#------------------------------------------------------------------------------
#$Date: 2022-08-21 03:16:57 +0300 (Sun, 21 Aug 2022) $
#$Revision: 277341 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/88/7158832.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_7158832
loop_
_publ_author_name
'Inami, Hazuki'
'Inagaki, Yusuke'
'Setaka, Wataru'
_publ_section_title
;
 Design of Rotational Potential in Phenyltriptycene Molecular Rotor by
 Exploiting CH/π-Interaction between Tripticil Hydrogen and Phenyl
;
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_paper_doi               10.1039/D2OB01179D
_journal_year                    2022
_chemical_compound_source        no
_chemical_formula_moiety         'C26 H20 N2'
_chemical_formula_sum            'C26 H20 N2'
_chemical_formula_weight         360.44
_chemical_name_common            TripPh(NH2)2
_chemical_name_systematic        (diaminophenyl)triptycene
_chemical_temperature_decomposition 548
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-30 deposited with the CCDC.	2022-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                105.1070(10)
_cell_angle_beta                 97.6730(10)
_cell_angle_gamma                96.1400(10)
_cell_formula_units_Z            6
_cell_length_a                   8.58090(10)
_cell_length_b                   16.4594(3)
_cell_length_c                   20.4778(4)
_cell_measurement_reflns_used    1846
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.7531
_cell_measurement_theta_min      2.7528
_cell_volume                     2736.72(8)
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2020)'
_computing_publication_material  'WinGX (Farrugia, 2020)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Sir-2011 (IUCr, 2011)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'multilayered conforcal mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23640
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         72.424
_diffrn_reflns_theta_min         2.267
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       prism
_exptl_crystal_F_000             1140
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         10346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0524P)²+1.8253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1225
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8987
_reflns_number_total             10346
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob01179d2.cif
_cod_data_source_block           TripPh(NH2)2
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_chemical_melting_point' was changed to
'_chemical_temperature_decomposition' since the value had been '548 K
(decomp.)'. The value '548 K (decomp.)' was changed to '548'.

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7158832
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.852
_shelx_estimated_absorpt_t_max   0.943
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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
N1 N 0.07097(19) 0.66883(10) 0.17019(7) 0.0293(3) Uani 1 1 d . . . . .
H1A H 0.003182 0.649034 0.131489 0.035 Uiso 1 1 calc R U . . .
H1B H 0.121004 0.721341 0.181711 0.035 Uiso 1 1 calc R U . . .
N2 N -0.02329(19) 0.39838(10) 0.22121(8) 0.0300(3) Uani 1 1 d . . . . .
H2A H -0.088527 0.377307 0.181900 0.036 Uiso 1 1 calc R U . . .
H2B H -0.004674 0.366260 0.248819 0.036 Uiso 1 1 calc R U . . .
C1 C 0.22763(17) 0.60049(10) 0.32169(8) 0.0157(3) Uani 1 1 d . . . . .
C2 C 0.20112(19) 0.65026(10) 0.27663(8) 0.0180(3) Uani 1 1 d . . . . .
H2 H 0.252722 0.707429 0.288949 0.022 Uiso 1 1 calc R U . . .
C3 C 0.0992(2) 0.61678(11) 0.21344(8) 0.0210(3) Uani 1 1 d . . . . .
C4 C 0.02126(19) 0.53361(11) 0.19613(8) 0.0220(3) Uani 1 1 d . . . . .
H4 H -0.052101 0.511527 0.154457 0.026 Uiso 1 1 calc R U . . .
C5 C 0.05050(19) 0.48257(11) 0.23974(8) 0.0208(3) Uani 1 1 d . . . . .
C6 C 0.15815(18) 0.51542(10) 0.30134(8) 0.0177(3) Uani 1 1 d . . . . .
H6 H 0.183944 0.479423 0.329421 0.021 Uiso 1 1 calc R U . . .
C7 C 0.34747(17) 0.63755(9) 0.38782(8) 0.0142(3) Uani 1 1 d . . . . .
C8 C 0.58010(18) 0.70149(10) 0.49304(8) 0.0156(3) Uani 1 1 d . . . . .
H8 H 0.667952 0.725737 0.533081 0.019 Uiso 1 1 calc R U . . .
C9 C 0.34837(18) 0.73296(9) 0.42470(8) 0.0147(3) Uani 1 1 d . . . . .
C10 C 0.22927(19) 0.78163(10) 0.41527(8) 0.0177(3) Uani 1 1 d . . . . .
H10 H 0.139894 0.758853 0.379874 0.021 Uiso 1 1 calc R U . . .
C11 C 0.2413(2) 0.86402(11) 0.45791(8) 0.0218(3) Uani 1 1 d . . . . .
H11 H 0.159413 0.897079 0.451381 0.026 Uiso 1 1 calc R U . . .
C12 C 0.3709(2) 0.89846(10) 0.50967(8) 0.0219(3) Uani 1 1 d . . . . .
H12 H 0.380125 0.955631 0.536977 0.026 Uiso 1 1 calc R U . . .
C13 C 0.48788(19) 0.84878(10) 0.52152(8) 0.0183(3) Uani 1 1 d . . . . .
H13 H 0.575114 0.871166 0.558010 0.022 Uiso 1 1 calc R U . . .
C14 C 0.47563(18) 0.76667(10) 0.47967(8) 0.0152(3) Uani 1 1 d . . . . .
C15 C 0.33419(18) 0.59895(9) 0.44903(8) 0.0149(3) Uani 1 1 d . . . . .
C16 C 0.20733(18) 0.54564(10) 0.45817(8) 0.0163(3) Uani 1 1 d . . . . .
H16 H 0.115483 0.526623 0.423624 0.020 Uiso 1 1 calc R U . . .
C17 C 0.21492(19) 0.51996(10) 0.51829(8) 0.0186(3) Uani 1 1 d . . . . .
H17 H 0.128928 0.482230 0.523723 0.022 Uiso 1 1 calc R U . . .
