U . . .
H36A H 0.998306 0.467947 0.196301 0.060 Uiso 1 1 calc R U . . .
C37A C 0.90837(14) 0.5305(2) 0.17793(15) 0.0608(16) Uani 1 1 d G U . . .
H37A H 0.923283 0.594021 0.183292 0.073 Uiso 1 1 calc R U . . .
C38A C 0.98194(12) 0.27585(16) 0.18847(10) 0.0611(15) Uani 1 1 d G U . . .
C39A C 0.96755(14) 0.18575(18) 0.20354(13) 0.0563(13) Uani 1 1 d G U . . .
H39A H 0.928413 0.176449 0.209577 0.068 Uiso 1 1 calc R U . . .
C40A C 1.01164(18) 0.10954(17) 0.20959(16) 0.0542(12) Uani 1 1 d G U . . .
H40A H 1.002010 0.049250 0.219670 0.065 Uiso 1 1 calc R U . . .
C41A C 1.07013(16) 0.1234(2) 0.20056(17) 0.0460(11) Uani 1 1 d G U . . .
C42A C 1.08453(15) 0.2135(2) 0.18549(16) 0.0465(11) Uani 1 1 d G U . . .
H42A H 1.123666 0.222829 0.179457 0.056 Uiso 1 1 calc R U . . .
C43A C 1.04044(14) 0.28974(18) 0.17945(13) 0.0602(13) Uani 1 1 d G U . . .
H43A H 1.050070 0.350030 0.169364 0.072 Uiso 1 1 calc R U . . .
C44A C 1.11716(10) 0.04165(15) 0.20473(8) 0.0337(9) Uani 1 1 d G U . . .
C45A C 1.12030(14) -0.03683(18) 0.23546(9) 0.0553(12) Uani 1 1 d G U . . .
H45A H 1.094773 -0.037441 0.255527 0.066 Uiso 1 1 calc R U . . .
C46A C 1.16159(17) -0.11439(17) 0.23620(12) 0.0568(14) Uani 1 1 d G U . . .
H46A H 1.163686 -0.166894 0.256760 0.068 Uiso 1 1 calc R U . . .
C47A C 1.19974(16) -0.1135(2) 0.20621(13) 0.0389(11) Uani 1 1 d G U . . .
C48A C 1.19660(14) -0.0350(2) 0.17548(11) 0.0392(11) Uani 1 1 d G U . . .
H48A H 1.222125 -0.034380 0.155415 0.047 Uiso 1 1 calc R U . . .
C49A C 1.15531(13) 0.04257(18) 0.17474(9) 0.0304(9) Uani 1 1 d G U . . .
H49A H 1.153212 0.095074 0.154183 0.037 Uiso 1 1 calc R U . . .
C50A C 0.3453(3) 0.8743(5) 0.5690(3) 0.0621(16) Uani 1 1 d . U . . .
C51A C 1.2396(3) -0.1958(4) 0.20460(17) 0.0438(12) Uani 1 1 d . U . . .
N1A N 0.65681(15) 1.4276(2) 0.49147(11) 0.0255(7) Uani 1 1 d . U . . .
N2A N 0.3107(3) 0.8208(4) 0.5717(3) 0.084(2) Uani 1 1 d . U . . .
N3A N 1.2676(2) -0.2618(3) 0.19880(16) 0.0515(12) Uani 1 1 d . U . . .
O1A O 0.68306(17) 1.4309(2) 0.57229(10) 0.0381(8) Uani 1 1 d . U . . .
O2A O 0.58192(15) 1.2266(2) 0.31373(9) 0.0350(7) Uani 1 1 d . U . . .
C1B C 0.39130(10) 1.44158(14) 0.55500(9) 0.0425(13) Uani 1 1 d G U . . .
C2B C 0.36904(11) 1.53660(16) 0.54697(11) 0.0393(11) Uani 1 1 d G U . . .
H2B H 0.325687 1.551186 0.543647 0.047 Uiso 1 1 calc R U . . .
C3B C 0.41156(14) 1.60981(14) 0.54392(13) 0.0399(11) Uani 1 1 d G U . . .
H3B H 0.396661 1.673379 0.538554 0.048 Uiso 1 1 calc R U . . .
C4B C 0.47635(14) 1.58800(18) 0.54890(14) 0.0314(9) Uani 1 1 d G U . . .
C5B C 0.49861(11) 1.4930(2) 0.55692(14) 0.0428(12) Uani 1 1 d G U . . .
H5B H 0.541962 1.478393 0.560248 0.051 Uiso 1 1 calc R U . . .
C6B C 0.45609(11) 1.41977(16) 0.55997(12) 0.0580(17) Uani 1 1 d G U . . .
H6B H 0.470989 1.356199 0.565340 0.070 Uiso 1 1 calc R U . . .
C7B C 0.52246(10) 1.66810(15) 0.54329(7) 0.0342(10) Uani 1 1 d G U . . .
C8B C 0.49932(12) 1.74025(18) 0.50808(8) 0.0364(10) Uani 1 1 d G U . . .
H8B H 0.455562 1.739789 0.487146 0.044 Uiso 1 1 calc R U . . .
C9B C 0.54159(16) 1.81308(18) 0.50416(11) 0.0476(13) Uani 1 1 d G U . . .
H9B H 0.526107 1.861351 0.480599 0.057 Uiso 1 1 calc R U . . .
C10B C 0.60699(15) 1.8138(2) 0.53545(12) 0.0369(10) Uani 1 1 d G U . . .
C11B C 0.63012(11) 1.7416(2) 0.57066(11) 0.0413(11) Uani 1 1 d G U . . .
H11B H 0.673883 1.742075 0.591598 0.050 Uiso 1 1 calc R U . . .
C12B C 0.58786(11) 1.66878(18) 0.57459(8) 0.0373(11) Uani 1 1 d G U . . .
H12B H 0.603339 1.620513 0.598146 0.045 Uiso 1 1 calc R U . . .
C13B C 0.6534(2) 1.8999(3) 0.53715(15) 0.0379(11) Uani 1 1 d . U . . .
C14B C 0.6945(2) 2.0228(3) 0.49887(16) 0.0328(10) Uani 1 1 d . U . . .
H14D H 0.692595 2.043797 0.466836 0.049 Uiso 1 1 calc R U . . .
H14E H 0.677899 2.073091 0.514271 0.049 Uiso 1 1 calc R U . . .
H14F H 0.739363 2.008650 0.518597 0.049 Uiso 1 1 calc R U . . .
C15B C 0.63345(9) 1.88335(13) 0.44873(6) 0.0244(8) Uani 1 1 d G U . . .
C16B C 0.58382(10) 1.91565(15) 0.40662(7) 0.0293(9) Uani 1 1 d G U . . .
C17B C 0.56861(12) 1.86373(19) 0.36302(6) 0.0311(10) Uani 1 1 d G U . . .
H17B H 0.535412 1.885346 0.334847 0.037 Uiso 1 1 calc R U . . .
C18B C 0.60303(15) 1.77950(18) 0.36153(7) 0.0274(9) Uani 1 1 d G U . . .
C19B C 0.65265(14) 1.74719(16) 0.40364(8) 0.0277(9) Uani 1 1 d G U . . .
H19B H 0.675675 1.690830 0.402639 0.033 Uiso 1 1 calc R U . . .
C20B C 0.66786(10) 1.79911(15) 0.44724(7) 0.0238(8) Uani 1 1 d G U . . .
H20B H 0.701062 1.777494 0.475410 0.029 Uiso 1 1 calc R U . . .
C21B C 0.5479(3) 2.0038(3) 0.40989(16) 0.0412(12) Uani 1 1 d . U . . .
H21D H 0.515322 2.017550 0.378347 0.062 Uiso 1 1 calc R U . . .
H21E H 0.526609 1.994653 0.433644 0.062 Uiso 1 1 calc R U . . .
H21F H 0.578249 2.056955 0.419806 0.062 Uiso 1 1 calc R U . . .
C22B C 0.6196(2) 1.6464(3) 0.31334(14) 0.0294(9) Uani 1 1 d . U . . .
H22C H 0.616056 1.598155 0.336623 0.035 Uiso 1 1 calc R U . . .
H22D H 0.665801 1.663550 0.322147 0.035 Uiso 1 1 calc R U . . .
