#------------------------------------------------------------------------------
#$Date: 2020-10-06 09:16:24 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257259 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/70/7127055.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_7127055
loop_
_publ_author_name
'Picci, Giacomo'
'Kubicki, Maciej'
'Garau, Alessandra'
'Lippolis, Vito'
'Mocci, Rita'
'Porcheddu, Andrea'
'Quesada, Roberto'
'Ricci, Pier Carlo'
'Scorciapino, M. Andrea'
'Caltagirone, Claudia'
_publ_section_title
;
 Simple squaramide receptors for highly efficient anion binding in aqueous
 media and transmembrane transport.
;
_journal_issue                   75
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11066
_journal_page_last               11069
_journal_paper_doi               10.1039/d0cc04090h
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety
;
C24 H16 N2 O2, C16 H36 N, C7 H5 O2
;
_chemical_formula_sum            'C47 H57 N3 O4'
_chemical_formula_weight         727.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2019-07-30 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.8619(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.61410(15)
_cell_length_b                   16.28811(11)
_cell_length_c                   24.27716(18)
_cell_measurement_reflns_used    24399
_cell_measurement_temperature    130(1)
_cell_measurement_theta_max      76.3770
_cell_measurement_theta_min      2.6320
_cell_volume                     8093.03(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2013)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            36488
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         76.618
_diffrn_reflns_theta_min         2.159
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_description       block
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.117
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         16691
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0675P)²+3.6974P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1336
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14866
_reflns_number_total             16691
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04090h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7127055--7127057.cif.'
_cod_original_cell_volume        8093.02(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7127055
_shelx_shelxl_version_number     2014/7
_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.35214(7) 0.52246(9) 0.33428(6) 0.0252(3) Uani 1 1 d . . . . .
O1A O 0.33808(5) 0.51085(7) 0.38077(4) 0.0327(2) Uani 1 1 d . . . . .
C2A C 0.31430(7) 0.53437(10) 0.27737(6) 0.0290(3) Uani 1 1 d . . . . .
O2A O 0.25690(5) 0.53997(10) 0.25910(5) 0.0471(3) Uani 1 1 d . . . . .
C3A C 0.37744(6) 0.53782(8) 0.25440(5) 0.0223(3) Uani 1 1 d . . . . .
N3A N 0.39573(5) 0.54747(7) 0.20389(5) 0.0228(2) Uani 1 1 d . . . . .
H3A H 0.4372 0.5567 0.2010 0.027 Uiso 1 1 calc R U . . .
C30A C 0.35088(6) 0.54346(8) 0.15450(5) 0.0219(3) Uani 1 1 d . . . . .
C31A C 0.30057(6) 0.48806(8) 0.14928(6) 0.0235(3) Uani 1 1 d . . . . .
H31A H 0.2947 0.4524 0.1792 0.028 Uiso 1 1 calc R U . . .
C32A C 0.25749(7) 0.48378(9) 0.09964(6) 0.0274(3) Uani 1 1 d . . . . .
H32A H 0.2221 0.4460 0.0967 0.033 Uiso 1 1 calc R U . . .
C33A C 0.26620(7) 0.53350(9) 0.05587(6) 0.0289(3) Uani 1 1 d . . . . .
H33A H 0.2374 0.5292 0.0224 0.035 Uiso 1 1 calc R U . . .
C34A C 0.31770(7) 0.59145(9) 0.05981(6) 0.0261(3) Uani 1 1 d . . . . .
C35A C 0.32662(8) 0.64532(10) 0.01534(6) 0.0338(3) Uani 1 1 d . . . . .
H35A H 0.2988 0.6407 -0.0187 0.041 Uiso 1 1 calc R U . . .
C36A C 0.37445(9) 0.70360(11) 0.02061(7) 0.0409(4) Uani 1 1 d . . . . .
H36A H 0.3797 0.7392 -0.0095 0.049 Uiso 1 1 calc R U . . .
C37A C 0.41607(9) 0.71084(11) 0.07083(7) 0.0415(4) Uani 1 1 d . . . . .
H37A H 0.4489 0.7521 0.0745 0.050 Uiso 1 1 calc R U . . .
C38A C 0.40986(7) 0.65926(10) 0.11428(6) 0.0321(3) Uani 1 1 d . . . . .
H38A H 0.4388 0.6645 0.1476 0.038 Uiso 1 1 calc R U . . .
C39A C 0.36063(6) 0.59794(8) 0.11016(5) 0.0232(3) Uani 1 1 d . . . . .
C4A C 0.41279(6) 0.53033(8) 0.30773(5) 0.0211(2) Uani 1 1 d . . . . .
N4A N 0.47694(5) 0.52756(7) 0.32533(4) 0.0221(2) Uani 1 1 d . . . . .
H4A H 0.5043 0.5183 0.3008 0.026 Uiso 1 1 calc R U . . .
C40A C 0.50288(6) 0.53880(8) 0.38177(5) 0.0215(3) Uani 1 1 d . . . . .
C41A C 0.47405(7) 0.59199(9) 0.41563(6) 0.0250(3) Uani 1 1 d . . . . .
H41A H 0.4345 0.6190 0.4019 0.030 Uiso 1 1 calc R U . . .
C42A C 0.50267(7) 0.60670(9) 0.47047(6) 0.0284(3) Uani 1 1 d . . . . .
H42A H 0.4822 0.6434 0.4934 0.034 Uiso 1 1 calc R U . . .
C43A C 0.55966(7) 0.56865(9) 0.49101(6) 0.0280(3) Uani 1 1 d . . . . .
H43A H 0.5788 0.5799 0.5278 0.034 Uiso 1 1 calc R U . . .
C44A C 0.59011(7) 0.51261(9) 0.45770(6) 0.0245(3) Uani 1 1 d . . . . .
C45A C 0.64813(7) 0.47074(10) 0.47866(6) 0.0306(3) Uani 1 1 d . . . . .
H45A H 0.6669 0.4802 0.5158 0.037 Uiso 1 1 calc R U . . .
C46A C 0.67740(8) 0.41714(10) 0.44623(7) 0.0356(3) Uani 1 1 d . . . . .
H46A H 0.7165 0.3900 0.4608 0.043 Uiso 1 1 calc R U . . .
C47A C 0.64983(8) 0.40171(10) 0.39111(7) 0.0344(3) Uani 1 1 d . . . . .
H47A H 0.6706 0.3644 0.3688 0.041 Uiso 1 1 calc R U . . .
C48A C 0.59331(7) 0.44029(9) 0.36972(6) 0.0271(3) Uani 1 1 d . . . . .
H48A H 0.5750 0.4290 0.3327 0.033 Uiso 1 1 calc R U . . .
C49A C 0.56182(6) 0.49683(8) 0.40212(5) 0.0221(3) Uani 1 1 d . . . . .
C1B C 0.21490(7) 0.31006(9) 0.24524(6) 0.0262(3) Uani 1 1 d . . . . .
O1B O 0.27247(5) 0.31419(9) 0.26305(5) 0.0407(3) Uani 1 1 d . . . . .
C2B C 0.17644(7) 0.31497(8) 0.18827(6) 0.0234(3) Uani 1 1 d . . . . .
O2B O 0.19005(5) 0.32707(7) 0.14161(4) 0.0291(2) Uani 1 1 d . . . . .
C3B C 0.11652(6) 0.30092(8) 0.21484(5) 0.0210(2) Uani 1 1 d . . . . .
N3B N 0.05240(5) 0.29629(7) 0.19762(5) 0.0226(2) Uani 1 1 d . . . . .
H3B H 0.0248 0.2955 0.2226 0.027 Uiso 1 1 calc R U . . .
C30B C 0.02722(6) 0.29266(8) 0.14051(5) 0.0223(3) Uani 1 1 d . . . . .
C31B C 0.05875(7) 0.24832(9) 0.10353(6) 0.0263(3) Uani 1 1 d . . . . .
H31B H 0.0975 0.2191 0.1162 0.032 Uiso 1 1 calc R U . . .
C32B C 0.03383(8) 0.24597(10) 0.04683(6) 0.0313(3) Uani 1 1 d . . . . .
H32B H 0.0564 0.2160 0.0215 0.038 Uiso 1 1 calc R U . . .
C33B C -0.02239(8) 0.28637(10) 0.02806(6) 0.0331(3) Uani 1 1 d . . . . .
H33B H -0.0386 0.2842 -0.0102 0.040 Uiso 1 1 calc R U . . .
C34B C -0.05676(7) 0.33155(9) 0.06510(6) 0.0275(3) Uani 1 1 d . . . . .
C35B C -0.11500(8) 0.37497(10) 0.04633(6) 0.0347(3) Uani 1 1 d . . . . .