C18 C 0.34591(19) 0.54871(10) 0.57003(8) 0.0193(3) Uani 1 1 d . . . . .
H18 H 0.351525 0.529290 0.609969 0.023 Uiso 1 1 calc R U . . .
C19 C 0.46909(19) 0.60622(10) 0.56304(8) 0.0179(3) Uani 1 1 d . . . . .
H19 H 0.557586 0.628078 0.599005 0.021 Uiso 1 1 calc R U . . .
C20 C 0.46237(18) 0.63154(9) 0.50352(8) 0.0157(3) Uani 1 1 d . . . . .
C21 C 0.51621(18) 0.62810(9) 0.37150(8) 0.0151(3) Uani 1 1 d . . . . .
C22 C 0.55100(19) 0.58611(10) 0.30827(8) 0.0175(3) Uani 1 1 d . . . . .
H22 H 0.467942 0.562182 0.270194 0.021 Uiso 1 1 calc R U . . .
C23 C 0.7086(2) 0.57926(10) 0.30099(9) 0.0204(3) Uani 1 1 d . . . . .
H23 H 0.732743 0.549428 0.258043 0.024 Uiso 1 1 calc R U . . .
C24 C 0.83085(19) 0.61583(10) 0.35619(9) 0.0210(3) Uani 1 1 d . . . . .
H24 H 0.938161 0.612054 0.350492 0.025 Uiso 1 1 calc R U . . .
C25 C 0.79646(19) 0.65804(10) 0.41988(8) 0.0185(3) Uani 1 1 d . . . . .
H25 H 0.879667 0.683068 0.457706 0.022 Uiso 1 1 calc R U . . .
C26 C 0.63928(18) 0.66296(9) 0.42723(8) 0.0159(3) Uani 1 1 d . . . . .
N3 N -0.2437(2) -0.25623(9) 0.22941(8) 0.0309(4) Uani 1 1 d . . . . .
H3A H -0.291985 -0.299403 0.240502 0.037 Uiso 1 1 calc R U . . .
H3B H -0.226711 -0.262259 0.187080 0.037 Uiso 1 1 calc R U . . .
N4 N -0.17510(18) -0.08410(10) 0.46438(8) 0.0265(3) Uani 1 1 d . . . . .
H4A H -0.215034 -0.128648 0.476192 0.032 Uiso 1 1 calc R U . . .
H4B H -0.140888 -0.035397 0.495875 0.032 Uiso 1 1 calc R U . . .
C31 C -0.07505(18) -0.02936(10) 0.30923(8) 0.0186(3) Uani 1 1 d . . . . .
C32 C -0.1209(2) -0.10869(10) 0.26103(8) 0.0208(3) Uani 1 1 d . . . . .
H32 H -0.102372 -0.115792 0.215310 0.025 Uiso 1 1 calc R U . . .
C33 C -0.1939(2) -0.17786(10) 0.27916(9) 0.0228(3) Uani 1 1 d . . . . .
C34 C -0.2202(2) -0.16773(11) 0.34609(9) 0.0228(3) Uani 1 1 d . . . . .
H34 H -0.275324 -0.213555 0.358002 0.027 Uiso 1 1 calc R U . . .
C35 C -0.16603(19) -0.09070(11) 0.39567(9) 0.0207(3) Uani 1 1 d . . . . .
C36 C -0.09341(18) -0.02157(10) 0.37733(8) 0.0187(3) Uani 1 1 d . . . . .
H36 H -0.056339 0.030983 0.411348 0.022 Uiso 1 1 calc R U . . .
C37 C 0.01892(18) 0.04224(10) 0.28970(8) 0.0178(3) Uani 1 1 d . . . . .
C38 C 0.21148(19) 0.15481(10) 0.25618(9) 0.0216(3) Uani 1 1 d . . . . .
H38 H 0.284085 0.197808 0.243543 0.026 Uiso 1 1 calc R U . . .
C39 C -0.02520(19) 0.04631(10) 0.21463(8) 0.0187(3) Uani 1 1 d . . . . .
C40 C -0.1637(2) 0.00754(10) 0.16879(9) 0.0227(3) Uani 1 1 d . . . . .
H40 H -0.241885 -0.028140 0.181383 0.027 Uiso 1 1 calc R U . . .
C41 C -0.1869(2) 0.02145(11) 0.10413(9) 0.0276(4) Uani 1 1 d . . . . .
H41 H -0.280965 -0.005720 0.072548 0.033 Uiso 1 1 calc R U . . .
C42 C -0.0757(2) 0.07400(12) 0.08507(9) 0.0285(4) Uani 1 1 d . . . . .
H42 H -0.090748 0.080345 0.039953 0.034 Uiso 1 1 calc R U . . .
C43 C 0.0587(2) 0.11766(11) 0.13227(9) 0.0247(4) Uani 1 1 d . . . . .
H43 H 0.133237 0.156152 0.120494 0.030 Uiso 1 1 calc R U . . .
C44 C 0.08192(19) 0.10405(10) 0.19666(9) 0.0209(3) Uani 1 1 d . . . . .
C45 C 0.01316(19) 0.13612(10) 0.33003(8) 0.0187(3) Uani 1 1 d . . . . .
C46 C -0.0916(2) 0.16652(10) 0.37348(8) 0.0208(3) Uani 1 1 d . . . . .
H46 H -0.165772 0.127692 0.385064 0.025 Uiso 1 1 calc R U . . .
C47 C -0.0881(2) 0.25433(11) 0.40031(9) 0.0247(4) Uani 1 1 d . . . . .
H47 H -0.158770 0.274829 0.430666 0.030 Uiso 1 1 calc R U . . .
C48 C 0.0175(2) 0.31115(11) 0.38276(9) 0.0259(4) Uani 1 1 d . . . . .
H48 H 0.019752 0.370619 0.401183 0.031 Uiso 1 1 calc R U . . .