C23B C 0.5956(3) 1.6040(3) 0.26268(16) 0.0400(12) Uani 1 1 d . U . . .
H23C H 0.602500 1.649919 0.239631 0.048 Uiso 1 1 calc R U . . .
H23D H 0.548682 1.590939 0.252742 0.048 Uiso 1 1 calc R U . . .
C24B C 0.6320(2) 1.5115(3) 0.26162(15) 0.0397(11) Uani 1 1 d . U . . .
H24C H 0.622967 1.464787 0.283479 0.048 Uiso 1 1 calc R U . . .
H24D H 0.679017 1.524253 0.273766 0.048 Uiso 1 1 calc R U . . .
C25B C 0.6123(3) 1.4678(3) 0.20985(16) 0.0436(12) Uani 1 1 d . U . . .
H25C H 0.619740 1.514452 0.187317 0.052 Uiso 1 1 calc R U . . .
H25D H 0.565882 1.450801 0.198036 0.052 Uiso 1 1 calc R U . . .
C26B C 0.6547(5) 1.3765(5) 0.2125(2) 0.096(3) Uani 1 1 d . U . . .
H26C H 0.700259 1.391437 0.231492 0.115 Uiso 1 1 calc R U . . .
H26D H 0.640305 1.326057 0.229765 0.115 Uiso 1 1 calc R U . . .
C27B C 0.6511(4) 1.3372(4) 0.1616(2) 0.0592(17) Uani 1 1 d . U . . .
H27P H 0.657085 1.390974 0.141992 0.071 Uiso 1 1 calc R U . . .
H27Q H 0.607275 1.311246 0.145091 0.071 Uiso 1 1 calc R U . . .
C28B C 0.7027(4) 1.2573(5) 0.1628(3) 0.0677(18) Uani 1 1 d . U . . .
H28M H 0.681415 1.214062 0.135578 0.081 Uiso 1 1 calc R U . A 1
H28N H 0.737993 1.289224 0.155286 0.081 Uiso 1 1 calc R U . A 1
C29E C 0.7342(8) 1.1959(11) 0.2055(6) 0.079(4) Uiso 0.5 1 d . . P B 1
H29R H 0.702766 1.176211 0.220809 0.094 Uiso 0.5 1 calc R U P B 1
H29S H 0.770465 1.229638 0.229651 0.094 Uiso 0.5 1 calc R U P B 1
C30E C 0.7592(14) 1.1084(19) 0.1847(11) 0.134(9) Uiso 0.5 1 d . . P B 1
H30V H 0.777002 1.125646 0.159389 0.160 Uiso 0.5 1 calc R U P B 1
H30W H 0.726336 1.057804 0.173125 0.160 Uiso 0.5 1 calc R U P B 1
C31E C 0.8207(11) 1.0806(15) 0.2415(8) 0.106(6) Uiso 0.5 1 d . . P B 1
H31V H 0.796087 1.054300 0.260942 0.127 Uiso 0.5 1 d R U P B 1
H31W H 0.851721 1.130365 0.258825 0.127 Uiso 0.5 1 d R U P B 1
C29F C 0.6861(6) 1.1536(8) 0.1770(5) 0.056(3) Uiso 0.5 1 d . . P B 2
H29C H 0.685613 1.156102 0.210287 0.068 Uiso 0.5 1 calc R U P B 2
H29D H 0.641844 1.137225 0.155546 0.068 Uiso 0.5 1 calc R U P B 2
C30F C 0.7310(8) 1.0735(11) 0.1744(6) 0.074(4) Uiso 0.5 1 d . . P B 2
H30C H 0.708571 1.012958 0.174894 0.089 Uiso 0.5 1 calc R U P B 2
H30D H 0.736590 1.077631 0.142621 0.089 Uiso 0.5 1 calc R U P B 2
C31F C 0.7920(6) 1.0681(9) 0.2092(4) 0.054(3) Uiso 0.5 1 d . . P B 2
H31C H 0.783779 1.062384 0.239977 0.065 Uiso 0.5 1 calc R U P B 2
H31D H 0.810556 1.132110 0.209649 0.065 Uiso 0.5 1 calc R U P B 2
C32B C 0.85135(16) 0.9972(2) 0.21529(14) 0.116(2) Uani 1 1 d G U . . .
C33B C 0.8459(2) 0.9485(3) 0.17208(14) 0.1014(19) Uani 1 1 d G U . B .
H33B H 0.811551 0.963245 0.143109 0.122 Uiso 1 1 calc R U . . .
C34B C 0.8916(2) 0.8778(3) 0.17217(17) 0.0790(19) Uani 1 1 d G U . B .
H34B H 0.887963 0.845208 0.143261 0.095 Uiso 1 1 calc R U . . .
C35B C 0.9429(2) 0.8557(3) 0.2155(2) 0.0724(15) Uani 1 1 d G U . B .
C36B C 0.94841(19) 0.9044(3) 0.25868(17) 0.0879(15) Uani 1 1 d G U . B .
H36B H 0.982719 0.889685 0.287646 0.106 Uiso 1 1 calc R U . . .
C37B C 0.90263(19) 0.9751(3) 0.25859(14) 0.1020(16) Uani 1 1 d G U . B .
H37B H 0.906308 1.007723 0.287495 0.122 Uiso 1 1 calc R U . . .
C38B C 0.99663(12) 0.77921(16) 0.21792(9) 0.0613(12) Uani 1 1 d G U . . .
C39B C 1.00798(15) 0.75736(19) 0.17472(9) 0.0507(13) Uani 1 1 d G U . B .
H39B H 0.985595 0.790925 0.145953 0.061 Uiso 1 1 calc R U . . .
C40B C 1.05280(18) 0.6854(2) 0.17451(11) 0.0422(11) Uani 1 1 d G U . B .
H40B H 1.060392 0.670736 0.145609 0.051 Uiso 1 1 calc R U . . .
C41B C 1.08626(16) 0.6352(2) 0.21751(14) 0.0401(11) Uani 1 1 d G U . B .
C42B C 1.07490(16) 0.6570(2) 0.26071(11) 0.0565(13) Uani 1 1 d G U . B .
H42B H 1.097292 0.623461 0.289476 0.068 Uiso 1 1 calc R U . . .
C43B C 1.03009(15) 0.7290(2) 0.26092(9) 0.0589(12) Uani 1 1 d G U . B .
H43B H 1.022498 0.743651 0.289821 0.071 Uiso 1 1 calc R U . . .
C44B C 1.13206(10) 0.55388(14) 0.21522(7) 0.0390(10) Uani 1 1 d G U . . .
C45B C 1.15560(13) 0.54952(17) 0.17631(8) 0.0321(9) Uani 1 1 d G U . B .
H45B H 1.144603 0.597828 0.152491 0.039 Uiso 1 1 calc R U . . .
C46B C 1.19558(15) 0.4730(2) 0.17299(10) 0.0339(10) Uani 1 1 d G U . B .
H46B H 1.211325 0.470060 0.146956 0.041 Uiso 1 1 calc R U . . .
C47B C 1.21201(15) 0.40078(18) 0.20859(12) 0.0332(10) Uani 1 1 d G U . B .
C48B C 1.18847(15) 0.40513(16) 0.24750(10) 0.0440(11) Uani 1 1 d G U . B .
H48B H 1.199472 0.356830 0.271319 0.053 Uiso 1 1 calc R U . . .
C49B C 1.14850(14) 0.48168(17) 0.25082(8) 0.0476(12) Uani 1 1 d G U . B .
H49B H 1.132751 0.484598 0.276856 0.057 Uiso 1 1 calc R U . . .
C50B C 0.3467(3) 1.3635(4) 0.5553(3) 0.073(2) Uani 1 1 d . U . . .
C51B C 1.2499(2) 0.3180(3) 0.20303(17) 0.0382(11) Uani 1 1 d . U . . .
N1B N 0.65377(16) 1.9347(2) 0.49409(12) 0.0286(8) Uani 1 1 d . U . . .
N2B N 0.3124(3) 1.3044(4) 0.5536(4) 0.098(3) Uani 1 1 d . U . . .
NBB N 1.2739(2) 0.2510(3) 0.19559(14) 0.0430(11) Uani 1 1 d . U . . .