H35B H -0.1320 0.3727 0.0082 0.042 Uiso 1 1 calc R U . . .
C36B C -0.14685(8) 0.41982(10) 0.08213(7) 0.0367(3) Uani 1 1 d . . . . .
H36B H -0.1859 0.4481 0.0689 0.044 Uiso 1 1 calc R U . . .
C37B C -0.12212(8) 0.42442(10) 0.13874(7) 0.0330(3) Uani 1 1 d . . . . .
H37B H -0.1444 0.4562 0.1634 0.040 Uiso 1 1 calc R U . . .
C38B C -0.06614(7) 0.38324(9) 0.15840(6) 0.0267(3) Uani 1 1 d . . . . .
H38B H -0.0501 0.3866 0.1967 0.032 Uiso 1 1 calc R U . . .
C39B C -0.03187(7) 0.33573(8) 0.12247(5) 0.0229(3) Uani 1 1 d . . . . .
C4B C 0.15200(6) 0.29933(8) 0.26827(5) 0.0219(3) Uani 1 1 d . . . . .
N4B N 0.13231(5) 0.29081(7) 0.31831(5) 0.0234(2) Uani 1 1 d . . . . .
H4B H 0.0904 0.2824 0.3200 0.028 Uiso 1 1 calc R U . . .
C40B C 0.17433(6) 0.29441(8) 0.36910(5) 0.0218(3) Uani 1 1 d . . . . .
C41B C 0.22504(7) 0.34944(9) 0.37677(6) 0.0250(3) Uani 1 1 d . . . . .
H41B H 0.2329 0.3857 0.3476 0.030 Uiso 1 1 calc R U . . .
C42B C 0.26555(7) 0.35226(9) 0.42788(6) 0.0295(3) Uani 1 1 d . . . . .
H42B H 0.3007 0.3903 0.4329 0.035 Uiso 1 1 calc R U . . .
C43B C 0.25469(7) 0.30082(10) 0.47018(6) 0.0315(3) Uani 1 1 d . . . . .
H43B H 0.2821 0.3037 0.5045 0.038 Uiso 1 1 calc R U . . .
C44B C 0.20288(7) 0.24308(9) 0.46353(6) 0.0260(3) Uani 1 1 d . . . . .
C45B C 0.19179(7) 0.18758(10) 0.50633(6) 0.0321(3) Uani 1 1 d . . . . .
H45B H 0.2191 0.1896 0.5407 0.039 Uiso 1 1 calc R U . . .
C46B C 0.14258(8) 0.13128(10) 0.49899(6) 0.0341(3) Uani 1 1 d . . . . .
H46B H 0.1358 0.0945 0.5281 0.041 Uiso 1 1 calc R U . . .
C47B C 0.10170(7) 0.12752(10) 0.44819(6) 0.0312(3) Uani 1 1 d . . . . .
H47B H 0.0676 0.0880 0.4433 0.037 Uiso 1 1 calc R U . . .
C48B C 0.11066(7) 0.18032(9) 0.40591(6) 0.0255(3) Uani 1 1 d . . . . .
H48B H 0.0826 0.1772 0.3720 0.031 Uiso 1 1 calc R U . . .
C49B C 0.16145(6) 0.23967(8) 0.41219(5) 0.0222(3) Uani 1 1 d . . . . .
C1C C 0.62876(7) 0.54762(8) 0.17690(6) 0.0239(3) Uani 1 1 d . . . . .
C11C C 0.56774(7) 0.53769(8) 0.20518(6) 0.0237(3) Uani 1 1 d . . . . .
O1C O 0.57292(5) 0.54561(7) 0.25682(4) 0.0338(2) Uani 1 1 d . . . . .
O2C O 0.51552(5) 0.52204(7) 0.17474(4) 0.0324(2) Uani 1 1 d . . . . .
C2C C 0.62840(8) 0.52464(10) 0.12174(6) 0.0325(3) Uani 1 1 d . . . . .
H2C H 0.5904 0.5004 0.1024 0.039 Uiso 1 1 calc R U . . .
C3C C 0.68313(9) 0.53687(11) 0.09474(8) 0.0431(4) Uani 1 1 d . . . . .
H3C H 0.6829 0.5198 0.0573 0.052 Uiso 1 1 calc R U . . .
C4C C 0.73806(8) 0.57386(10) 0.12207(8) 0.0409(4) Uani 1 1 d . . . . .
H4C H 0.7751 0.5836 0.1032 0.049 Uiso 1 1 calc R U . . .
C5C C 0.73908(7) 0.59674(10) 0.17707(8) 0.0369(4) Uani 1 1 d . . . . .
H5C H 0.7769 0.6220 0.1959 0.044 Uiso 1 1 calc R U . . .
C6C C 0.68482(7) 0.58279(9) 0.20476(6) 0.0295(3) Uani 1 1 d . . . . .
H6C H 0.6860 0.5973 0.2428 0.035 Uiso 1 1 calc R U . . .
C1D C 0.89958(6) 0.27158(8) 0.34191(6) 0.0236(3) Uani 1 1 d . . . . .
C11D C 0.95997(6) 0.28342(8) 0.31283(6) 0.0230(3) Uani 1 1 d . . . . .
O1D O 0.95839(5) 0.25711(7) 0.26396(4) 0.0320(2) Uani 1 1 d . . . . .
O2D O 1.00819(5) 0.31813(7) 0.33970(5) 0.0304(2) Uani 1 1 d . . . . .
C2D C 0.89879(7) 0.29954(9) 0.39588(6) 0.0302(3) Uani 1 1 d . . . . .
H2D H 0.9358 0.3272 0.4142 0.036 Uiso 1 1 calc R U . . .
C3D C 0.84410(8) 0.28719(11) 0.42323(7) 0.0379(4) Uani 1 1 d . . . . .
H3D H 0.8437 0.3071 0.4600 0.045 Uiso 1 1 calc R U . . .
C4D C 0.79024(8) 0.24590(10) 0.39712(8) 0.0384(4) Uani 1 1 d . . . . .
H4D H 0.7531 0.2371 0.4160 0.046 Uiso 1 1 calc R U . . .
C5D C 0.79070(7) 0.21760(10) 0.34348(8) 0.0364(3) Uani 1 1 d . . . . .
H5D H 0.7540 0.1888 0.3257 0.044 Uiso 1 1 calc R U . . .
C6D C 0.84468(7) 0.23123(9) 0.31565(6) 0.0294(3) Uani 1 1 d . . . . .
H6D H 0.8443 0.2130 0.2784 0.035 Uiso 1 1 calc R U . . .
N1E N 0.54991(6) 0.78283(7) 0.31375(6) 0.0309(3) Uani 1 1 d . . . . .
C1E C 0.58850(7) 0.70607(9) 0.33192(7) 0.0289(3) Uani 1 1 d . . . . .
H1E1 H 0.5709 0.6836 0.3650 0.035 Uiso 1 1 calc R U . . .
H1E2 H 0.5804 0.6647 0.3020 0.035 Uiso 1 1 calc R U . . .
C2E C 0.66186(7) 0.71599(9) 0.34578(7) 0.0295(3) Uani 1 1 d . . . . .
H2E1 H 0.6717 0.7594 0.3741 0.035 Uiso 1 1 calc R U . . .
H2E2 H 0.6818 0.7317 0.3122 0.035 Uiso 1 1 calc R U . . .
C3E C 0.68940(7) 0.63352(9) 0.36802(6) 0.0297(3) Uani 1 1 d . . . . .
H3E1 H 0.6732 0.6222 0.4041 0.036 Uiso 1 1 calc R U . . .
H3E2 H 0.6729 0.5895 0.3419 0.036 Uiso 1 1 calc R U . . .
C4E C 0.76340(8) 0.63107(11) 0.37581(8) 0.0390(4) Uani 1 1 d . . . . .
H4E1 H 0.7798 0.6423 0.3403 0.059 Uiso 1 1 calc R U . . .
H4E2 H 0.7782 0.5766 0.3891 0.059 Uiso 1 1 calc R U . . .
H4E3 H 0.7801 0.6727 0.4030 0.059 Uiso 1 1 calc R U . . .
C5E C 0.57384(7) 0.82015(9) 0.26229(7) 0.0319(3) Uani 1 1 d . . . . .
H5E1 H 0.5457 0.8677 0.2505 0.038 Uiso 1 1 calc R U . . .
H5E2 H 0.6187 0.8412 0.2726 0.038 Uiso 1 1 calc R U . . .
C6E C 0.57473(8) 0.76309(10) 0.21320(7) 0.0352(3) Uani 1 1 d . . . . .
H6E1 H 0.5329 0.7326 0.2072 0.042 Uiso 1 1 calc R U . . .