C49 C 0.1207(2) 0.28140(11) 0.33816(9) 0.0242(4) Uani 1 1 d . . . . .
H49 H 0.192547 0.320566 0.325758 0.029 Uiso 1 1 calc R U . . .
C50 C 0.11878(19) 0.19472(10) 0.31180(8) 0.0203(3) Uani 1 1 d . . . . .
C51 C 0.19640(19) 0.03090(10) 0.29969(8) 0.0187(3) Uani 1 1 d . . . . .
C52 C 0.2582(2) -0.03193(10) 0.32492(8) 0.0205(3) Uani 1 1 d . . . . .
H52 H 0.190167 -0.072009 0.338158 0.025 Uiso 1 1 calc R U . . .
C53 C 0.4207(2) -0.03540(11) 0.33055(8) 0.0234(4) Uani 1 1 d . . . . .
H53 H 0.463863 -0.077345 0.348632 0.028 Uiso 1 1 calc R U . . .
C54 C 0.5200(2) 0.02188(12) 0.30997(9) 0.0259(4) Uani 1 1 d . . . . .
H54 H 0.630128 0.017673 0.312552 0.031 Uiso 1 1 calc R U . . .
C55 C 0.4592(2) 0.08557(11) 0.28553(9) 0.0243(4) Uani 1 1 d . . . . .
H55 H 0.527290 0.125255 0.271932 0.029 Uiso 1 1 calc R U . . .
C56 C 0.2978(2) 0.09023(10) 0.28133(8) 0.0205(3) Uani 1 1 d . . . . .
N5 N 0.6371(2) -0.00296(10) -0.07229(8) 0.0339(4) Uani 1 1 d . . . . .
H5A H 0.649940 -0.040728 -0.109710 0.041 Uiso 1 1 calc R U . . .
H5B H 0.631824 -0.017927 -0.034316 0.041 Uiso 1 1 calc R U . . .
N6 N 0.6054(2) 0.20785(10) -0.19750(8) 0.0325(4) Uani 1 1 d . . . . .
H6A H 0.625749 0.171705 -0.234245 0.039 Uiso 1 1 calc R U . . .
H6B H 0.586229 0.258851 -0.198995 0.039 Uiso 1 1 calc R U . . .
C61 C 0.57381(19) 0.22211(11) -0.01659(9) 0.0213(3) Uani 1 1 d . . . . .
C62 C 0.5936(2) 0.13954(11) -0.01500(9) 0.0233(4) Uani 1 1 d . . . . .
H62 H 0.585575 0.123019 0.025695 0.028 Uiso 1 1 calc R U . . .
C63 C 0.6252(2) 0.08075(11) -0.07318(9) 0.0253(4) Uani 1 1 d . . . . .
C64 C 0.6337(2) 0.10388(11) -0.13332(9) 0.0272(4) Uani 1 1 d . . . . .
H64 H 0.659906 0.065001 -0.172031 0.033 Uiso 1 1 calc R U . . .
C65 C 0.6036(2) 0.18419(11) -0.13662(9) 0.0244(4) Uani 1 1 d . . . . .
C66 C 0.5758(2) 0.24302(11) -0.07834(9) 0.0227(3) Uani 1 1 d . . . . .
H66 H 0.557904 0.298247 -0.080672 0.027 Uiso 1 1 calc R U . . .
C67 C 0.5191(2) 0.28513(11) 0.04156(8) 0.0219(3) Uani 1 1 d . . . . .
C68 C 0.3849(2) 0.38937(12) 0.13039(9) 0.0285(4) Uani 1 1 d . . . . .
H68 H 0.334225 0.429009 0.164237 0.034 Uiso 1 1 calc R U . . .
C69 C 0.5606(2) 0.27945(11) 0.11623(8) 0.0222(3) Uani 1 1 d . . . . .
C70 C 0.6712(2) 0.23490(11) 0.14186(9) 0.0230(3) Uani 1 1 d . . . . .
H70 H 0.728074 0.200203 0.111695 0.028 Uiso 1 1 calc R U . . .
C71 C 0.6989(2) 0.24101(11) 0.21190(9) 0.0257(4) Uani 1 1 d . . . . .
H71 H 0.772194 0.209017 0.228903 0.031 Uiso 1 1 calc R U . . .
C72 C 0.6201(2) 0.29339(11) 0.25673(9) 0.0273(4) Uani 1 1 d . . . . .
H72 H 0.639348 0.296993 0.304245 0.033 Uiso 1 1 calc R U . . .
C73 C 0.5132(2) 0.34061(11) 0.23235(9) 0.0272(4) Uani 1 1 d . . . . .
H73 H 0.460412 0.377201 0.263139 0.033 Uiso 1 1 calc R U . . .
C74 C 0.4841(2) 0.33404(11) 0.16288(9) 0.0253(4) Uani 1 1 d . . . . .
C75 C 0.5771(2) 0.38133(11) 0.05124(8) 0.0235(4) Uani 1 1 d . . . . .
C76 C 0.6974(2) 0.41623(11) 0.02354(9) 0.0255(4) Uani 1 1 d . . . . .
H76 H 0.755686 0.380142 -0.004871 0.031 Uiso 1 1 calc R U . . .
C77 C 0.7333(2) 0.50489(12) 0.03739(10) 0.0306(4) Uani 1 1 d . . . . .
H77 H 0.813135 0.528571 0.016897 0.037 Uiso 1 1 calc R U . . .
C78 C 0.6532(2) 0.55779(12) 0.08057(10) 0.0331(4) Uani 1 1 d . . . . .
H78 H 0.676723 0.617728 0.089158 0.040 Uiso 1 1 calc R U . . .
C79 C 0.5380(2) 0.52337(12) 0.11159(9) 0.0315(4) Uani 1 1 d . . . . .
H79 H 0.484957 0.559760 0.142404 0.038 Uiso 1 1 calc R U . . .