O1B O 0.68676(18) 1.9308(2) 0.57544(11) 0.0458(9) Uani 1 1 d . U . . .
O2B O 0.58238(15) 1.7313(2) 0.31674(10) 0.0352(7) Uani 1 1 d . U . . .
C1C C 0.11906(11) 1.19393(15) 0.52057(10) 0.066(2) Uani 1 1 d G U . . .
C2C C 0.05253(11) 1.17207(17) 0.50849(12) 0.072(2) Uani 1 1 d G U . . .
H2C H 0.037052 1.110776 0.496861 0.087 Uiso 1 1 calc R U . . .
C3C C 0.00914(11) 1.2418(2) 0.51380(14) 0.0471(14) Uani 1 1 d G U . . .
H3C H -0.035372 1.227202 0.505718 0.057 Uiso 1 1 calc R U . . .
C4C C 0.03228(14) 1.33344(19) 0.53118(14) 0.0301(9) Uani 1 1 d G U . . .
C5C C 0.09880(14) 1.35531(16) 0.54326(14) 0.0428(12) Uani 1 1 d G U . . .
H5C H 0.114283 1.416604 0.554887 0.051 Uiso 1 1 calc R U . . .
C6C C 0.14220(11) 1.28555(17) 0.53795(12) 0.0440(12) Uani 1 1 d G U . . .
H6C H 0.186707 1.300178 0.546030 0.053 Uiso 1 1 calc R U . . .
C7C C -0.01495(9) 1.40580(13) 0.53796(6) 0.0278(9) Uani 1 1 d G U . . .
C8C C -0.07657(10) 1.41829(16) 0.50188(7) 0.0311(10) Uani 1 1 d G U . . .
H8C H -0.090156 1.377332 0.474755 0.037 Uiso 1 1 calc R U . . .
C9C C -0.11790(10) 1.49200(18) 0.50635(9) 0.0251(9) Uani 1 1 d G U . . .
H9C H -0.159136 1.500362 0.482210 0.030 Uiso 1 1 calc R U . . .
C10C C -0.09760(13) 1.55323(17) 0.54690(10) 0.0255(8) Uani 1 1 d G U . . .
C11C C -0.03598(14) 1.54074(17) 0.58298(9) 0.0395(11) Uani 1 1 d G U . . .
H11C H -0.022396 1.581700 0.610104 0.047 Uiso 1 1 calc R U . . .
C12C C 0.00535(11) 1.46703(17) 0.57851(7) 0.0400(11) Uani 1 1 d G U . . .
H12C H 0.046585 1.458671 0.602650 0.048 Uiso 1 1 calc R U . . .
C13C C -0.14126(19) 1.6371(3) 0.54510(12) 0.0244(8) Uani 1 1 d . U . . .
C14C C -0.1845(3) 1.7649(3) 0.58440(15) 0.0434(12) Uani 1 1 d . U . . .
H14G H -0.181085 1.786193 0.616707 0.065 Uiso 1 1 calc R U . . .
H14H H -0.170000 1.815614 0.567913 0.065 Uiso 1 1 calc R U . . .
H14I H -0.229533 1.748914 0.565967 0.065 Uiso 1 1 calc R U . . .
C15C C -0.12552(10) 1.62448(13) 0.63387(6) 0.0299(9) Uani 1 1 d G U . . .
C16C C -0.07459(11) 1.65829(15) 0.67480(7) 0.0312(10) Uani 1 1 d G U . . .
C17C C -0.05689(13) 1.60765(19) 0.71891(6) 0.0325(10) Uani 1 1 d G U . . .
H17C H -0.022821 1.630277 0.746294 0.039 Uiso 1 1 calc R U . . .
C18C C -0.09012(16) 1.52320(18) 0.72210(7) 0.0303(9) Uani 1 1 d G U . . .
C19C C -0.14104(15) 1.48938(16) 0.68118(9) 0.0246(8) Uani 1 1 d G U . . .
H19C H -0.163275 1.432878 0.683309 0.029 Uiso 1 1 calc R U . . .
C20C C -0.15874(11) 1.54002(15) 0.63706(7) 0.0291(9) Uani 1 1 d G U . . .
H20C H -0.192815 1.517397 0.609678 0.035 Uiso 1 1 calc R U . . .
C21C C -0.0365(2) 1.7508(3) 0.67346(17) 0.0391(11) Uani 1 1 d . U . . .
H21G H -0.003526 1.761666 0.705195 0.059 Uiso 1 1 calc R U . . .
H21H H -0.015574 1.744290 0.649303 0.059 Uiso 1 1 calc R U . . .
H21I H -0.066389 1.804675 0.665046 0.059 Uiso 1 1 calc R U . . .
C22C C -0.1060(3) 1.3894(4) 0.76746(15) 0.0431(12) Uani 1 1 d . U . . .
H22E H -0.101705 1.344748 0.742903 0.052 Uiso 1 1 calc R U . . .
H22F H -0.152410 1.402568 0.760427 0.052 Uiso 1 1 calc R U . . .
C23C C -0.0751(2) 1.3465(3) 0.81888(13) 0.0317(10) Uani 1 1 d . U . . .
H23E H -0.076597 1.393275 0.843410 0.038 Uiso 1 1 calc R U . . .
H23F H -0.029274 1.329994 0.824964 0.038 Uiso 1 1 calc R U . . .
C24C C -0.1146(3) 1.2539(4) 0.82219(19) 0.0577(16) Uani 1 1 d . U . . .
H24E H -0.160990 1.271096 0.811736 0.069 Uiso 1 1 calc R U . . .
H24F H -0.109736 1.207067 0.798769 0.069 Uiso 1 1 calc R U . . .
C25C C -0.0967(3) 1.2056(4) 0.87084(17) 0.0492(13) Uani 1 1 d . U . . .
H25E H -0.103201 1.251017 0.894271 0.059 Uiso 1 1 calc R U . . .
H25F H -0.050154 1.189294 0.881984 0.059 Uiso 1 1 calc R U . . .
C26C C -0.1367(3) 1.1124(5) 0.8708(2) 0.0723(17) Uani 1 1 d . U . . .
H26E H -0.182177 1.134038 0.860888 0.087 Uiso 1 1 calc R U . . .
H26F H -0.133762 1.074667 0.843450 0.087 Uiso 1 1 calc R U . . .
C27C C -0.13100(15) 1.0465(3) 0.9065(3) 0.120(3) Uani 1 1 d D U . . .
H27C H -0.130252 1.076062 0.937069 0.144 Uiso 1 1 calc R U . . .
H27D H -0.092965 1.004749 0.912447 0.144 Uiso 1 1 calc R U . . .
C28C C -0.19569(15) 0.9949(3) 0.87979(11) 0.38(2) Uiso 1 1 d D . . . .
H28C H -0.195565 0.945006 0.903349 0.460 Uiso 1 1 calc R U . . .
H28D H -0.227548 1.042087 0.882420 0.460 Uiso 1 1 calc R U . . .
C29C C -0.23421(14) 0.9456(2) 0.83145(10) 0.107(3) Uiso 1 1 d D . . . .
H29P H -0.253506 0.996864 0.808025 0.129 Uiso 1 1 calc R U . . .
H29Q H -0.201909 0.913713 0.820324 0.129 Uiso 1 1 calc R U . . .
C30C C -0.28880(14) 0.8722(2) 0.82581(9) 0.093(2) Uiso 1 1 d D . . . .
H30P H -0.331366 0.903306 0.811099 0.112 Uiso 1 1 calc R U . . .
H30Q H -0.285627 0.820508 0.804108 0.112 Uiso 1 1 calc R U . . .
C31C C -0.2835(2) 0.8302(4) 0.87550(9) 0.092(2) Uani 1 1 d D U . . .
H31P H -0.289777 0.881315 0.896400 0.110 Uiso 1 1 calc R U . . .
H31Q H -0.239780 0.803303 0.891227 0.110 Uiso 1 1 calc R U . . .
C32C C -0.33834(13) 0.74627(19) 0.86950(11) 0.0615(14) Uani 1 1 d G U . . .
C33C C -0.33527(17) 0.6972(3) 0.91208(10) 0.0714(17) Uani 1 1 d G U . . .
H33C H -0.301624 0.710727 0.941603 0.086 Uiso 1 1 calc R U . . .