H6E2 H 0.6105 0.7227 0.2213 0.042 Uiso 1 1 calc R U . . .
C7E C 0.58459(8) 0.81032(10) 0.16064(7) 0.0374(4) Uani 1 1 d . . . . .
H7E1 H 0.5457 0.8448 0.1495 0.045 Uiso 1 1 calc R U . . .
H7E2 H 0.6228 0.8471 0.1683 0.045 Uiso 1 1 calc R U . . .
C8E C 0.59541(9) 0.75268(11) 0.11332(8) 0.0420(4) Uani 1 1 d . . . . .
H8E1 H 0.6378 0.7253 0.1216 0.063 Uiso 1 1 calc R U . . .
H8E2 H 0.5948 0.7842 0.0789 0.063 Uiso 1 1 calc R U . . .
H8E3 H 0.5606 0.7114 0.1090 0.063 Uiso 1 1 calc R U . . .
C9E C 0.47904(7) 0.75580(10) 0.30149(8) 0.0358(3) Uani 1 1 d . . . . .
H9E1 H 0.4757 0.7167 0.2701 0.043 Uiso 1 1 calc R U . . .
H9E2 H 0.4670 0.7257 0.3342 0.043 Uiso 1 1 calc R U . . .
C10E C 0.42935(7) 0.82390(10) 0.28746(8) 0.0373(4) Uani 1 1 d . . . . .
H10A H 0.4230 0.8546 0.3216 0.045 Uiso 1 1 calc R U . . .
H10B H 0.4460 0.8627 0.2610 0.045 Uiso 1 1 calc R U . . .
C11E C 0.36440(8) 0.78874(11) 0.26200(9) 0.0446(4) Uani 1 1 d . . . . .
H11A H 0.3520 0.7425 0.2851 0.053 Uiso 1 1 calc R U . . .
H11B H 0.3691 0.7670 0.2246 0.053 Uiso 1 1 calc R U . . .
C12E C 0.31061(8) 0.85304(12) 0.25746(9) 0.0446(4) Uani 1 1 d . . . . .
H12A H 0.3032 0.8712 0.2947 0.067 Uiso 1 1 calc R U . . .
H12B H 0.2702 0.8293 0.2386 0.067 Uiso 1 1 calc R U . . .
H12C H 0.3237 0.9001 0.2362 0.067 Uiso 1 1 calc R U . . .
C13E C 0.55770(8) 0.84794(10) 0.35870(8) 0.0396(4) Uani 1 1 d . U . . .
H13A H 0.6042 0.8646 0.3646 0.047 Uiso 1 1 calc R U . . .
H13B H 0.5320 0.8967 0.3450 0.047 Uiso 1 1 calc R U . . .
C14E C 0.53700(16) 0.82340(15) 0.41422(11) 0.0764(7) Uani 1 1 d D U . . .
H14A H 0.5482 0.7649 0.4211 0.092 Uiso 1 1 calc R U . A 1
H14B H 0.4889 0.8286 0.4122 0.092 Uiso 1 1 calc R U . A 1
C15E C 0.5700(3) 0.8767(2) 0.46584(16) 0.0705(12) Uani 0.549(5) 1 d D U P B 1
H15A H 0.5671 0.8467 0.5009 0.085 Uiso 0.549(5) 1 calc R U P B 1
H15B H 0.6167 0.8863 0.4622 0.085 Uiso 0.549(5) 1 calc R U P B 1
C16E C 0.5339(3) 0.9586(3) 0.4665(2) 0.0746(15) Uani 0.549(5) 1 d D U P B 1
H16A H 0.5337 0.9857 0.4304 0.112 Uiso 0.549(5) 1 calc R U P B 1
H16B H 0.5560 0.9938 0.4957 0.112 Uiso 0.549(5) 1 calc R U P B 1
H16C H 0.4888 0.9488 0.4738 0.112 Uiso 0.549(5) 1 calc R U P B 1
C17E C 0.5511(3) 0.9014(3) 0.4477(2) 0.0684(15) Uani 0.451(5) 1 d D U P B 2
H17A H 0.5987 0.9113 0.4545 0.082 Uiso 0.451(5) 1 calc R U P B 2
H17B H 0.5301 0.9491 0.4276 0.082 Uiso 0.451(5) 1 calc R U P B 2
C18E C 0.5235(5) 0.8890(5) 0.5020(3) 0.115(3) Uani 0.451(5) 1 d D U P B 2
H18A H 0.4757 0.8864 0.4951 0.173 Uiso 0.451(5) 1 calc R U P B 2
H18B H 0.5365 0.9350 0.5269 0.173 Uiso 0.451(5) 1 calc R U P B 2
H18C H 0.5404 0.8376 0.5191 0.173 Uiso 0.451(5) 1 calc R U P B 2
N1F N 0.07414(5) 0.55620(7) 0.32720(5) 0.0226(2) Uani 1 1 d . . . . .
C1F C 0.00193(6) 0.57707(8) 0.31987(6) 0.0251(3) Uani 1 1 d . . . . .
H1F1 H -0.0068 0.6147 0.2878 0.030 Uiso 1 1 calc R U . . .
H1F2 H -0.0081 0.6073 0.3532 0.030 Uiso 1 1 calc R U . . .
C2F C -0.04455(7) 0.50468(9) 0.31076(6) 0.0270(3) Uani 1 1 d . . . . .
H2F1 H -0.0449 0.4737 0.3458 0.032 Uiso 1 1 calc R U . . .
H2F2 H -0.0299 0.4672 0.2826 0.032 Uiso 1 1 calc R U . . .
C3F C -0.11300(7) 0.53626(10) 0.29110(8) 0.0366(3) Uani 1 1 d . . . . .
H3F1 H -0.1242 0.5805 0.3163 0.044 Uiso 1 1 calc R U . . .
H3F2 H -0.1135 0.5601 0.2535 0.044 Uiso 1 1 calc R U . . .
C4F C -0.16450(8) 0.46900(11) 0.28944(8) 0.0408(4) Uani 1 1 d . . . . .
H4F1 H -0.1532 0.4245 0.2652 0.061 Uiso 1 1 calc R U . . .
H4F2 H -0.2072 0.4916 0.2751 0.061 Uiso 1 1 calc R U . . .
H4F3 H -0.1662 0.4476 0.3270 0.061 Uiso 1 1 calc R U . . .
C5F C 0.09403(7) 0.51456(8) 0.27537(6) 0.0243(3) Uani 1 1 d . . . . .
H5F1 H 0.1423 0.5156 0.2776 0.029 Uiso 1 1 calc R U . . .
H5F2 H 0.0805 0.4563 0.2758 0.029 Uiso 1 1 calc R U . . .
C6F C 0.06620(7) 0.55177(9) 0.22017(6) 0.0257(3) Uani 1 1 d . . . . .
H6F1 H 0.0710 0.6122 0.2218 0.031 Uiso 1 1 calc R U . . .
H6F2 H 0.0191 0.5387 0.2126 0.031 Uiso 1 1 calc R U . . .
C7F C 0.10216(7) 0.51762(9) 0.17355(6) 0.0292(3) Uani 1 1 d . . . . .
H7F1 H 0.1483 0.5360 0.1793 0.035 Uiso 1 1 calc R U . . .
H7F2 H 0.1018 0.4569 0.1752 0.035 Uiso 1 1 calc R U . . .
C8F C 0.07154(9) 0.54513(11) 0.11654(6) 0.0384(4) Uani 1 1 d . . . . .
H8F1 H 0.0265 0.5248 0.1099 0.058 Uiso 1 1 calc R U . . .
H8F2 H 0.0969 0.5231 0.0882 0.058 Uiso 1 1 calc R U . . .
H8F3 H 0.0715 0.6052 0.1148 0.058 Uiso 1 1 calc R U . . .
C9F C 0.09102(7) 0.49628(8) 0.37453(6) 0.0251(3) Uani 1 1 d . . . . .
H9F1 H 0.1369 0.4786 0.3742 0.030 Uiso 1 1 calc R U . . .
H9F2 H 0.0631 0.4470 0.3674 0.030 Uiso 1 1 calc R U . . .
C10F C 0.08325(8) 0.52796(9) 0.43225(6) 0.0297(3) Uani 1 1 d . . . . .
H10C H 0.0385 0.5497 0.4330 0.036 Uiso 1 1 calc R U . . .
H10D H 0.1146 0.5731 0.4422 0.036 Uiso 1 1 calc R U . . .
C11F C 0.09582(8) 0.45780(10) 0.47403(6) 0.0352(3) Uani 1 1 d . . . . .
H11C H 0.0613 0.4158 0.4662 0.042 Uiso 1 1 calc R U . . .