C80 C 0.5010(2) 0.43571(11) 0.09734(9) 0.0268(4) Uani 1 1 d . . . . .
C81 C 0.3350(2) 0.27345(11) 0.02519(9) 0.0238(4) Uani 1 1 d . . . . .
C82 C 0.2402(2) 0.21306(12) -0.03047(9) 0.0275(4) Uani 1 1 d . . . . .
H82 H 0.287441 0.174932 -0.062650 0.033 Uiso 1 1 calc R U . . .
C83 C 0.0754(2) 0.20900(13) -0.03858(11) 0.0338(4) Uani 1 1 d . . . . .
H83 H 0.010140 0.167657 -0.076306 0.041 Uiso 1 1 calc R U . . .
C84 C 0.0064(2) 0.26474(14) 0.00789(12) 0.0382(5) Uani 1 1 d . . . . .
H84 H -0.105985 0.261742 0.001844 0.046 Uiso 1 1 calc R U . . .
C85 C 0.1013(2) 0.32545(13) 0.06371(11) 0.0352(4) Uani 1 1 d . . . . .
H85 H 0.053930 0.364025 0.095505 0.042 Uiso 1 1 calc R U . . .
C86 C 0.2646(2) 0.32895(12) 0.07231(9) 0.0278(4) Uani 1 1 d . . . . .
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'
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
C3 N1 H1A 120.0 . . ?
C3 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C5 N2 H2A 120.0 . . ?
C5 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C6 C1 C2 118.96(14) . . ?
C6 C1 C7 121.60(13) . . ?
C2 C1 C7 119.01(14) . . ?
C1 C2 C3 120.74(15) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 N1 120.85(15) . . ?
C4 C3 C2 119.52(15) . . ?
N1 C3 C2 119.55(15) . . ?
C3 C4 C5 120.19(15) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N2 C5 C4 120.13(15) . . ?
N2 C5 C6 120.04(15) . . ?
C4 C5 C6 119.80(15) . . ?
C1 C6 C5 120.48(15) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C1 C7 C21 108.72(12) . . ?
C1 C7 C9 115.92(12) . . ?
C21 C7 C9 107.14(12) . . ?
C1 C7 C15 118.77(13) . . ?
C21 C7 C15 105.45(11) . . ?
C9 C7 C15 99.76(11) . . ?
C26 C8 C14 107.62(12) . . ?
C26 C8 C20 106.20(12) . . ?
C14 C8 C20 103.33(12) . . ?
C26 C8 H8 113.0 . . ?
C14 C8 H8 113.0 . . ?
C20 C8 H8 113.0 . . ?
C10 C9 C14 118.98(14) . . ?
C10 C9 C7 127.06(14) . . ?
C14 C9 C7 113.28(13) . . ?
C9 C10 C11 119.74(15) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 121.00(15) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 119.71(15) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 119.41(15) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C9 121.02(14) . . ?
C13 C14 C8 124.75(14) . . ?
C9 C14 C8 113.74(13) . . ?
C16 C15 C20 118.46(14) . . ?
C16 C15 C7 128.12(13) . . ?
C20 C15 C7 113.02(13) . . ?
C15 C16 C17 119.89(14) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.97(15) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 119.43(14) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 119.75(14) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C15 121.25(14) . . ?
C19 C20 C8 124.53(14) . . ?
C15 C20 C8 113.96(13) . . ?
C22 C21 C26 119.78(14) . . ?
C22 C21 C7 125.24(14) . . ?
C26 C21 C7 114.93(13) . . ?
C21 C22 C23 119.54(15) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 120.41(15) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.24(15) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 119.09(15) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C21 120.90(14) . . ?
C25 C26 C8 126.15(14) . . ?
C21 C26 C8 112.92(13) . . ?
C33 N3 H3A 120.0 . . ?
C33 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C35 N4 H4A 120.0 . . ?
C35 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C32 C31 C36 118.73(15) . . ?
C32 C31 C37 119.46(14) . . ?
C36 C31 C37 120.98(14) . . ?
C31 C32 C33 120.88(15) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 119.64(15) . . ?
C34 C33 N3 120.42(15) . . ?
C32 C33 N3 119.93(16) . . ?
C33 C34 C35 120.13(15) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 N4 119.82(15) . . ?
C34 C35 C36 119.98(15) . . ?
N4 C35 C36 120.07(15) . . ?
C31 C36 C35 120.41(15) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C31 C37 C51 107.95(12) . . ?
C31 C37 C39 116.42(13) . . ?
C51 C37 C39 106.37(12) . . ?
C31 C37 C45 118.61(13) . . ?
C51 C37 C45 105.78(12) . . ?
C39 C37 C45 100.65(12) . . ?
C56 C38 C50 106.95(13) . . ?
C56 C38 C44 106.37(13) . . ?
C50 C38 C44 103.66(13) . . ?
C56 C38 H38 113.0 . . ?
C50 C38 H38 113.0 . . ?
C44 C38 H38 113.0 . . ?
C40 C39 C44 118.90(15) . . ?
C40 C39 C37 127.12(15) . . ?
C44 C39 C37 113.52(14) . . ?
C39 C40 C41 119.39(16) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C42 C41 C40 121.27(16) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 C43 119.78(16) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C44 C43 C42 118.97(16) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
C43 C44 C39 121.39(15) . . ?
C43 C44 C38 124.75(15) . . ?
C39 C44 C38 113.56(14) . . ?
C46 C45 C50 118.99(15) . . ?
C46 C45 C37 128.30(15) . . ?
C50 C45 C37 112.29(14) . . ?
C45 C46 C47 120.20(16) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C48 C47 C46 120.22(16) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C49 120.07(16) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 120.06(16) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C45 120.44(16) . . ?
C49 C50 C38 124.56(15) . . ?
C45 C50 C38 114.61(14) . . ?
C52 C51 C56 119.85(15) . . ?
C52 C51 C37 125.33(15) . . ?