C34C C -0.3825(2) 0.6278(3) 0.91055(14) 0.0644(17) Uani 1 1 d G U . . .
H34C H -0.380454 0.594890 0.939045 0.077 Uiso 1 1 calc R U . . .
C35C C -0.43280(18) 0.6075(2) 0.86643(17) 0.0514(11) Uani 1 1 d G U . . .
C36C C -0.43586(16) 0.6566(3) 0.82385(14) 0.0654(15) Uani 1 1 d G U . . .
H36C H -0.469513 0.643017 0.794330 0.078 Uiso 1 1 calc R U . . .
C37C C -0.38863(16) 0.7260(2) 0.82538(10) 0.0687(15) Uani 1 1 d G U . . .
H37C H -0.390682 0.758852 0.796886 0.082 Uiso 1 1 calc R U . . .
C38C C -0.48629(12) 0.53111(16) 0.86409(9) 0.0461(11) Uani 1 1 d G U . . .
C39C C -0.49890(16) 0.5103(2) 0.90692(8) 0.0524(13) Uani 1 1 d G U . . .
H39C H -0.477145 0.544361 0.935644 0.063 Uiso 1 1 calc R U . . .
C40C C -0.54402(19) 0.4385(2) 0.90680(12) 0.0506(12) Uani 1 1 d G U . . .
H40C H -0.552452 0.424574 0.935455 0.061 Uiso 1 1 calc R U . . .
C41C C -0.57653(16) 0.3876(2) 0.86387(14) 0.0387(10) Uani 1 1 d G U . . .
C42C C -0.56392(16) 0.4084(2) 0.82104(11) 0.0564(13) Uani 1 1 d G U . . .
H42C H -0.585674 0.374322 0.792315 0.068 Uiso 1 1 calc R U . . .
C43C C -0.51880(15) 0.4802(2) 0.82116(8) 0.0665(15) Uani 1 1 d G U . . .
H43C H -0.510368 0.494109 0.792503 0.080 Uiso 1 1 calc R U . . .
C44C C -0.62507(9) 0.30436(13) 0.86428(7) 0.0345(9) Uani 1 1 d G U . . .
C45C C -0.65055(12) 0.29879(15) 0.90214(7) 0.0243(8) Uani 1 1 d G U . . .
H45C H -0.641814 0.347737 0.925551 0.029 Uiso 1 1 calc R U . . .
C46C C -0.68909(13) 0.22006(18) 0.90501(9) 0.0207(7) Uani 1 1 d G U . . .
H46C H -0.706138 0.216335 0.930338 0.025 Uiso 1 1 calc R U . . .
C47C C -0.70215(14) 0.14690(16) 0.87001(11) 0.0304(9) Uani 1 1 d G U . . .
C48C C -0.67667(15) 0.15247(16) 0.83215(9) 0.0463(12) Uani 1 1 d G U . . .
H48C H -0.685413 0.103526 0.808737 0.056 Uiso 1 1 calc R U . . .
C49C C -0.63813(12) 0.23120(16) 0.82928(7) 0.0467(11) Uani 1 1 d G U . . .
H49C H -0.621087 0.234927 0.803950 0.056 Uiso 1 1 calc R U . . .
C50C C 0.1646(3) 1.1227(4) 0.5164(4) 0.086(3) Uani 1 1 d . U . . .
C51C C -0.7367(2) 0.0623(3) 0.87759(13) 0.0289(9) Uani 1 1 d . U . . .
N1C N -0.1433(2) 1.6798(2) 0.58835(12) 0.0329(9) Uani 1 1 d . U . . .
N2C N 0.2025(3) 1.0604(5) 0.5159(4) 0.135(3) Uani 1 1 d . U . . .
N3C N -0.76500(18) -0.0055(3) 0.88423(14) 0.0351(9) Uani 1 1 d . U . . .
O1C O -0.17388(16) 1.6777(2) 0.50462(9) 0.0361(7) Uani 1 1 d . U . . .
O2C O -0.07053(16) 1.4787(2) 0.76699(10) 0.0355(8) Uani 1 1 d . U . . .
C1D C 0.11619(11) 0.69396(15) 0.52909(9) 0.0482(13) Uani 1 1 d G U . . .
C2D C 0.13877(12) 0.78875(16) 0.53777(12) 0.0570(16) Uani 1 1 d G U . . .
H2D H 0.182530 0.802923 0.542221 0.068 Uiso 1 1 calc R U . . .
C3D C 0.09594(15) 0.86234(15) 0.53980(15) 0.0533(16) Uani 1 1 d G U . . .
H3D H 0.111050 0.925762 0.545610 0.064 Uiso 1 1 calc R U . . .
C4D C 0.03053(14) 0.84115(18) 0.53315(15) 0.0327(10) Uani 1 1 d G U . . .
C5D C 0.00795(11) 0.7464(2) 0.52446(14) 0.0400(12) Uani 1 1 d G U . . .
H5D H -0.035813 0.732188 0.520014 0.048 Uiso 1 1 calc R U . . .
C6D C 0.05078(11) 0.67277(16) 0.52243(12) 0.0449(13) Uani 1 1 d G U . . .
H6D H 0.035666 0.609348 0.516625 0.054 Uiso 1 1 calc R U . . .
C7D C -0.01608(10) 0.91585(14) 0.53842(7) 0.0327(10) Uani 1 1 d G U . . .
C8D C -0.08030(10) 0.92011(17) 0.50517(7) 0.0378(11) Uani 1 1 d G U . . .
H8D H -0.095276 0.873511 0.480656 0.045 Uiso 1 1 calc R U . . .
C9D C -0.12215(10) 0.99402(19) 0.50855(10) 0.0305(10) Uani 1 1 d G U . . .
H9D H -0.165128 0.996864 0.486304 0.037 Uiso 1 1 calc R U . . .
C10D C -0.09978(13) 1.06366(18) 0.54519(11) 0.0285(9) Uani 1 1 d G U . . .
C11D C -0.03555(14) 1.05941(18) 0.57845(10) 0.0415(12) Uani 1 1 d G U . . .
H11D H -0.020579 1.106006 0.602960 0.050 Uiso 1 1 calc R U . . .
C12D C 0.00630(11) 0.98550(17) 0.57506(8) 0.0449(13) Uani 1 1 d G U . . .
H12D H 0.049274 0.982653 0.597313 0.054 Uiso 1 1 calc R U . . .
C13D C -0.14448(19) 1.1443(3) 0.54400(13) 0.0284(9) Uani 1 1 d . U . . .
C14D C -0.1905(3) 1.2688(3) 0.58428(17) 0.0475(13) Uani 1 1 d . U . . .
H14J H -0.185637 1.289951 0.616898 0.071 Uiso 1 1 calc R U . . .
H14K H -0.179785 1.321042 0.566555 0.071 Uiso 1 1 calc R U . . .
H14L H -0.235213 1.248728 0.567530 0.071 Uiso 1 1 calc R U . . .
C15D C -0.12694(10) 1.12924(14) 0.63258(6) 0.0326(10) Uani 1 1 d G U . . .
C16D C -0.07705(12) 1.16356(16) 0.67400(8) 0.0389(11) Uani 1 1 d G U . . .
C17D C -0.05883(14) 1.1114(2) 0.71768(7) 0.0408(12) Uani 1 1 d G U . . .
H17D H -0.025453 1.134370 0.745396 0.049 Uiso 1 1 calc R U . . .
C18D C -0.09052(17) 1.02493(19) 0.71994(7) 0.0323(10) Uani 1 1 d G U . . .
C19D C -0.14041(16) 0.99061(16) 0.67851(9) 0.0248(8) Uani 1 1 d G U . . .
H19D H -0.161607 0.932752 0.680025 0.030 Uiso 1 1 calc R U . . .
C20D C -0.15862(12) 1.04277(15) 0.63483(8) 0.0304(10) Uani 1 1 d G U . . .
H20D H -0.192004 1.019803 0.607117 0.036 Uiso 1 1 calc R U . . .
C21D C -0.0397(3) 1.2577(3) 0.6740(2) 0.0486(14) Uani 1 1 d . U . . .
H21J H -0.056627 1.286937 0.641987 0.073 Uiso 1 1 calc R U . . .