H11D H 0.1382 0.4317 0.4694 0.042 Uiso 1 1 calc R U . . .
C12F C 0.09692(9) 0.48688(12) 0.53355(7) 0.0414(4) Uani 1 1 d . . . . .
H12D H 0.1349 0.5224 0.5432 0.062 Uiso 1 1 calc R U . . .
H12E H 0.0997 0.4393 0.5584 0.062 Uiso 1 1 calc R U . . .
H12F H 0.0569 0.5177 0.5374 0.062 Uiso 1 1 calc R U . . .
C13F C 0.10967(7) 0.63778(8) 0.33826(6) 0.0253(3) Uani 1 1 d . . . . .
H13C H 0.1016 0.6719 0.3044 0.030 Uiso 1 1 calc R U . . .
H13D H 0.0900 0.6667 0.3681 0.030 Uiso 1 1 calc R U . . .
C14F C 0.18288(7) 0.63276(9) 0.35482(7) 0.0305(3) Uani 1 1 d . . . . .
H14C H 0.1921 0.6003 0.3893 0.037 Uiso 1 1 calc R U . . .
H14D H 0.2037 0.6049 0.3253 0.037 Uiso 1 1 calc R U . . .
C15F C 0.21090(8) 0.71843(11) 0.36394(8) 0.0413(4) Uani 1 1 d . . . . .
H15C H 0.2063 0.7480 0.3281 0.050 Uiso 1 1 calc R U . . .
H15D H 0.1852 0.7486 0.3894 0.050 Uiso 1 1 calc R U . . .
C16F C 0.28205(9) 0.71863(13) 0.38795(9) 0.0491(4) Uani 1 1 d . . . . .
H16D H 0.2867 0.6918 0.4243 0.074 Uiso 1 1 calc R U . . .
H16E H 0.2977 0.7754 0.3920 0.074 Uiso 1 1 calc R U . . .
H16F H 0.3078 0.6888 0.3630 0.074 Uiso 1 1 calc R 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
O1A C1A C4A 136.66(13) . . ?
O1A C1A C2A 135.55(13) . . ?
C4A C1A C2A 87.80(10) . . ?
O2A C2A C3A 136.24(14) . . ?
O2A C2A C1A 135.57(14) . . ?
C3A C2A C1A 88.18(11) . . ?
N3A C3A C4A 132.90(12) . . ?
N3A C3A C2A 135.22(12) . . ?
C4A C3A C2A 91.83(11) . . ?
C3A N3A C30A 122.78(11) . . ?
C3A N3A H3A 118.6 . . ?
C30A N3A H3A 118.6 . . ?
C31A C30A N3A 121.07(12) . . ?
C31A C30A C39A 120.87(12) . . ?
N3A C30A C39A 118.05(12) . . ?
C30A C31A C32A 120.28(13) . . ?
C30A C31A H31A 119.9 . . ?
C32A C31A H31A 119.9 . . ?
C33A C32A C31A 120.52(13) . . ?
C33A C32A H32A 119.7 . . ?
C31A C32A H32A 119.7 . . ?
C32A C33A C34A 120.70(13) . . ?
C32A C33A H33A 119.7 . . ?
C34A C33A H33A 119.7 . . ?
C33A C34A C35A 121.66(13) . . ?
C33A C34A C39A 119.44(13) . . ?
C35A C34A C39A 118.87(13) . . ?
C36A C35A C34A 121.10(14) . . ?
C36A C35A H35A 119.5 . . ?
C34A C35A H35A 119.5 . . ?
C35A C36A C37A 119.88(15) . . ?
C35A C36A H36A 120.1 . . ?
C37A C36A H36A 120.1 . . ?
C38A C37A C36A 120.85(15) . . ?
C38A C37A H37A 119.6 . . ?
C36A C37A H37A 119.6 . . ?
C37A C38A C39A 120.69(14) . . ?
C37A C38A H38A 119.7 . . ?
C39A C38A H38A 119.7 . . ?
C38A C39A C34A 118.59(13) . . ?
C38A C39A C30A 123.24(12) . . ?
C34A C39A C30A 118.15(12) . . ?
N4A C4A C3A 132.51(12) . . ?
N4A C4A C1A 135.32(12) . . ?
C3A C4A C1A 92.09(11) . . ?
C4A N4A C40A 123.07(11) . . ?
C4A N4A H4A 118.5 . . ?
C40A N4A H4A 118.5 . . ?
C41A C40A N4A 121.11(12) . . ?
C41A C40A C49A 120.28(12) . . ?
N4A C40A C49A 118.53(12) . . ?
C40A C41A C42A 120.56(13) . . ?
C40A C41A H41A 119.7 . . ?
C42A C41A H41A 119.7 . . ?
C43A C42A C41A 120.74(13) . . ?
C43A C42A H42A 119.6 . . ?
C41A C42A H42A 119.6 . . ?
C42A C43A C44A 120.26(13) . . ?
C42A C43A H43A 119.9 . . ?
C44A C43A H43A 119.9 . . ?
C43A C44A C45A 121.21(13) . . ?
C43A C44A C49A 119.81(13) . . ?
C45A C44A C49A 118.98(13) . . ?
C46A C45A C44A 120.89(13) . . ?
C46A C45A H45A 119.6 . . ?
C44A C45A H45A 119.6 . . ?
C45A C46A C47A 120.34(14) . . ?
C45A C46A H46A 119.8 . . ?
C47A C46A H46A 119.8 . . ?
C48A C47A C46A 120.34(14) . . ?
C48A C47A H47A 119.8 . . ?
C46A C47A H47A 119.8 . . ?
C47A C48A C49A 120.83(13) . . ?
C47A C48A H48A 119.6 . . ?
C49A C48A H48A 119.6 . . ?
C48A C49A C44A 118.61(12) . . ?
C48A C49A C40A 123.05(12) . . ?
C44A C49A C40A 118.35(12) . . ?
O1B C1B C4B 137.14(13) . . ?
O1B C1B C2B 134.88(13) . . ?
C4B C1B C2B 87.97(10) . . ?
O2B C2B C3B 136.88(13) . . ?
O2B C2B C1B 135.00(13) . . ?
C3B C2B C1B 88.10(10) . . ?
N3B C3B C4B 132.01(12) . . ?
N3B C3B C2B 135.82(12) . . ?
C4B C3B C2B 92.05(11) . . ?
C3B N3B C30B 122.54(11) . . ?
C3B N3B H3B 118.7 . . ?
C30B N3B H3B 118.7 . . ?
C31B C30B N3B 120.83(12) . . ?
C31B C30B C39B 120.68(12) . . ?
N3B C30B C39B 118.49(12) . . ?
C30B C31B C32B 120.39(13) . . ?
C30B C31B H31B 119.8 . . ?
C32B C31B H31B 119.8 . . ?
C33B C32B C31B 120.59(14) . . ?
C33B C32B H32B 119.7 . . ?
C31B C32B H32B 119.7 . . ?
C32B C33B C34B 120.57(13) . . ?
C32B C33B H33B 119.7 . . ?
C34B C33B H33B 119.7 . . ?
C33B C34B C35B 121.52(13) . . ?
C33B C34B C39B 119.72(13) . . ?
C35B C34B C39B 118.73(13) . . ?
C36B C35B C34B 121.03(14) . . ?
C36B C35B H35B 119.5 . . ?
C34B C35B H35B 119.5 . . ?
C35B C36B C37B 120.32(14) . . ?
C35B C36B H36B 119.8 . . ?
C37B C36B H36B 119.8 . . ?
C38B C37B C36B 120.33(14) . . ?
C38B C37B H37B 119.8 . . ?
C36B C37B H37B 119.8 . . ?
C37B C38B C39B 120.95(13) . . ?
C37B C38B H38B 119.5 . . ?
C39B C38B H38B 119.5 . . ?
C38B C39B C34B 118.65(13) . . ?
C38B C39B C30B 123.33(12) . . ?
C34B C39B C30B 118.02(13) . . ?
N4B C4B C3B 131.21(12) . . ?
N4B C4B C1B 136.98(12) . . ?
C3B C4B C1B 91.81(11) . . ?
C4B N4B C40B 124.48(11) . . ?
C4B N4B H4B 117.8 . . ?
C40B N4B H4B 117.8 . . ?
C41B C40B N4B 121.33(12) . . ?
C41B C40B C49B 121.01(12) . . ?
N4B C40B C49B 117.65(12) . . ?
C40B C41B C42B 120.10(13) . . ?
C40B C41B H41B 119.9 . . ?
C42B C41B H41B 119.9 . . ?
C43B C42B C41B 120.58(13) . . ?
C43B C42B H42B 119.7 . . ?