C56 C51 C37 114.82(14) . . ?
C53 C52 C51 119.33(16) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C54 C53 C52 120.56(15) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 120.33(16) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C56 C55 C54 119.12(16) . . ?
C56 C55 H55 120.4 . . ?
C54 C55 H55 120.4 . . ?
C55 C56 C51 120.74(15) . . ?
C55 C56 C38 126.33(15) . . ?
C51 C56 C38 112.91(14) . . ?
C63 N5 H5A 120.0 . . ?
C63 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C65 N6 H6A 120.0 . . ?
C65 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C62 C61 C66 118.58(16) . . ?
C62 C61 C67 122.70(15) . . ?
C66 C61 C67 117.67(15) . . ?
C61 C62 C63 120.39(16) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
C64 C63 N5 119.66(16) . . ?
C64 C63 C62 120.14(16) . . ?
N5 C63 C62 120.05(17) . . ?
C63 C64 C65 119.71(16) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
C64 C65 C66 119.92(16) . . ?
C64 C65 N6 120.78(16) . . ?
C66 C65 N6 119.27(16) . . ?
C65 C66 C61 121.06(16) . . ?
C65 C66 H66 119.5 . . ?
C61 C66 H66 119.5 . . ?
C61 C67 C81 106.94(13) . . ?
C61 C67 C69 119.57(14) . . ?
C81 C67 C69 105.85(13) . . ?
C61 C67 C75 116.40(14) . . ?
C81 C67 C75 105.99(13) . . ?
C69 C67 C75 100.95(13) . . ?
C86 C68 C80 106.74(14) . . ?
C86 C68 C74 106.49(14) . . ?
C80 C68 C74 104.26(15) . . ?
C86 C68 H68 112.9 . . ?
C80 C68 H68 112.9 . . ?
C74 C68 H68 112.9 . . ?
C70 C69 C74 118.55(15) . . ?
C70 C69 C67 128.15(15) . . ?
C74 C69 C67 112.99(14) . . ?
C69 C70 C71 120.14(16) . . ?
C69 C70 H70 119.9 . . ?
C71 C70 H70 119.9 . . ?
C72 C71 C70 120.48(16) . . ?
C72 C71 H71 119.8 . . ?
C70 C71 H71 119.8 . . ?
C71 C72 C73 120.14(16) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 H72 119.9 . . ?
C74 C73 C72 119.57(17) . . ?
C74 C73 H73 120.2 . . ?
C72 C73 H73 120.2 . . ?
C73 C74 C69 121.03(16) . . ?
C73 C74 C68 124.95(16) . . ?
C69 C74 C68 113.71(15) . . ?
C76 C75 C80 119.04(16) . . ?
C76 C75 C67 127.66(16) . . ?
C80 C75 C67 113.16(16) . . ?
C75 C76 C77 120.04(17) . . ?
C75 C76 H76 120.0 . . ?
C77 C76 H76 120.0 . . ?
C78 C77 C76 120.35(19) . . ?
C78 C77 H77 119.8 . . ?
C76 C77 H77 119.8 . . ?
C77 C78 C79 120.00(17) . . ?
C77 C78 H78 120.0 . . ?
C79 C78 H78 120.0 . . ?
C80 C79 C78 119.76(18) . . ?
C80 C79 H79 120.1 . . ?
C78 C79 H79 120.1 . . ?
C79 C80 C75 120.64(18) . . ?
C79 C80 C68 125.47(17) . . ?
C75 C80 C68 113.84(16) . . ?
C82 C81 C86 119.87(16) . . ?
C82 C81 C67 125.47(15) . . ?
C86 C81 C67 114.65(15) . . ?
C81 C82 C83 119.45(17) . . ?
C81 C82 H82 120.3 . . ?
C83 C82 H82 120.3 . . ?
C84 C83 C82 120.42(18) . . ?
C84 C83 H83 119.8 . . ?
C82 C83 H83 119.8 . . ?
C83 C84 C85 120.23(18) . . ?
C83 C84 H84 119.9 . . ?
C85 C84 H84 119.9 . . ?
C86 C85 C84 119.46(18) . . ?
C86 C85 H85 120.3 . . ?
C84 C85 H85 120.3 . . ?
C85 C86 C81 120.56(18) . . ?
C85 C86 C68 126.47(17) . . ?
C81 C86 C68 112.96(16) . . ?
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
N1 C3 1.400(2) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N2 C5 1.392(2) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
C1 C6 1.393(2) . ?
C1 C2 1.397(2) . ?
C1 C7 1.525(2) . ?
C2 C3 1.402(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(2) . ?
C4 C5 1.394(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(2) . ?
C6 H6 0.9500 . ?
C7 C21 1.544(2) . ?
C7 C9 1.554(2) . ?
C7 C15 1.557(2) . ?
C8 C26 1.511(2) . ?
C8 C14 1.524(2) . ?
C8 C20 1.527(2) . ?
C8 H8 1.0000 . ?
C9 C10 1.388(2) . ?
C9 C14 1.409(2) . ?
C10 C11 1.393(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(2) . ?
C13 H13 0.9500 . ?
C15 C16 1.388(2) . ?
C15 C20 1.406(2) . ?
C16 C17 1.398(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(2) . ?
C19 H19 0.9500 . ?
C21 C22 1.387(2) . ?
C21 C26 1.398(2) . ?
C22 C23 1.394(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(2) . ?
C25 H25 0.9500 . ?
N3 C33 1.402(2) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
N4 C35 1.396(2) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
C31 C32 1.396(2) . ?
C31 C36 1.399(2) . ?
C31 C37 1.526(2) . ?
C32 C33 1.398(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(2) . ?
C34 C35 1.390(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.399(2) . ?
C36 H36 0.9500 . ?
C37 C51 1.547(2) . ?
C37 C39 1.554(2) . ?
C37 C45 1.560(2) . ?
C38 C56 1.515(2) . ?