H21K H -0.045487 1.301384 0.697941 0.073 Uiso 1 1 calc R U . . .
H21L H 0.006359 1.243925 0.682008 0.073 Uiso 1 1 calc R U . . .
C22D C -0.1039(2) 0.8879(3) 0.76419(13) 0.0361(11) Uani 1 1 d . U . . .
H22G H -0.096860 0.844555 0.740173 0.043 Uiso 1 1 calc R U . . .
H22H H -0.150984 0.898138 0.755640 0.043 Uiso 1 1 calc R U . . .
C23D C -0.0747(2) 0.8447(3) 0.81595(13) 0.0307(9) Uani 1 1 d . U . . .
H23G H -0.079867 0.889782 0.839996 0.037 Uiso 1 1 calc R U . . .
H23H H -0.027937 0.832330 0.823812 0.037 Uiso 1 1 calc R U . . .
C24D C -0.1112(3) 0.7488(4) 0.81740(16) 0.0438(13) Uani 1 1 d . U . . .
H24G H -0.158264 0.761596 0.804238 0.053 Uiso 1 1 calc R U . . .
H24H H -0.101486 0.703219 0.795413 0.053 Uiso 1 1 calc R U . . .
C25D C -0.0962(2) 0.7008(4) 0.86623(16) 0.0446(12) Uani 1 1 d . U . . .
H25G H -0.103324 0.746907 0.889126 0.054 Uiso 1 1 calc R U . . .
H25H H -0.049922 0.682804 0.878594 0.054 Uiso 1 1 calc R U . . .
C26D C -0.1370(3) 0.6126(4) 0.8647(2) 0.0547(15) Uani 1 1 d . U . . .
H26G H -0.182695 0.633215 0.854000 0.066 Uiso 1 1 calc R U . . .
H26H H -0.132566 0.570802 0.839128 0.066 Uiso 1 1 calc R U . . .
C27D C -0.1252(3) 0.5537(5) 0.9081(2) 0.0699(16) Uani 1 1 d . U . . .
H27X H -0.128018 0.595511 0.934224 0.084 Uiso 1 1 calc R U . . .
H27Y H -0.080205 0.530170 0.918115 0.084 Uiso 1 1 calc R U . . .
C28D C -0.1689(4) 0.4692(5) 0.9051(3) 0.0835(19) Uani 1 1 d . U . . .
H28Q H -0.167286 0.426653 0.878892 0.100 Uiso 1 1 calc R U . . .
H28R H -0.152760 0.433252 0.935700 0.100 Uiso 1 1 calc R U . . .
C29D C -0.23724(18) 0.4981(2) 0.8958(3) 0.108(2) Uani 1 1 d D U . . .
H29M H -0.251949 0.540131 0.867224 0.129 Uiso 1 1 calc R U . . .
H29N H -0.239820 0.534082 0.923773 0.129 Uiso 1 1 calc R U . . .
C30D C -0.28222(18) 0.4101(2) 0.8869(3) 0.120(3) Uani 1 1 d D U . . .
H30E H -0.327556 0.432424 0.874122 0.145 Uiso 1 1 calc R U . . .
H30F H -0.274875 0.370893 0.861486 0.145 Uiso 1 1 calc R U . . .
C31D C -0.2747(5) 0.3488(5) 0.9288(4) 0.094(3) Uani 1 1 d . U . . .
H31K H -0.275848 0.389412 0.955801 0.113 Uiso 1 1 calc R U . . .
H31L H -0.231486 0.318943 0.938666 0.113 Uiso 1 1 calc R U . . .
C32D C -0.32636(16) 0.2686(2) 0.92125(14) 0.0795(19) Uani 1 1 d G U . . .
C33D C -0.39374(17) 0.2871(2) 0.90472(17) 0.0597(14) Uani 1 1 d G U . . .
H33D H -0.409036 0.350396 0.898555 0.072 Uiso 1 1 calc R U . . .
C34D C -0.43824(17) 0.2111(3) 0.8974(2) 0.0558(14) Uani 1 1 d G U . . .
H34D H -0.483325 0.223532 0.886354 0.067 Uiso 1 1 calc R U . . .
C35D C -0.4154(2) 0.1165(3) 0.9066(3) 0.140(3) Uani 1 1 d G U . . .
C36D C -0.3480(2) 0.0980(2) 0.9232(3) 0.105(3) Uani 1 1 d G U . . .
H36D H -0.332701 0.034694 0.929329 0.126 Uiso 1 1 calc R U . . .
C37D C -0.30349(18) 0.1740(3) 0.9305(2) 0.124(3) Uani 1 1 d G U . . .
H37D H -0.258411 0.161556 0.941531 0.149 Uiso 1 1 calc R U . . .
C38D C -0.46774(14) 0.03185(19) 0.89492(12) 0.095(2) Uani 1 1 d G U . . .
C39D C -0.52688(16) 0.0461(2) 0.90295(15) 0.0605(15) Uani 1 1 d G U . . .
H39D H -0.536904 0.106619 0.912517 0.073 Uiso 1 1 calc R U . . .
C40D C -0.57103(16) -0.0301(2) 0.89667(18) 0.0518(13) Uani 1 1 d G U . . .
H40D H -0.610599 -0.020566 0.902042 0.062 Uiso 1 1 calc R U . . .
C41D C -0.55605(19) -0.1206(2) 0.8824(2) 0.0540(12) Uani 1 1 d G U . . .
C42D C -0.4969(2) -0.1348(2) 0.8743(2) 0.0916(17) Uani 1 1 d G U . . .
H42D H -0.486891 -0.195331 0.864774 0.110 Uiso 1 1 calc R U . . .
C43D C -0.45276(16) -0.0586(2) 0.88062(16) 0.0958(17) Uani 1 1 d G U . . .
H43D H -0.413196 -0.068147 0.875249 0.115 Uiso 1 1 calc R U . . .
C44D C -0.60721(10) -0.20421(14) 0.87534(7) 0.0571(11) Uani 1 1 d G U . . .
C45D C -0.64632(12) -0.20482(15) 0.90463(8) 0.0292(9) Uani 1 1 d G U . . .
H45D H -0.645192 -0.152656 0.925181 0.035 Uiso 1 1 calc R U . . .
C46D C -0.68710(13) -0.28339(18) 0.90321(10) 0.0228(8) Uani 1 1 d G U . . .
H46D H -0.713264 -0.283791 0.922808 0.027 Uiso 1 1 calc R U . . .
C47D C -0.68878(14) -0.36135(16) 0.87250(12) 0.0360(10) Uani 1 1 d G U . . .
C48D C -0.64968(15) -0.36074(16) 0.84320(11) 0.0495(11) Uani 1 1 d G U . . .
H48D H -0.650807 -0.412905 0.822653 0.059 Uiso 1 1 calc R U . . .
C49D C -0.60890(13) -0.28218(17) 0.84462(9) 0.0586(12) Uani 1 1 d G U . . .
H49D H -0.582735 -0.281771 0.825026 0.070 Uiso 1 1 calc R U . . .
C50D C 0.1596(3) 0.6146(4) 0.5287(3) 0.0569(16) Uani 1 1 d . U . . .
C51D C -0.7277(2) -0.4453(3) 0.87702(13) 0.0317(10) Uani 1 1 d . U . . .
N1D N -0.1453(2) 1.1860(2) 0.58718(13) 0.0372(10) Uani 1 1 d . U . . .
N2D N 0.1942(3) 0.5479(4) 0.5288(3) 0.0749(18) Uani 1 1 d . U . . .
N3D N -0.7589(2) -0.5108(3) 0.88159(15) 0.0432(11) Uani 1 1 d . U . . .
O1D O -0.17866(17) 1.1823(2) 0.50349(10) 0.0413(8) Uani 1 1 d . U . . .
O2D O -0.07078(16) 0.9792(2) 0.76479(10) 0.0351(8) 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 C50A 120.3(3) . . ?
C6A C1A C50A 119.7(3) . . ?
C1A C2A C3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A C7A 119.11(19) . . ?
C5A C4A C7A 120.89(19) . . ?
C6A C5A C4A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C8A C7A C12A 120.0 . . ?
C8A C7A C4A 121.28(18) . . ?
C12A C7A C4A 118.60(18) . . ?