C41B C42B H42B 119.7 . . ?
C42B C43B C44B 120.71(13) . . ?
C42B C43B H43B 119.6 . . ?
C44B C43B H43B 119.6 . . ?
C45B C44B C43B 121.69(13) . . ?
C45B C44B C49B 118.97(13) . . ?
C43B C44B C49B 119.34(13) . . ?
C46B C45B C44B 121.07(13) . . ?
C46B C45B H45B 119.5 . . ?
C44B C45B H45B 119.5 . . ?
C45B C46B C47B 120.10(14) . . ?
C45B C46B H46B 119.9 . . ?
C47B C46B H46B 119.9 . . ?
C48B C47B C46B 120.58(14) . . ?
C48B C47B H47B 119.7 . . ?
C46B C47B H47B 119.7 . . ?
C47B C48B C49B 120.75(13) . . ?
C47B C48B H48B 119.6 . . ?
C49B C48B H48B 119.6 . . ?
C48B C49B C40B 123.19(12) . . ?
C48B C49B C44B 118.52(12) . . ?
C40B C49B C44B 118.25(12) . . ?
C2C C1C C6C 119.21(13) . . ?
C2C C1C C11C 119.98(13) . . ?
C6C C1C C11C 120.76(13) . . ?
O1C C11C O2C 125.04(13) . . ?
O1C C11C C1C 117.87(12) . . ?
O2C C11C C1C 117.09(12) . . ?
C3C C2C C1C 120.43(15) . . ?
C3C C2C H2C 119.8 . . ?
C1C C2C H2C 119.8 . . ?
C4C C3C C2C 120.19(16) . . ?
C4C C3C H3C 119.9 . . ?
C2C C3C H3C 119.9 . . ?
C3C C4C C5C 119.89(15) . . ?
C3C C4C H4C 120.1 . . ?
C5C C4C H4C 120.1 . . ?
C4C C5C C6C 120.12(15) . . ?
C4C C5C H5C 119.9 . . ?
C6C C5C H5C 119.9 . . ?
C1C C6C C5C 120.12(15) . . ?
C1C C6C H6C 119.9 . . ?
C5C C6C H6C 119.9 . . ?
C2D C1D C6D 119.02(13) . . ?
C2D C1D C11D 120.05(13) . . ?
C6D C1D C11D 120.92(13) . . ?
O2D C11D O1D 124.93(13) . . ?
O2D C11D C1D 117.30(12) . . ?
O1D C11D C1D 117.76(12) . . ?
C1D C2D C3D 120.33(15) . . ?
C1D C2D H2D 119.8 . . ?
C3D C2D H2D 119.8 . . ?
C4D C3D C2D 120.21(15) . . ?
C4D C3D H3D 119.9 . . ?
C2D C3D H3D 119.9 . . ?
C5D C4D C3D 119.85(14) . . ?
C5D C4D H4D 120.1 . . ?
C3D C4D H4D 120.1 . . ?
C4D C5D C6D 120.11(15) . . ?
C4D C5D H5D 119.9 . . ?
C6D C5D H5D 119.9 . . ?
C5D C6D C1D 120.46(15) . . ?
C5D C6D H6D 119.8 . . ?
C1D C6D H6D 119.8 . . ?
C13E N1E C1E 111.10(12) . . ?
C13E N1E C9E 111.10(12) . . ?
C1E N1E C9E 106.03(11) . . ?
C13E N1E C5E 107.12(12) . . ?
C1E N1E C5E 110.92(11) . . ?
C9E N1E C5E 110.64(12) . . ?
C2E C1E N1E 116.75(12) . . ?
C2E C1E H1E1 108.1 . . ?
N1E C1E H1E1 108.1 . . ?
C2E C1E H1E2 108.1 . . ?
N1E C1E H1E2 108.1 . . ?
H1E1 C1E H1E2 107.3 . . ?
C1E C2E C3E 107.60(12) . . ?
C1E C2E H2E1 110.2 . . ?
C3E C2E H2E1 110.2 . . ?
C1E C2E H2E2 110.2 . . ?
C3E C2E H2E2 110.2 . . ?
H2E1 C2E H2E2 108.5 . . ?
C4E C3E C2E 113.11(13) . . ?
C4E C3E H3E1 109.0 . . ?
C2E C3E H3E1 109.0 . . ?
C4E C3E H3E2 109.0 . . ?
C2E C3E H3E2 109.0 . . ?
H3E1 C3E H3E2 107.8 . . ?
C3E C4E H4E1 109.5 . . ?
C3E C4E H4E2 109.5 . . ?
H4E1 C4E H4E2 109.5 . . ?
C3E C4E H4E3 109.5 . . ?
H4E1 C4E H4E3 109.5 . . ?
H4E2 C4E H4E3 109.5 . . ?
C6E C5E N1E 115.88(12) . . ?
C6E C5E H5E1 108.3 . . ?
N1E C5E H5E1 108.3 . . ?
C6E C5E H5E2 108.3 . . ?
N1E C5E H5E2 108.3 . . ?
H5E1 C5E H5E2 107.4 . . ?
C5E C6E C7E 111.39(13) . . ?
C5E C6E H6E1 109.3 . . ?
C7E C6E H6E1 109.3 . . ?
C5E C6E H6E2 109.3 . . ?
C7E C6E H6E2 109.3 . . ?
H6E1 C6E H6E2 108.0 . . ?
C8E C7E C6E 111.54(14) . . ?
C8E C7E H7E1 109.3 . . ?
C6E C7E H7E1 109.3 . . ?
C8E C7E H7E2 109.3 . . ?
C6E C7E H7E2 109.3 . . ?
H7E1 C7E H7E2 108.0 . . ?
C7E C8E H8E1 109.5 . . ?
C7E C8E H8E2 109.5 . . ?
H8E1 C8E H8E2 109.5 . . ?
C7E C8E H8E3 109.5 . . ?
H8E1 C8E H8E3 109.5 . . ?
H8E2 C8E H8E3 109.5 . . ?
C10E C9E N1E 115.99(12) . . ?
C10E C9E H9E1 108.3 . . ?
N1E C9E H9E1 108.3 . . ?
C10E C9E H9E2 108.3 . . ?
N1E C9E H9E2 108.3 . . ?
H9E1 C9E H9E2 107.4 . . ?
C11E C10E C9E 110.71(14) . . ?
C11E C10E H10A 109.5 . . ?
C9E C10E H10A 109.5 . . ?
C11E C10E H10B 109.5 . . ?
C9E C10E H10B 109.5 . . ?
H10A C10E H10B 108.1 . . ?
C10E C11E C12E 111.71(14) . . ?
C10E C11E H11A 109.3 . . ?
C12E C11E H11A 109.3 . . ?
C10E C11E H11B 109.3 . . ?
C12E C11E H11B 109.3 . . ?
H11A C11E H11B 107.9 . . ?
C11E C12E H12A 109.5 . . ?
C11E C12E H12B 109.5 . . ?
H12A C12E H12B 109.5 . . ?
C11E C12E H12C 109.5 . . ?
H12A C12E H12C 109.5 . . ?
H12B C12E H12C 109.5 . . ?
C14E C13E N1E 116.02(15) . . ?
C14E C13E H13A 108.3 . . ?
N1E C13E H13A 108.3 . . ?
C14E C13E H13B 108.3 . . ?
N1E C13E H13B 108.3 . . ?
H13A C13E H13B 107.4 . . ?
C13E C14E C17E 101.5(3) . . ?
C13E C14E C15E 114.4(2) . . ?
C13E C14E H14A 108.7 . . ?
C15E C14E H14A 108.7 . . ?
C13E C14E H14B 108.7 . . ?
C15E C14E H14B 108.7 . . ?
H14A C14E H14B 107.6 . . ?
C16E C15E C14E 108.6(4) . . ?
C16E C15E H15A 110.0 . . ?
C14E C15E H15A 110.0 . . ?
C16E C15E H15B 110.0 . . ?
C14E C15E H15B 110.0 . . ?
H15A C15E H15B 108.4 . . ?
C15E C16E H16A 109.5 . . ?
C15E C16E H16B 109.5 . . ?
H16A C16E H16B 109.5 . . ?
C15E C16E H16C 109.5 . . ?
H16A C16E H16C 109.5 . . ?
H16B C16E H16C 109.5 . . ?
C18E C17E C14E 106.8(5) . . ?
C18E C17E H17A 110.4 . . ?
C14E C17E H17A 110.4 . . ?
C18E C17E H17B 110.4 . . ?
C14E C17E H17B 110.4 . . ?
H17A C17E H17B 108.6 . . ?
C17E C18E H18A 109.5 . . ?
C17E C18E H18B 109.5 . . ?