C38 C50 1.525(2) . ?
C38 C44 1.526(2) . ?
C38 H38 1.0000 . ?
C39 C40 1.389(2) . ?
C39 C44 1.403(2) . ?
C40 C41 1.394(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.382(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.394(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(2) . ?
C43 H43 0.9500 . ?
C45 C46 1.388(2) . ?
C45 C50 1.408(2) . ?
C46 C47 1.401(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.381(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.390(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.385(2) . ?
C49 H49 0.9500 . ?
C51 C52 1.393(2) . ?
C51 C56 1.396(2) . ?
C52 C53 1.392(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.387(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.394(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.387(2) . ?
C55 H55 0.9500 . ?
N5 C63 1.397(2) . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N6 C65 1.401(2) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
C61 C62 1.396(2) . ?
C61 C66 1.396(2) . ?
C61 C67 1.524(2) . ?
C62 C63 1.404(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.389(3) . ?
C64 C65 1.390(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.394(2) . ?
C66 H66 0.9500 . ?
C67 C81 1.551(2) . ?
C67 C69 1.552(2) . ?
C67 C75 1.561(2) . ?
C68 C86 1.518(3) . ?
C68 C80 1.523(3) . ?
C68 C74 1.526(2) . ?
C68 H68 1.0000 . ?
C69 C70 1.389(2) . ?
C69 C74 1.413(2) . ?
C70 C71 1.397(2) . ?
C70 H70 0.9500 . ?
C71 C72 1.386(3) . ?
C71 H71 0.9500 . ?
C72 C73 1.388(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.385(2) . ?
C73 H73 0.9500 . ?
C75 C76 1.384(3) . ?
C75 C80 1.403(2) . ?
C76 C77 1.403(3) . ?
C76 H76 0.9500 . ?
C77 C78 1.379(3) . ?
C77 H77 0.9500 . ?
C78 C79 1.392(3) . ?
C78 H78 0.9500 . ?
C79 C80 1.388(3) . ?
C79 H79 0.9500 . ?
C81 C82 1.392(3) . ?
C81 C86 1.395(2) . ?
C82 C83 1.394(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.382(3) . ?
C83 H83 0.9500 . ?
C84 C85 1.396(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.382(3) . ?
C85 H85 0.9500 . ?
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
C6 C1 C2 C3 3.5(2) . . . . ?
C7 C1 C2 C3 176.13(14) . . . . ?
C1 C2 C3 C4 1.3(2) . . . . ?
C1 C2 C3 N1 178.06(15) . . . . ?
N1 C3 C4 C5 -179.94(15) . . . . ?
C2 C3 C4 C5 -3.2(2) . . . . ?
C3 C4 C5 N2 -177.71(15) . . . . ?
C3 C4 C5 C6 0.3(2) . . . . ?
C2 C1 C6 C5 -6.5(2) . . . . ?
C7 C1 C6 C5 -178.88(14) . . . . ?
N2 C5 C6 C1 -177.36(15) . . . . ?
C4 C5 C6 C1 4.6(2) . . . . ?
C6 C1 C7 C21 90.74(16) . . . . ?
C2 C1 C7 C21 -81.67(16) . . . . ?
C6 C1 C7 C9 -148.54(14) . . . . ?
C2 C1 C7 C9 39.05(19) . . . . ?
C6 C1 C7 C15 -29.7(2) . . . . ?
C2 C1 C7 C15 157.86(13) . . . . ?
C1 C7 C9 C10 18.2(2) . . . . ?
C21 C7 C9 C10 139.73(15) . . . . ?
C15 C7 C9 C10 -110.64(16) . . . . ?
C1 C7 C9 C14 -171.47(13) . . . . ?
C21 C7 C9 C14 -49.91(16) . . . . ?
C15 C7 C9 C14 59.72(15) . . . . ?
C14 C9 C10 C11 3.1(2) . . . . ?
C7 C9 C10 C11 173.00(15) . . . . ?
C9 C10 C11 C12 0.2(2) . . . . ?
C10 C11 C12 C13 -3.0(3) . . . . ?
C11 C12 C13 C14 2.4(2) . . . . ?
C12 C13 C14 C9 1.0(2) . . . . ?
C12 C13 C14 C8 -170.48(15) . . . . ?
C10 C9 C14 C13 -3.7(2) . . . . ?
C7 C9 C14 C13 -174.95(13) . . . . ?
C10 C9 C14 C8 168.61(13) . . . . ?
C7 C9 C14 C8 -2.61(18) . . . . ?
C26 C8 C14 C13 -131.63(15) . . . . ?
C20 C8 C14 C13 116.28(16) . . . . ?
C26 C8 C14 C9 56.36(16) . . . . ?
C20 C8 C14 C9 -55.74(16) . . . . ?
C1 C7 C15 C16 -14.8(2) . . . . ?
C21 C7 C15 C16 -136.88(15) . . . . ?
C9 C7 C15 C16 112.15(16) . . . . ?
C1 C7 C15 C20 172.69(13) . . . . ?
C21 C7 C15 C20 50.57(16) . . . . ?
C9 C7 C15 C20 -60.40(15) . . . . ?
C20 C15 C16 C17 -5.3(2) . . . . ?
C7 C15 C16 C17 -177.45(14) . . . . ?
C15 C16 C17 C18 1.7(2) . . . . ?
C16 C17 C18 C19 2.2(2) . . . . ?
C17 C18 C19 C20 -2.5(2) . . . . ?
C18 C19 C20 C15 -1.2(2) . . . . ?
C18 C19 C20 C8 172.71(14) . . . . ?
C16 C15 C20 C19 5.1(2) . . . . ?
C7 C15 C20 C19 178.40(13) . . . . ?
C16 C15 C20 C8 -169.45(13) . . . . ?
C7 C15 C20 C8 3.89(18) . . . . ?
C26 C8 C20 C19 127.62(15) . . . . ?
C14 C8 C20 C19 -119.25(15) . . . . ?