C7A C8A C9A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A C13A 116.6(2) . . ?
C9A C10A C13A 122.9(2) . . ?
C10A C11A C12A 120.0 . . ?
C11A C12A C7A 120.0 . . ?
O1A C13A N1A 122.9(4) . . ?
O1A C13A C10A 118.5(4) . . ?
N1A C13A C10A 118.6(3) . . ?
C16A C15A C20A 120.0 . . ?
C16A C15A N1A 122.30(16) . . ?
C20A C15A N1A 117.69(16) . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A C21A 122.4(2) . . ?
C15A C16A C21A 117.6(2) . . ?
C16A C17A C18A 120.0 . . ?
O2A C18A C17A 115.6(2) . . ?
O2A C18A C19A 124.4(2) . . ?
C17A C18A C19A 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C19A C20A C15A 120.0 . . ?
O2A C22A C23A 112.1(3) . . ?
C24A C23A C22A 109.0(3) . . ?
C23A C24A C25A 111.7(4) . . ?
C26A C25A C24A 107.2(4) . . ?
C25A C26A C27A 110.9(5) . . ?
C28A C27A C26A 114.4(5) . . ?
C29A C28A C27A 107.2(4) . . ?
C28A C29A C30A 108.1(3) . . ?
C31A C30A C29A 130.4(7) . . ?
C30A C31A C32A 120.8(7) . . ?
C33A C32A C37A 120.0 . . ?
C33A C32A C31A 119.8(4) . . ?
C37A C32A C31A 120.2(4) . . ?
C32A C33A C34A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A C38A 119.5(2) . . ?
C34A C35A C38A 120.5(2) . . ?
C37A C36A C35A 120.0 . . ?
C36A C37A C32A 120.0 . . ?
C39A C38A C43A 120.0 . . ?
C39A C38A C35A 120.8(2) . . ?
C43A C38A C35A 119.0(2) . . ?
C40A C39A C38A 120.0 . . ?
C39A C40A C41A 120.0 . . ?
C42A C41A C40A 120.0 . . ?
C42A C41A C44A 118.8(2) . . ?
C40A C41A C44A 121.1(2) . . ?
C41A C42A C43A 120.0 . . ?
C42A C43A C38A 120.0 . . ?
C45A C44A C49A 120.0 . . ?
C45A C44A C41A 121.46(19) . . ?
C49A C44A C41A 118.4(2) . . ?
C44A C45A C46A 120.0 . . ?
C47A C46A C45A 120.0 . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A C51A 119.6(3) . . ?
C46A C47A C51A 120.3(3) . . ?
C47A C48A C49A 120.0 . . ?
C48A C49A C44A 120.0 . . ?
N2A C50A C1A 176.6(8) . . ?
N3A C51A C47A 173.6(5) . . ?
C13A N1A C15A 126.5(3) . . ?
C13A N1A C14A 113.9(3) . . ?
C15A N1A C14A 118.1(3) . . ?
C18A O2A C22A 116.1(2) . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B C50B 120.8(3) . . ?
C6B C1B C50B 119.1(3) . . ?
C1B C2B C3B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B C7B 119.94(18) . . ?
C3B C4B C7B 120.01(18) . . ?
C6B C5B C4B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C8B C7B C12B 120.0 . . ?
C8B C7B C4B 120.88(17) . . ?
C12B C7B C4B 119.11(17) . . ?
C7B C8B C9B 120.0 . . ?
C10B C9B C8B 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C11B C10B C13B 117.7(2) . . ?
C9B C10B C13B 121.8(2) . . ?
C12B C11B C10B 120.0 . . ?
C11B C12B C7B 120.0 . . ?
O1B C13B N1B 123.4(4) . . ?
O1B C13B C10B 119.2(4) . . ?
N1B C13B C10B 117.4(3) . . ?
C16B C15B C20B 120.0 . . ?
C16B C15B N1B 123.26(17) . . ?
C20B C15B N1B 116.69(17) . . ?
C15B C16B C17B 120.0 . . ?
C15B C16B C21B 118.37(19) . . ?
C17B C16B C21B 121.62(19) . . ?
C18B C17B C16B 120.0 . . ?
O2B C18B C17B 115.4(2) . . ?
O2B C18B C19B 124.6(2) . . ?
C17B C18B C19B 120.0 . . ?
C18B C19B C20B 120.0 . . ?
C19B C20B C15B 120.0 . . ?
O2B C22B C23B 111.9(3) . . ?
C22B C23B C24B 110.2(3) . . ?
C23B C24B C25B 112.6(4) . . ?
C24B C25B C26B 108.3(4) . . ?
C27B C26B C25B 113.9(5) . . ?
C26B C27B C28B 115.2(5) . . ?
C29E C28B C27B 123.4(9) . . ?
C27B C28B C29F 115.3(7) . . ?
C28B C29E C30E 104.5(15) . . ?
C29E C30E C31E 93.5(18) . . ?
C32B C31E C30E 90.9(15) . . ?
C30F C29F C28B 117.0(11) . . ?
C31F C30F C29F 119.0(13) . . ?
C30F C31F C32B 131.4(11) . . ?
C33B C32B C37B 120.0 . . ?
C33B C32B C31F 112.9(5) . . ?
C37B C32B C31F 126.9(5) . . ?
C33B C32B C31E 146.6(7) . . ?
C37B C32B C31E 93.4(7) . . ?
C32B C33B C34B 120.0 . . ?
C33B C34B C35B 120.0 . . ?
C34B C35B C36B 120.0 . . ?
C34B C35B C38B 122.7(3) . . ?
C36B C35B C38B 117.3(3) . . ?
C35B C36B C37B 120.0 . . ?
C36B C37B C32B 120.0 . . ?
C39B C38B C43B 120.0 . . ?
C39B C38B C35B 118.0(2) . . ?
C43B C38B C35B 121.9(2) . . ?
C40B C39B C38B 120.0 . . ?
C39B C40B C41B 120.0 . . ?
C42B C41B C40B 120.0 . . ?
C42B C41B C44B 121.5(2) . . ?
C40B C41B C44B 118.4(2) . . ?
C41B C42B C43B 120.0 . . ?
C42B C43B C38B 120.0 . . ?
C45B C44B C49B 120.0 . . ?
C45B C44B C41B 119.76(18) . . ?
C49B C44B C41B 120.20(18) . . ?
C44B C45B C46B 120.0 . . ?
C45B C46B C47B 120.0 . . ?
C48B C47B C46B 120.0 . . ?
C48B C47B C51B 120.3(3) . . ?
C46B C47B C51B 119.6(3) . . ?
C47B C48B C49B 120.0 . . ?
C48B C49B C44B 120.0 . . ?
N2B C50B C1B 177.3(10) . . ?
NBB C51B C47B 173.6(5) . . ?
C13B N1B C15B 125.6(3) . . ?
C13B N1B C14B 113.8(3) . . ?
C15B N1B C14B 118.7(3) . . ?
C18B O2B C22B 116.6(3) . . ?
C2C C1C C6C 120.0 . . ?
C2C C1C C50C 120.8(3) . . ?
C6C C1C C50C 119.1(3) . . ?
C1C C2C C3C 120.0 . . ?
C4C C3C C2C 120.0 . . ?
C3C C4C C5C 120.0 . . ?
C3C C4C C7C 118.84(18) . . ?
C5C C4C C7C 121.13(18) . . ?
C4C C5C C6C 120.0 . . ?
C5C C6C C1C 120.0 . . ?
C8C C7C C12C 120.0 . . ?
C8C C7C C4C 120.38(17) . . ?
C12C C7C C4C 119.35(17) . . ?
C9C C8C C7C 120.0 . . ?
C8C C9C C10C 120.0 . . ?
C11C C10C C9C 120.0 . . ?
C11C C10C C13C 123.7(2) . . ?
C9C C10C C13C 115.8(2) . . ?
C12C C11C C10C 120.0 . . ?
C11C C12C C7C 120.0 . . ?
O1C C13C N1C 117.5(3) . . ?
O1C C13C C10C 121.3(3) . . ?
N1C C13C C10C 120.9(3) . . ?
C16C C15C C20C 120.0 . . ?
C16C C15C N1C 118.61(18) . . ?
C20C C15C N1C 121.39(18) . . ?