H18A C18E H18B 109.5 . . ?
C17E C18E H18C 109.5 . . ?
H18A C18E H18C 109.5 . . ?
H18B C18E H18C 109.5 . . ?
C9F N1F C1F 111.50(10) . . ?
C9F N1F C13F 111.43(10) . . ?
C1F N1F C13F 105.62(10) . . ?
C9F N1F C5F 106.17(10) . . ?
C1F N1F C5F 111.04(10) . . ?
C13F N1F C5F 111.16(10) . . ?
N1F C1F C2F 115.87(11) . . ?
N1F C1F H1F1 108.3 . . ?
C2F C1F H1F1 108.3 . . ?
N1F C1F H1F2 108.3 . . ?
C2F C1F H1F2 108.3 . . ?
H1F1 C1F H1F2 107.4 . . ?
C1F C2F C3F 109.14(12) . . ?
C1F C2F H2F1 109.9 . . ?
C3F C2F H2F1 109.9 . . ?
C1F C2F H2F2 109.9 . . ?
C3F C2F H2F2 109.9 . . ?
H2F1 C2F H2F2 108.3 . . ?
C4F C3F C2F 112.46(13) . . ?
C4F C3F H3F1 109.1 . . ?
C2F C3F H3F1 109.1 . . ?
C4F C3F H3F2 109.1 . . ?
C2F C3F H3F2 109.1 . . ?
H3F1 C3F H3F2 107.8 . . ?
C3F C4F H4F1 109.5 . . ?
C3F C4F H4F2 109.5 . . ?
H4F1 C4F H4F2 109.5 . . ?
C3F C4F H4F3 109.5 . . ?
H4F1 C4F H4F3 109.5 . . ?
H4F2 C4F H4F3 109.5 . . ?
C6F C5F N1F 116.05(11) . . ?
C6F C5F H5F1 108.3 . . ?
N1F C5F H5F1 108.3 . . ?
C6F C5F H5F2 108.3 . . ?
N1F C5F H5F2 108.3 . . ?
H5F1 C5F H5F2 107.4 . . ?
C5F C6F C7F 110.00(11) . . ?
C5F C6F H6F1 109.7 . . ?
C7F C6F H6F1 109.7 . . ?
C5F C6F H6F2 109.7 . . ?
C7F C6F H6F2 109.7 . . ?
H6F1 C6F H6F2 108.2 . . ?
C8F C7F C6F 112.43(12) . . ?
C8F C7F H7F1 109.1 . . ?
C6F C7F H7F1 109.1 . . ?
C8F C7F H7F2 109.1 . . ?
C6F C7F H7F2 109.1 . . ?
H7F1 C7F H7F2 107.8 . . ?
C7F C8F H8F1 109.5 . . ?
C7F C8F H8F2 109.5 . . ?
H8F1 C8F H8F2 109.5 . . ?
C7F C8F H8F3 109.5 . . ?
H8F1 C8F H8F3 109.5 . . ?
H8F2 C8F H8F3 109.5 . . ?
N1F C9F C10F 116.13(11) . . ?
N1F C9F H9F1 108.3 . . ?
C10F C9F H9F1 108.3 . . ?
N1F C9F H9F2 108.3 . . ?
C10F C9F H9F2 108.3 . . ?
H9F1 C9F H9F2 107.4 . . ?
C9F C10F C11F 109.25(12) . . ?
C9F C10F H10C 109.8 . . ?
C11F C10F H10C 109.8 . . ?
C9F C10F H10D 109.8 . . ?
C11F C10F H10D 109.8 . . ?
H10C C10F H10D 108.3 . . ?
C12F C11F C10F 112.35(14) . . ?
C12F C11F H11C 109.1 . . ?
C10F C11F H11C 109.1 . . ?
C12F C11F H11D 109.1 . . ?
C10F C11F H11D 109.1 . . ?
H11C C11F H11D 107.9 . . ?
C11F C12F H12D 109.5 . . ?
C11F C12F H12E 109.5 . . ?
H12D C12F H12E 109.5 . . ?
C11F C12F H12F 109.5 . . ?
H12D C12F H12F 109.5 . . ?
H12E C12F H12F 109.5 . . ?
C14F C13F N1F 116.19(11) . . ?
C14F C13F H13C 108.2 . . ?
N1F C13F H13C 108.2 . . ?
C14F C13F H13D 108.2 . . ?
N1F C13F H13D 108.2 . . ?
H13C C13F H13D 107.4 . . ?
C15F C14F C13F 109.80(13) . . ?
C15F C14F H14C 109.7 . . ?
C13F C14F H14C 109.7 . . ?
C15F C14F H14D 109.7 . . ?
C13F C14F H14D 109.7 . . ?
H14C C14F H14D 108.2 . . ?
C16F C15F C14F 113.15(15) . . ?
C16F C15F H15C 108.9 . . ?
C14F C15F H15C 108.9 . . ?
C16F C15F H15D 108.9 . . ?
C14F C15F H15D 108.9 . . ?
H15C C15F H15D 107.8 . . ?
C15F C16F H16D 109.5 . . ?
C15F C16F H16E 109.5 . . ?
H16D C16F H16E 109.5 . . ?
C15F C16F H16F 109.5 . . ?
H16D C16F H16F 109.5 . . ?
H16E C16F H16F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A O1A 1.2133(18) . ?
C1A C4A 1.4789(18) . ?
C1A C2A 1.5158(19) . ?
C2A O2A 1.2164(18) . ?
C2A C3A 1.4771(19) . ?
C3A N3A 1.3344(17) . ?
C3A C4A 1.4132(18) . ?
N3A C30A 1.4254(16) . ?
N3A H3A 0.8800 . ?
C30A C31A 1.3690(19) . ?
C30A C39A 1.4278(19) . ?
C31A C32A 1.4108(19) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.365(2) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.415(2) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.420(2) . ?
C34A C39A 1.4247(18) . ?
C35A C36A 1.364(2) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.409(2) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.367(2) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.419(2) . ?
C38A H38A 0.9500 . ?
C4A N4A 1.3409(17) . ?
N4A C40A 1.4220(16) . ?
N4A H4A 0.8800 . ?
C40A C41A 1.3770(19) . ?
C40A C49A 1.4296(19) . ?
C41A C42A 1.4108(19) . ?
C41A H41A 0.9500 . ?
C42A C43A 1.368(2) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.415(2) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.417(2) . ?
C44A C49A 1.4279(18) . ?
C45A C46A 1.364(2) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.412(2) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.370(2) . ?
C47A H47A 0.9500 . ?
C48A C49A 1.4179(19) . ?
C48A H48A 0.9500 . ?
C1B O1B 1.2156(18) . ?
C1B C4B 1.4826(18) . ?
C1B C2B 1.5118(18) . ?
C2B O2B 1.2152(17) . ?
C2B C3B 1.4780(18) . ?
C3B N3B 1.3399(17) . ?
C3B C4B 1.4113(18) . ?
N3B C30B 1.4225(16) . ?
N3B H3B 0.8800 . ?
C30B C31B 1.375(2) . ?
C30B C39B 1.4282(19) . ?
C31B C32B 1.411(2) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.363(2) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.416(2) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.421(2) . ?
C34B C39B 1.4272(18) . ?
C35B C36B 1.363(2) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.410(2) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.370(2) . ?
C37B H37B 0.9500 . ?
C38B C39B 1.416(2) . ?
C38B H38B 0.9500 . ?
C4B N4B 1.3332(17) . ?
N4B C40B 1.4208(16) . ?
N4B H4B 0.8800 . ?
C40B C41B 1.3727(19) . ?
C40B C49B 1.4234(19) . ?
C41B C42B 1.4113(19) . ?
C41B H41B 0.9500 . ?
C42B C43B 1.364(2) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.418(2) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.416(2) . ?
C44B C49B 1.4254(18) . ?
C45B C46B 1.363(2) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.409(2) . ?
C46B H46B 0.9500 . ?
C47B C48B 1.369(2) . ?
C47B H47B 0.9500 . ?
C48B C49B 1.4198(19) . ?
C48B H48B 0.9500 . ?
C1C C2C 1.390(2) . ?
C1C C6C 1.391(2) . ?
C1C C11C 1.5119(18) . ?
C11C O1C 1.2522(17) . ?
C11C O2C 1.2567(17) . ?
C2C C3C 1.385(2) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.381(3) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.384(3) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.391(2) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C1D C2D 1.389(2) . ?
C1D C6D 1.395(2) . ?
C1D C11D 1.5150(18) . ?
C11D O2D 1.2562(17) . ?
C11D O1D 1.2584(17) . ?
C2D C3D 1.390(2) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.385(3) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.382(3) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.387(2) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
N1E C13E 1.516(2) . ?