C26 C8 C20 C15 -58.08(16) . . . . ?
C14 C8 C20 C15 55.05(16) . . . . ?
C1 C7 C21 C22 -5.2(2) . . . . ?
C9 C7 C21 C22 -131.14(15) . . . . ?
C15 C7 C21 C22 123.23(15) . . . . ?
C1 C7 C21 C26 177.34(13) . . . . ?
C9 C7 C21 C26 51.35(16) . . . . ?
C15 C7 C21 C26 -54.27(16) . . . . ?
C26 C21 C22 C23 -0.1(2) . . . . ?
C7 C21 C22 C23 -177.50(14) . . . . ?
C21 C22 C23 C24 -1.4(2) . . . . ?
C22 C23 C24 C25 1.5(2) . . . . ?
C23 C24 C25 C26 0.0(2) . . . . ?
C24 C25 C26 C21 -1.5(2) . . . . ?
C24 C25 C26 C8 176.22(14) . . . . ?
C22 C21 C26 C25 1.6(2) . . . . ?
C7 C21 C26 C25 179.25(13) . . . . ?
C22 C21 C26 C8 -176.42(13) . . . . ?
C7 C21 C26 C8 1.24(18) . . . . ?
C14 C8 C26 C25 126.76(16) . . . . ?
C20 C8 C26 C25 -123.10(16) . . . . ?
C14 C8 C26 C21 -55.34(16) . . . . ?
C20 C8 C26 C21 54.79(16) . . . . ?
C36 C31 C32 C33 4.3(2) . . . . ?
C37 C31 C32 C33 173.93(14) . . . . ?
C31 C32 C33 C34 -0.4(2) . . . . ?
C31 C32 C33 N3 177.92(15) . . . . ?
C32 C33 C34 C35 -3.7(2) . . . . ?
N3 C33 C34 C35 177.95(15) . . . . ?
C33 C34 C35 N4 -172.05(15) . . . . ?
C33 C34 C35 C36 3.9(2) . . . . ?
C32 C31 C36 C35 -4.1(2) . . . . ?
C37 C31 C36 C35 -173.60(14) . . . . ?
C34 C35 C36 C31 0.1(2) . . . . ?
N4 C35 C36 C31 176.02(14) . . . . ?
C32 C31 C37 C51 -83.35(17) . . . . ?
C36 C31 C37 C51 86.02(17) . . . . ?
C32 C31 C37 C39 36.1(2) . . . . ?
C36 C31 C37 C39 -154.52(14) . . . . ?
C32 C31 C37 C45 156.50(14) . . . . ?
C36 C31 C37 C45 -34.1(2) . . . . ?
C31 C37 C39 C40 17.9(2) . . . . ?
C51 C37 C39 C40 138.20(16) . . . . ?
C45 C37 C39 C40 -111.70(17) . . . . ?
C31 C37 C39 C44 -169.96(13) . . . . ?
C51 C37 C39 C44 -49.66(17) . . . . ?
C45 C37 C39 C44 60.43(16) . . . . ?
C44 C39 C40 C41 5.1(2) . . . . ?
C37 C39 C40 C41 176.90(15) . . . . ?
C39 C40 C41 C42 -0.9(3) . . . . ?
C40 C41 C42 C43 -3.4(3) . . . . ?
C41 C42 C43 C44 3.2(3) . . . . ?
C42 C43 C44 C39 1.2(2) . . . . ?
C42 C43 C44 C38 -172.18(16) . . . . ?
C40 C39 C44 C43 -5.4(2) . . . . ?
C37 C39 C44 C43 -178.21(14) . . . . ?
C40 C39 C44 C38 168.68(14) . . . . ?
C37 C39 C44 C38 -4.16(19) . . . . ?
C56 C38 C44 C43 -127.98(17) . . . . ?
C50 C38 C44 C43 119.43(17) . . . . ?
C56 C38 C44 C39 58.20(18) . . . . ?
C50 C38 C44 C39 -54.39(17) . . . . ?
C31 C37 C45 C46 -14.3(2) . . . . ?
C51 C37 C45 C46 -135.52(16) . . . . ?
C39 C37 C45 C46 113.93(17) . . . . ?
C31 C37 C45 C50 173.37(13) . . . . ?
C51 C37 C45 C50 52.12(16) . . . . ?
C39 C37 C45 C50 -58.44(16) . . . . ?
C50 C45 C46 C47 -2.0(2) . . . . ?
C37 C45 C46 C47 -173.89(15) . . . . ?
C45 C46 C47 C48 1.1(2) . . . . ?
C46 C47 C48 C49 0.2(2) . . . . ?
C47 C48 C49 C50 -0.7(2) . . . . ?
C48 C49 C50 C45 -0.2(2) . . . . ?
C48 C49 C50 C38 172.26(15) . . . . ?
C46 C45 C50 C49 1.5(2) . . . . ?
C37 C45 C50 C49 174.69(14) . . . . ?
C46 C45 C50 C38 -171.66(14) . . . . ?
C37 C45 C50 C38 1.49(19) . . . . ?
C56 C38 C50 C49 131.11(16) . . . . ?
C44 C38 C50 C49 -116.72(17) . . . . ?
C56 C38 C50 C45 -56.02(17) . . . . ?
C44 C38 C50 C45 56.15(17) . . . . ?
C31 C37 C51 C52 -2.5(2) . . . . ?
C39 C37 C51 C52 -128.11(16) . . . . ?
C45 C37 C51 C52 125.45(16) . . . . ?
C31 C37 C51 C56 177.70(13) . . . . ?
C39 C37 C51 C56 52.07(17) . . . . ?
C45 C37 C51 C56 -54.38(17) . . . . ?
C56 C51 C52 C53 -0.9(2) . . . . ?
C37 C51 C52 C53 179.26(15) . . . . ?
C51 C52 C53 C54 -1.3(2) . . . . ?