C15C C16C C17C 120.0 . . ?
C15C C16C C21C 122.3(2) . . ?
C17C C16C C21C 117.7(2) . . ?
C18C C17C C16C 120.0 . . ?
O2C C18C C17C 116.4(2) . . ?
O2C C18C C19C 123.6(2) . . ?
C17C C18C C19C 120.0 . . ?
C20C C19C C18C 120.0 . . ?
C19C C20C C15C 120.0 . . ?
O2C C22C C23C 106.6(3) . . ?
C22C C23C C24C 108.3(3) . . ?
C25C C24C C23C 117.3(4) . . ?
C24C C25C C26C 114.2(4) . . ?
C27C C26C C25C 131.0(5) . . ?
C26C C27C C28C 95.8(5) . . ?
C29C C28C C27C 142.4(4) . . ?
C30C C29C C28C 123.7(3) . . ?
C31C C30C C29C 110.6(3) . . ?
C30C C31C C32C 111.0(3) . . ?
C33C C32C C37C 120.0 . . ?
C33C C32C C31C 116.43(18) . . ?
C37C C32C C31C 123.48(18) . . ?
C34C C33C C32C 120.0 . . ?
C33C C34C C35C 120.0 . . ?
C36C C35C C34C 120.0 . . ?
C36C C35C C38C 119.2(3) . . ?
C34C C35C C38C 120.8(3) . . ?
C35C C36C C37C 120.0 . . ?
C36C C37C C32C 120.0 . . ?
C39C C38C C43C 120.0 . . ?
C39C C38C C35C 118.4(2) . . ?
C43C C38C C35C 121.5(2) . . ?
C40C C39C C38C 120.0 . . ?
C39C C40C C41C 120.0 . . ?
C40C C41C C42C 120.0 . . ?
C40C C41C C44C 120.0(2) . . ?
C42C C41C C44C 120.0(2) . . ?
C43C C42C C41C 120.0 . . ?
C42C C43C C38C 120.0 . . ?
C45C C44C C49C 120.0 . . ?
C45C C44C C41C 119.89(17) . . ?
C49C C44C C41C 119.86(17) . . ?
C44C C45C C46C 120.0 . . ?
C47C C46C C45C 120.0 . . ?
C48C C47C C46C 120.0 . . ?
C48C C47C C51C 122.1(2) . . ?
C46C C47C C51C 117.6(2) . . ?
C47C C48C C49C 120.0 . . ?
C48C C49C C44C 120.0 . . ?
N2C C50C C1C 175.3(11) . . ?
N3C C51C C47C 178.9(4) . . ?
C13C N1C C14C 118.5(3) . . ?
C13C N1C C15C 120.7(3) . . ?
C14C N1C C15C 117.2(3) . . ?
C18C O2C C22C 113.6(3) . . ?
C2D C1D C6D 120.0 . . ?
C2D C1D C50D 121.9(3) . . ?
C6D C1D C50D 118.1(3) . . ?
C1D C2D C3D 120.0 . . ?
C4D C3D C2D 120.0 . . ?
C3D C4D C5D 120.0 . . ?
C3D C4D C7D 122.15(18) . . ?
C5D C4D C7D 117.71(18) . . ?
C4D C5D C6D 120.0 . . ?
C5D C6D C1D 120.0 . . ?
C8D C7D C12D 120.0 . . ?
C8D C7D C4D 120.49(17) . . ?
C12D C7D C4D 119.38(17) . . ?
C7D C8D C9D 120.0 . . ?
C10D C9D C8D 120.0 . . ?
C11D C10D C9D 120.0 . . ?
C11D C10D C13D 122.6(2) . . ?
C9D C10D C13D 117.1(2) . . ?
C10D C11D C12D 120.0 . . ?
C11D C12D C7D 120.0 . . ?
O1D C13D N1D 118.8(4) . . ?
O1D C13D C10D 120.3(4) . . ?
N1D C13D C10D 120.6(3) . . ?
C16D C15D C20D 120.0 . . ?
C16D C15D N1D 118.75(18) . . ?
C20D C15D N1D 121.25(18) . . ?
C17D C16D C15D 120.0 . . ?
C17D C16D C21D 117.3(2) . . ?
C15D C16D C21D 122.7(2) . . ?
C18D C17D C16D 120.0 . . ?
O2D C18D C19D 123.7(2) . . ?
O2D C18D C17D 116.3(2) . . ?
C19D C18D C17D 120.0 . . ?
C18D C19D C20D 120.0 . . ?
C19D C20D C15D 120.0 . . ?
O2D C22D C23D 107.0(3) . . ?
C22D C23D C24D 108.5(3) . . ?
C25D C24D C23D 117.3(4) . . ?
C24D C25D C26D 113.6(4) . . ?
C27D C26D C25D 120.6(5) . . ?
C26D C27D C28D 118.3(5) . . ?
C29D C28D C27D 112.1(5) . . ?
C28D C29D C30D 111.0(4) . . ?
C31D C30D C29D 116.6(7) . . ?
C30D C31D C32D 116.1(6) . . ?
C33D C32D C37D 120.0 . . ?
C33D C32D C31D 122.6(4) . . ?
C37D C32D C31D 117.4(4) . . ?
C34D C33D C32D 120.0 . . ?
C33D C34D C35D 120.0 . . ?
C36D C35D C34D 120.0 . . ?
C36D C35D C38D 121.6(3) . . ?
C34D C35D C38D 118.3(3) . . ?
C35D C36D C37D 120.0 . . ?
C36D C37D C32D 120.0 . . ?
C39D C38D C43D 120.0 . . ?
C39D C38D C35D 119.4(2) . . ?
C43D C38D C35D 120.4(2) . . ?
C40D C39D C38D 120.0 . . ?
C39D C40D C41D 120.0 . . ?
C42D C41D C40D 120.0 . . ?
C42D C41D C44D 121.5(2) . . ?
C40D C41D C44D 118.5(2) . . ?
C41D C42D C43D 120.0 . . ?
C42D C43D C38D 120.0 . . ?
C45D C44D C49D 120.0 . . ?
C45D C44D C41D 118.5(2) . . ?
C49D C44D C41D 121.1(2) . . ?
C46D C45D C44D 120.0 . . ?
C45D C46D C47D 120.0 . . ?
C48D C47D C46D 120.0 . . ?
C48D C47D C51D 123.3(2) . . ?
C46D C47D C51D 116.4(2) . . ?
C47D C48D C49D 120.0 . . ?
C48D C49D C44D 120.0 . . ?
N2D C50D C1D 178.2(7) . . ?
N3D C51D C47D 178.3(5) . . ?
C13D N1D C15D 120.4(3) . . ?
C13D N1D C14D 118.9(3) . . ?
C15D N1D C14D 115.5(4) . . ?
C18D O2D C22D 113.5(3) . . ?
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 C50A 1.463(7) . ?
C2A C3A 1.3900 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C4A C7A 1.539(3) . ?
C5A C6A 1.3900 . ?
C7A C8A 1.3900 . ?
C7A C12A 1.3900 . ?
C8A C9A 1.3900 . ?
C9A C10A 1.3900 . ?
C10A C11A 1.3900 . ?
C10A C13A 1.560(5) . ?
C11A C12A 1.3900 . ?
C13A O1A 1.189(5) . ?
C13A N1A 1.328(5) . ?
C14A N1A 1.492(5) . ?
C15A C16A 1.3900 . ?
C15A C20A 1.3900 . ?
C15A N1A 1.413(3) . ?
C16A C17A 1.3900 . ?
C16A C21A 1.482(5) . ?
C17A C18A 1.3900 . ?
C18A O2A 1.387(3) . ?
C18A C19A 1.3900 . ?
C19A C20A 1.3900 . ?
C22A O2A 1.431(5) . ?
C22A C23A 1.509(5) . ?
C23A C24A 1.498(6) . ?
C24A C25A 1.557(6) . ?
C25A C26A 1.544(9) . ?
C26A C27A 1.606(10) . ?
C27A C28A 1.565(8) . ?
C28A C29A 1.519(2) . ?
C29A C30A 1.521(3) . ?
C30A C31A 1.408(12) . ?
C31A C32A 1.534(9) . ?
C32A C33A 1.3900 . ?
C32A C37A 1.3900 . ?