N1E C1E 1.5188(18) . ?
N1E C9E 1.5209(18) . ?
N1E C5E 1.523(2) . ?
C1E C2E 1.5180(19) . ?
C1E H1E1 0.9900 . ?
C1E H1E2 0.9900 . ?
C2E C3E 1.531(2) . ?
C2E H2E1 0.9900 . ?
C2E H2E2 0.9900 . ?
C3E C4E 1.515(2) . ?
C3E H3E1 0.9900 . ?
C3E H3E2 0.9900 . ?
C4E H4E1 0.9800 . ?
C4E H4E2 0.9800 . ?
C4E H4E3 0.9800 . ?
C5E C6E 1.513(2) . ?
C5E H5E1 0.9900 . ?
C5E H5E2 0.9900 . ?
C6E C7E 1.524(2) . ?
C6E H6E1 0.9900 . ?
C6E H6E2 0.9900 . ?
C7E C8E 1.521(3) . ?
C7E H7E1 0.9900 . ?
C7E H7E2 0.9900 . ?
C8E H8E1 0.9800 . ?
C8E H8E2 0.9800 . ?
C8E H8E3 0.9800 . ?
C9E C10E 1.521(2) . ?
C9E H9E1 0.9900 . ?
C9E H9E2 0.9900 . ?
C10E C11E 1.518(2) . ?
C10E H10A 0.9900 . ?
C10E H10B 0.9900 . ?
C11E C12E 1.520(2) . ?
C11E H11A 0.9900 . ?
C11E H11B 0.9900 . ?
C12E H12A 0.9800 . ?
C12E H12B 0.9800 . ?
C12E H12C 0.9800 . ?
C13E C14E 1.515(3) . ?
C13E H13A 0.9900 . ?
C13E H13B 0.9900 . ?
C14E C17E 1.518(4) . ?
C14E C15E 1.607(4) . ?
C14E H14A 0.9900 . ?
C14E H14B 0.9900 . ?
C15E C16E 1.529(4) . ?
C15E H15A 0.9900 . ?
C15E H15B 0.9900 . ?
C16E H16A 0.9800 . ?
C16E H16B 0.9800 . ?
C16E H16C 0.9800 . ?
C17E C18E 1.509(5) . ?
C17E H17A 0.9900 . ?
C17E H17B 0.9900 . ?
C18E H18A 0.9800 . ?
C18E H18B 0.9800 . ?
C18E H18C 0.9800 . ?
N1F C9F 1.5159(17) . ?
N1F C1F 1.5165(16) . ?
N1F C13F 1.5256(17) . ?
N1F C5F 1.5281(17) . ?
C1F C2F 1.5188(19) . ?
C1F H1F1 0.9900 . ?
C1F H1F2 0.9900 . ?
C2F C3F 1.5240(19) . ?
C2F H2F1 0.9900 . ?
C2F H2F2 0.9900 . ?
C3F C4F 1.523(2) . ?
C3F H3F1 0.9900 . ?
C3F H3F2 0.9900 . ?
C4F H4F1 0.9800 . ?
C4F H4F2 0.9800 . ?
C4F H4F3 0.9800 . ?
C5F C6F 1.5194(19) . ?
C5F H5F1 0.9900 . ?
C5F H5F2 0.9900 . ?
C6F C7F 1.5298(19) . ?
C6F H6F1 0.9900 . ?
C6F H6F2 0.9900 . ?
C7F C8F 1.519(2) . ?
C7F H7F1 0.9900 . ?
C7F H7F2 0.9900 . ?
C8F H8F1 0.9800 . ?
C8F H8F2 0.9800 . ?
C8F H8F3 0.9800 . ?
C9F C10F 1.5195(19) . ?
C9F H9F1 0.9900 . ?
C9F H9F2 0.9900 . ?
C10F C11F 1.529(2) . ?
C10F H10C 0.9900 . ?
C10F H10D 0.9900 . ?
C11F C12F 1.518(2) . ?
C11F H11C 0.9900 . ?
C11F H11D 0.9900 . ?
C12F H12D 0.9800 . ?
C12F H12E 0.9800 . ?
C12F H12F 0.9800 . ?
C13F C14F 1.5169(19) . ?
C13F H13C 0.9900 . ?
C13F H13D 0.9900 . ?
C14F C15F 1.516(2) . ?
C14F H14C 0.9900 . ?
C14F H14D 0.9900 . ?
C15F C16F 1.512(2) . ?
C15F H15C 0.9900 . ?
C15F H15D 0.9900 . ?
C16F H16D 0.9800 . ?
C16F H16E 0.9800 . ?
C16F H16F 0.9800 . ?
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
O1A C1A C2A O2A 4.0(3) . . . . ?
C4A C1A C2A O2A -176.6(2) . . . . ?
O1A C1A C2A C3A -177.11(18) . . . . ?
C4A C1A C2A C3A 2.31(10) . . . . ?
O2A C2A C3A N3A -1.1(3) . . . . ?
C1A C2A C3A N3A 179.98(16) . . . . ?
O2A C2A C3A C4A 176.5(2) . . . . ?
C1A C2A C3A C4A -2.41(11) . . . . ?
C4A C3A N3A C30A 171.98(14) . . . . ?
C2A C3A N3A C30A -11.3(2) . . . . ?
C3A N3A C30A C31A -38.19(19) . . . . ?
C3A N3A C30A C39A 142.94(13) . . . . ?
N3A C30A C31A C32A -178.63(12) . . . . ?
C39A C30A C31A C32A 0.2(2) . . . . ?
C30A C31A C32A C33A 1.4(2) . . . . ?
C31A C32A C33A C34A -1.4(2) . . . . ?
C32A C33A C34A C35A -178.28(15) . . . . ?
C32A C33A C34A C39A -0.2(2) . . . . ?
C33A C34A C35A C36A 176.75(16) . . . . ?
C39A C34A C35A C36A -1.3(2) . . . . ?
C34A C35A C36A C37A 0.2(3) . . . . ?
C35A C36A C37A C38A 1.0(3) . . . . ?
C36A C37A C38A C39A -1.0(3) . . . . ?
C37A C38A C39A C34A -0.2(2) . . . . ?
C37A C38A C39A C30A -178.64(15) . . . . ?
C33A C34A C39A C38A -176.80(14) . . . . ?
C35A C34A C39A C38A 1.3(2) . . . . ?
C33A C34A C39A C30A 1.7(2) . . . . ?
C35A C34A C39A C30A 179.85(13) . . . . ?
C31A C30A C39A C38A 176.73(14) . . . . ?
N3A C30A C39A C38A -4.4(2) . . . . ?
C31A C30A C39A C34A -1.7(2) . . . . ?
N3A C30A C39A C34A 177.13(12) . . . . ?
N3A C3A C4A N4A -2.7(3) . . . . ?
C2A C3A C4A N4A 179.57(15) . . . . ?
N3A C3A C4A C1A -179.82(16) . . . . ?
C2A C3A C4A C1A 2.47(11) . . . . ?
O1A C1A C4A N4A 0.0(3) . . . . ?
C2A C1A C4A N4A -179.37(16) . . . . ?
O1A C1A C4A C3A 176.99(18) . . . . ?
C2A C1A C4A C3A -2.41(11) . . . . ?
C3A C4A N4A C40A 164.94(14) . . . . ?
C1A C4A N4A C40A -19.2(2) . . . . ?
C4A N4A C40A C41A -34.31(19) . . . . ?
C4A N4A C40A C49A 148.92(13) . . . . ?
N4A C40A C41A C42A -175.80(12) . . . . ?
C49A C40A C41A C42A 0.9(2) . . . . ?
C40A C41A C42A C43A 0.2(2) . . . . ?
C41A C42A C43A C44A -1.2(2) . . . . ?
C42A C43A C44A C45A -178.18(14) . . . . ?
C42A C43A C44A C49A 1.1(2) . . . . ?
C43A C44A C45A C46A -179.67(14) . . . . ?
C49A C44A C45A C46A 1.1(2) . . . . ?
C44A C45A C46A C47A -0.7(2) . . . . ?
C45A C46A C47A C48A -0.2(3) . . . . ?
C46A C47A C48A C49A 0.6(2) . . . . ?
C47A C48A C49A C44A -0.2(2) . . . . ?
C47A C48A C49A C40A 179.89(14) . . . . ?
C43A C44A C49A C48A -179.89(13) . . . . ?
C45A C44A C49A C48A -0.61(19) . . . . ?
C43A C44A C49A C40A 0.01(19) . . . . ?
C45A C44A C49A C40A 179.28(12) . . . . ?
C41A C40A C49A C48A 178.90(13) . . . . ?