C52 C53 C54 C55 2.2(3) . . . . ?
C53 C54 C55 C56 -0.7(3) . . . . ?
C54 C55 C56 C51 -1.5(2) . . . . ?
C54 C55 C56 C38 179.99(16) . . . . ?
C52 C51 C56 C55 2.4(2) . . . . ?
C37 C51 C56 C55 -177.79(15) . . . . ?
C52 C51 C56 C38 -178.96(14) . . . . ?
C37 C51 C56 C38 0.9(2) . . . . ?
C50 C38 C56 C55 -127.19(17) . . . . ?
C44 C38 C56 C55 122.51(18) . . . . ?
C50 C38 C56 C51 54.23(18) . . . . ?
C44 C38 C56 C51 -56.07(18) . . . . ?
C66 C61 C62 C63 4.1(2) . . . . ?
C67 C61 C62 C63 172.18(15) . . . . ?
C61 C62 C63 C64 -1.4(3) . . . . ?
C61 C62 C63 N5 -176.87(16) . . . . ?
N5 C63 C64 C65 172.61(17) . . . . ?
C62 C63 C64 C65 -2.9(3) . . . . ?
C63 C64 C65 C66 4.3(3) . . . . ?
C63 C64 C65 N6 -177.53(16) . . . . ?
C64 C65 C66 C61 -1.5(3) . . . . ?
N6 C65 C66 C61 -179.69(16) . . . . ?
C62 C61 C66 C65 -2.7(2) . . . . ?
C67 C61 C66 C65 -171.35(15) . . . . ?
C62 C61 C67 C81 -90.18(18) . . . . ?
C66 C61 C67 C81 77.95(18) . . . . ?
C62 C61 C67 C69 29.9(2) . . . . ?
C66 C61 C67 C69 -161.97(15) . . . . ?
C62 C61 C67 C75 151.61(15) . . . . ?
C66 C61 C67 C75 -40.3(2) . . . . ?
C61 C67 C69 C70 14.7(3) . . . . ?
C81 C67 C69 C70 135.34(18) . . . . ?
C75 C67 C69 C70 -114.37(19) . . . . ?
C61 C67 C69 C74 -171.90(15) . . . . ?
C81 C67 C69 C74 -51.27(18) . . . . ?
C75 C67 C69 C74 59.01(18) . . . . ?
C74 C69 C70 C71 3.4(3) . . . . ?
C67 C69 C70 C71 176.42(16) . . . . ?
C69 C70 C71 C72 -2.0(3) . . . . ?
C70 C71 C72 C73 -0.3(3) . . . . ?
C71 C72 C73 C74 1.0(3) . . . . ?
C72 C73 C74 C69 0.5(3) . . . . ?
C72 C73 C74 C68 -172.67(17) . . . . ?
C70 C69 C74 C73 -2.7(3) . . . . ?
C67 C69 C74 C73 -176.75(16) . . . . ?
C70 C69 C74 C68 171.24(16) . . . . ?
C67 C69 C74 C68 -2.8(2) . . . . ?
C86 C68 C74 C73 -128.98(19) . . . . ?
C80 C68 C74 C73 118.37(19) . . . . ?
C86 C68 C74 C69 57.4(2) . . . . ?
C80 C68 C74 C69 -55.26(19) . . . . ?
C61 C67 C75 C76 -14.7(2) . . . . ?
C81 C67 C75 C76 -133.41(17) . . . . ?
C69 C67 C75 C76 116.41(18) . . . . ?
C61 C67 C75 C80 169.64(14) . . . . ?
C81 C67 C75 C80 50.92(18) . . . . ?
C69 C67 C75 C80 -59.26(17) . . . . ?
C80 C75 C76 C77 -5.0(2) . . . . ?
C67 C75 C76 C77 179.57(15) . . . . ?
C75 C76 C77 C78 2.4(2) . . . . ?
C76 C77 C78 C79 1.1(3) . . . . ?
C77 C78 C79 C80 -1.8(3) . . . . ?
C78 C79 C80 C75 -0.8(3) . . . . ?
C78 C79 C80 C68 176.37(16) . . . . ?
C76 C75 C80 C79 4.2(2) . . . . ?
C67 C75 C80 C79 -179.68(15) . . . . ?
C76 C75 C80 C68 -173.27(15) . . . . ?
C67 C75 C80 C68 2.8(2) . . . . ?
C86 C68 C80 C79 125.38(18) . . . . ?
C74 C68 C80 C79 -122.15(18) . . . . ?
C86 C68 C80 C75 -57.25(18) . . . . ?
C74 C68 C80 C75 55.22(18) . . . . ?
C61 C67 C81 C82 3.2(2) . . . . ?
C69 C67 C81 C82 -125.30(18) . . . . ?
C75 C67 C81 C82 128.02(18) . . . . ?
C61 C67 C81 C86 -177.69(15) . . . . ?
C69 C67 C81 C86 53.79(19) . . . . ?
C75 C67 C81 C86 -52.88(19) . . . . ?
C86 C81 C82 C83 0.2(3) . . . . ?
C67 C81 C82 C83 179.28(17) . . . . ?
C81 C82 C83 C84 0.4(3) . . . . ?
C82 C83 C84 C85 -0.3(3) . . . . ?
C83 C84 C85 C86 -0.4(3) . . . . ?
C84 C85 C86 C81 1.1(3) . . . . ?
C84 C85 C86 C68 -178.80(19) . . . . ?
C82 C81 C86 C85 -1.0(3) . . . . ?
C67 C81 C86 C85 179.86(17) . . . . ?
C82 C81 C86 C68 178.90(16) . . . . ?
C67 C81 C86 C68 -0.3(2) . . . . ?
C80 C68 C86 C85 -124.5(2) . . . . ?
C74 C68 C86 C85 124.5(2) . . . . ?
C80 C68 C86 C81 55.57(19) . . . . ?
C74 C68 C86 C81 -55.4(2) . . . . ?