C33A C34A 1.3900 . ?
C34A C35A 1.3900 . ?
C35A C36A 1.3900 . ?
C35A C38A 1.555(3) . ?
C36A C37A 1.3900 . ?
C38A C39A 1.3900 . ?
C38A C43A 1.3900 . ?
C39A C40A 1.3900 . ?
C40A C41A 1.3900 . ?
C41A C42A 1.3900 . ?
C41A C44A 1.496(3) . ?
C42A C43A 1.3900 . ?
C44A C45A 1.3900 . ?
C44A C49A 1.3900 . ?
C45A C46A 1.3900 . ?
C46A C47A 1.3900 . ?
C47A C48A 1.3900 . ?
C47A C51A 1.437(5) . ?
C48A C49A 1.3900 . ?
C50A N2A 1.075(9) . ?
C51A N3A 1.139(7) . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C1B C50B 1.448(7) . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C4B C7B 1.535(3) . ?
C5B C6B 1.3900 . ?
C7B C8B 1.3900 . ?
C7B C12B 1.3900 . ?
C8B C9B 1.3900 . ?
C9B C10B 1.3900 . ?
C10B C11B 1.3900 . ?
C10B C13B 1.547(5) . ?
C11B C12B 1.3900 . ?
C13B O1B 1.174(5) . ?
C13B N1B 1.340(6) . ?
C14B N1B 1.480(5) . ?
C15B C16B 1.3900 . ?
C15B C20B 1.3900 . ?
C15B N1B 1.423(4) . ?
C16B C17B 1.3900 . ?
C16B C21B 1.465(5) . ?
C17B C18B 1.3900 . ?
C18B O2B 1.388(3) . ?
C18B C19B 1.3900 . ?
C19B C20B 1.3900 . ?
C22B O2B 1.446(5) . ?
C22B C23B 1.497(6) . ?
C23B C24B 1.506(6) . ?
C24B C25B 1.535(6) . ?
C25B C26B 1.545(9) . ?
C26B C27B 1.548(9) . ?
C27B C28B 1.561(9) . ?
C28B C29E 1.458(17) . ?
C28B C29F 1.566(14) . ?
C29E C30E 1.53(3) . ?
C30E C31E 1.76(3) . ?
C31E C32B 1.64(2) . ?
C29F C30F 1.49(2) . ?
C30F C31F 1.357(19) . ?
C31F C32B 1.575(13) . ?
C32B C33B 1.3900 . ?
C32B C37B 1.3900 . ?
C33B C34B 1.3900 . ?
C34B C35B 1.3900 . ?
C35B C36B 1.3900 . ?
C35B C38B 1.554(4) . ?
C36B C37B 1.3900 . ?
C38B C39B 1.3900 . ?
C38B C43B 1.3900 . ?
C39B C40B 1.3900 . ?
C40B C41B 1.3900 . ?
C41B C42B 1.3900 . ?
C41B C44B 1.514(3) . ?
C42B C43B 1.3900 . ?
C44B C45B 1.3900 . ?
C44B C49B 1.3900 . ?
C45B C46B 1.3900 . ?
C46B C47B 1.3900 . ?
C47B C48B 1.3900 . ?
C47B C51B 1.447(5) . ?
C48B C49B 1.3900 . ?
C50B N2B 1.093(9) . ?
C51B NBB 1.120(6) . ?
C1C C2C 1.3900 . ?
C1C C6C 1.3900 . ?
C1C C50C 1.427(7) . ?
C2C C3C 1.3900 . ?
C3C C4C 1.3900 . ?
C4C C5C 1.3900 . ?
C4C C7C 1.490(3) . ?
C5C C6C 1.3900 . ?
C7C C8C 1.3900 . ?
C7C C12C 1.3900 . ?
C8C C9C 1.3900 . ?
C9C C10C 1.3900 . ?
C10C C11C 1.3900 . ?
C10C C13C 1.484(4) . ?
C11C C12C 1.3900 . ?
C13C O1C 1.271(4) . ?
C13C N1C 1.400(5) . ?
C14C N1C 1.455(6) . ?
C15C C16C 1.3900 . ?
C15C C20C 1.3900 . ?
C15C N1C 1.457(4) . ?
C16C C17C 1.3900 . ?
C16C C21C 1.529(5) . ?
C17C C18C 1.3900 . ?
C18C O2C 1.367(3) . ?
C18C C19C 1.3900 . ?
C19C C20C 1.3900 . ?
C22C O2C 1.454(6) . ?
C22C C23C 1.526(5) . ?
C23C C24C 1.561(7) . ?
C24C C25C 1.485(7) . ?
C25C C26C 1.553(8) . ?
C26C C27C 1.350(9) . ?
C27C C28C 1.521(2) . ?
C28C C29C 1.521(2) . ?
C29C C30C 1.521(2) . ?
C30C C31C 1.520(2) . ?
C31C C32C 1.624(6) . ?
C32C C33C 1.3900 . ?
C32C C37C 1.3900 . ?
C33C C34C 1.3900 . ?
C34C C35C 1.3900 . ?
C35C C36C 1.3900 . ?
C35C C38C 1.549(4) . ?
C36C C37C 1.3900 . ?
C38C C39C 1.3900 . ?
C38C C43C 1.3900 . ?
C39C C40C 1.3900 . ?
C40C C41C 1.3900 . ?
C41C C42C 1.3900 . ?
C41C C44C 1.559(3) . ?
C42C C43C 1.3900 . ?
C44C C45C 1.3900 . ?
C44C C49C 1.3900 . ?
C45C C46C 1.3900 . ?
C46C C47C 1.3900 . ?
C47C C48C 1.3900 . ?
C47C C51C 1.444(5) . ?
C48C C49C 1.3900 . ?
C50C N2C 1.191(8) . ?
C51C N3C 1.171(6) . ?
C1D C2D 1.3900 . ?
C1D C6D 1.3900 . ?
C1D C50D 1.446(6) . ?
C2D C3D 1.3900 . ?
C3D C4D 1.3900 . ?
C4D C5D 1.3900 . ?
C4D C7D 1.487(3) . ?
C5D C6D 1.3900 . ?
C7D C8D 1.3900 . ?
C7D C12D 1.3900 . ?
C8D C9D 1.3900 . ?
C9D C10D 1.3900 . ?
C10D C11D 1.3900 . ?
C10D C13D 1.468(5) . ?
C11D C12D 1.3900 . ?
C13D O1D 1.264(4) . ?
C13D N1D 1.383(6) . ?
C14D N1D 1.488(6) . ?
C15D C16D 1.3900 . ?
C15D C20D 1.3900 . ?
C15D N1D 1.464(4) . ?
C16D C17D 1.3900 . ?
C16D C21D 1.531(5) . ?
C17D C18D 1.3900 . ?
C18D O2D 1.373(3) . ?
C18D C19D 1.3900 . ?
C19D C20D 1.3900 . ?
C22D O2D 1.448(6) . ?
C22D C23D 1.533(5) . ?
C23D C24D 1.551(7) . ?
C24D C25D 1.493(6) . ?
C25D C26D 1.496(7) . ?
C26D C27D 1.446(8) . ?
C27D C28D 1.485(10) . ?
C28D C29D 1.462(8) . ?
C29D C30D 1.522(2) . ?
C30D C31D 1.443(12) . ?
C31D C32D 1.534(9) . ?
C32D C33D 1.3900 . ?
C32D C37D 1.3900 . ?
C33D C34D 1.3900 . ?
C34D C35D 1.3900 . ?
C35D C36D 1.3900 . ?
C35D C38D 1.581(4) . ?
C36D C37D 1.3900 . ?
C38D C39D 1.3900 . ?
C38D C43D 1.3900 . ?
C39D C40D 1.3900 . ?
C40D C41D 1.3900 . ?
C41D C42D 1.3900 . ?
C41D C44D 1.563(3) . ?
C42D C43D 1.3900 . ?
C44D C45D 1.3900 . ?
C44D C49D 1.3900 . ?
C45D C46D 1.3900 . ?
C46D C47D 1.3900 . ?
C47D C48D 1.3900 . ?
C47D C51D 1.464(5) . ?
C48D C49D 1.3900 . ?
C50D N2D 1.186(8) . ?
C51D N3D 1.163(6) . ?