N4A C40A C49A C48A -4.30(19) . . . . ?
C41A C40A C49A C44A -0.99(19) . . . . ?
N4A C40A C49A C44A 175.80(11) . . . . ?
O1B C1B C2B O2B -2.7(3) . . . . ?
C4B C1B C2B O2B 176.72(17) . . . . ?
O1B C1B C2B C3B 178.69(19) . . . . ?
C4B C1B C2B C3B -1.93(10) . . . . ?
O2B C2B C3B N3B -0.4(3) . . . . ?
C1B C2B C3B N3B 178.20(16) . . . . ?
O2B C2B C3B C4B -176.58(17) . . . . ?
C1B C2B C3B C4B 2.03(11) . . . . ?
C4B C3B N3B C30B -174.91(13) . . . . ?
C2B C3B N3B C30B 10.2(2) . . . . ?
C3B N3B C30B C31B 38.30(19) . . . . ?
C3B N3B C30B C39B -142.12(13) . . . . ?
N3B C30B C31B C32B -179.18(13) . . . . ?
C39B C30B C31B C32B 1.3(2) . . . . ?
C30B C31B C32B C33B -1.2(2) . . . . ?
C31B C32B C33B C34B 0.1(2) . . . . ?
C32B C33B C34B C35B 179.20(15) . . . . ?
C32B C33B C34B C39B 0.8(2) . . . . ?
C33B C34B C35B C36B -178.45(16) . . . . ?
C39B C34B C35B C36B -0.1(2) . . . . ?
C34B C35B C36B C37B 0.5(3) . . . . ?
C35B C36B C37B C38B -0.6(3) . . . . ?
C36B C37B C38B C39B 0.3(2) . . . . ?
C37B C38B C39B C34B 0.1(2) . . . . ?
C37B C38B C39B C30B 178.96(14) . . . . ?
C33B C34B C39B C38B 178.21(13) . . . . ?
C35B C34B C39B C38B -0.2(2) . . . . ?
C33B C34B C39B C30B -0.7(2) . . . . ?
C35B C34B C39B C30B -179.14(13) . . . . ?
C31B C30B C39B C38B -179.20(13) . . . . ?
N3B C30B C39B C38B 1.22(19) . . . . ?
C31B C30B C39B C34B -0.30(19) . . . . ?
N3B C30B C39B C34B -179.89(12) . . . . ?
N3B C3B C4B N4B 1.7(3) . . . . ?
C2B C3B C4B N4B 178.14(15) . . . . ?
N3B C3B C4B C1B -178.48(15) . . . . ?
C2B C3B C4B C1B -2.07(11) . . . . ?
O1B C1B C4B N4B 1.1(3) . . . . ?
C2B C1B C4B N4B -178.21(17) . . . . ?
O1B C1B C4B C3B -178.6(2) . . . . ?
C2B C1B C4B C3B 2.02(11) . . . . ?
C3B C4B N4B C40B -176.84(13) . . . . ?
C1B C4B N4B C40B 3.5(3) . . . . ?
C4B N4B C40B C41B 38.8(2) . . . . ?
C4B N4B C40B C49B -142.06(13) . . . . ?
N4B C40B C41B C42B 179.29(12) . . . . ?
C49B C40B C41B C42B 0.2(2) . . . . ?
C40B C41B C42B C43B -0.3(2) . . . . ?
C41B C42B C43B C44B 0.5(2) . . . . ?
C42B C43B C44B C45B 178.27(15) . . . . ?
C42B C43B C44B C49B -0.7(2) . . . . ?
C43B C44B C45B C46B -178.68(15) . . . . ?
C49B C44B C45B C46B 0.3(2) . . . . ?
C44B C45B C46B C47B 0.0(2) . . . . ?
C45B C46B C47B C48B -0.3(2) . . . . ?
C46B C47B C48B C49B 0.3(2) . . . . ?
C47B C48B C49B C40B 178.00(13) . . . . ?
C47B C48B C49B C44B 0.0(2) . . . . ?
C41B C40B C49B C48B -178.43(13) . . . . ?
N4B C40B C49B C48B 2.48(19) . . . . ?
C41B C40B C49B C44B -0.38(19) . . . . ?
N4B C40B C49B C44B -179.48(12) . . . . ?
C45B C44B C49B C48B -0.2(2) . . . . ?
C43B C44B C49B C48B 178.73(13) . . . . ?
C45B C44B C49B C40B -178.37(13) . . . . ?
C43B C44B C49B C40B 0.6(2) . . . . ?
C2C C1C C11C O1C 168.01(14) . . . . ?
C6C C1C C11C O1C -14.7(2) . . . . ?
C2C C1C C11C O2C -12.0(2) . . . . ?
C6C C1C C11C O2C 165.32(13) . . . . ?
C6C C1C C2C C3C -0.2(2) . . . . ?
C11C C1C C2C C3C 177.12(15) . . . . ?
C1C C2C C3C C4C -1.5(3) . . . . ?
C2C C3C C4C C5C 1.8(3) . . . . ?
C3C C4C C5C C6C -0.2(3) . . . . ?
C2C C1C C6C C5C 1.8(2) . . . . ?
C11C C1C C6C C5C -175.55(13) . . . . ?
C4C C5C C6C C1C -1.6(2) . . . . ?
C2D C1D C11D O2D 0.75(19) . . . . ?
C6D C1D C11D O2D -177.91(13) . . . . ?
C2D C1D C11D O1D -179.97(13) . . . . ?
C6D C1D C11D O1D 1.37(19) . . . . ?
C6D C1D C2D C3D 0.2(2) . . . . ?
C11D C1D C2D C3D -178.51(14) . . . . ?
C1D C2D C3D C4D 0.9(2) . . . . ?
C2D C3D C4D C5D -0.6(3) . . . . ?
C3D C4D C5D C6D -0.7(3) . . . . ?
C4D C5D C6D C1D 1.7(2) . . . . ?
C2D C1D C6D C5D -1.5(2) . . . . ?
C11D C1D C6D C5D 177.22(13) . . . . ?
C13E N1E C1E C2E -60.29(17) . . . . ?
C9E N1E C1E C2E 178.90(13) . . . . ?
C5E N1E C1E C2E 58.74(17) . . . . ?
N1E C1E C2E C3E 174.80(13) . . . . ?
C1E C2E C3E C4E 171.76(14) . . . . ?
C13E N1E C5E C6E 175.90(13) . . . . ?
C1E N1E C5E C6E 54.50(16) . . . . ?
C9E N1E C5E C6E -62.87(16) . . . . ?
N1E C5E C6E C7E 167.32(12) . . . . ?
C5E C6E C7E C8E 171.72(13) . . . . ?
C13E N1E C9E C10E 53.72(19) . . . . ?
C1E N1E C9E C10E 174.54(15) . . . . ?
C5E N1E C9E C10E -65.12(18) . . . . ?
N1E C9E C10E C11E 165.43(15) . . . . ?
C9E C10E C11E C12E 169.44(17) . . . . ?
C1E N1E C13E C14E -58.3(2) . . . . ?
C9E N1E C13E C14E 59.4(2) . . . . ?
C5E N1E C13E C14E -179.62(18) . . . . ?
N1E C13E C14E C17E -179.8(3) . . . . ?
N1E C13E C14E C15E 157.5(2) . . . . ?
C13E C14E C15E C16E 79.1(4) . . . . ?
C13E C14E C17E C18E 172.2(6) . . . . ?
C9F N1F C1F C2F -56.20(15) . . . . ?
C13F N1F C1F C2F -177.40(11) . . . . ?
C5F N1F C1F C2F 61.99(15) . . . . ?
N1F C1F C2F C3F -167.07(12) . . . . ?
C1F C2F C3F C4F -171.24(14) . . . . ?
C9F N1F C5F C6F 164.44(11) . . . . ?
C1F N1F C5F C6F 43.07(15) . . . . ?
C13F N1F C5F C6F -74.21(14) . . . . ?
N1F C5F C6F C7F 166.78(11) . . . . ?
C5F C6F C7F C8F 173.54(13) . . . . ?
C1F N1F C9F C10F -66.02(15) . . . . ?
C13F N1F C9F C10F 51.73(15) . . . . ?
C5F N1F C9F C10F 172.91(12) . . . . ?
N1F C9F C10F C11F 174.60(12) . . . . ?
C9F C10F C11F C12F 173.17(14) . . . . ?
C9F N1F C13F C14F 50.81(15) . . . . ?
C1F N1F C13F C14F 172.05(12) . . . . ?
C5F N1F C13F C14F -67.41(15) . . . . ?
N1F C13F C14F C15F 179.65(13) . . . . ?
C13F C14F C15F C16F 172.32(15) . . . . ?
