#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:37:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178434 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/55/4025510.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_4025510
loop_
_publ_author_name
'Lynsey J. Cotterill'
'Ross W. Harrington'
'William Clegg'
'Michael J. Hall'
_publ_section_title
;
 Thermal 1,3-Trityl Migrations in Diels-Alder Domino Reactions of
 1-Trityl-4-vinyl-1H-imidazoles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4604
_journal_page_last               4607
_journal_paper_doi               10.1021/jo100416c
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C34 H27 N3 O2'
_chemical_formula_sum            'C34 H27 N3 O2'
_chemical_formula_weight         509.59
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.145(4)
_cell_angle_beta                 100.369(4)
_cell_angle_gamma                96.303(4)
_cell_formula_units_Z            4
_cell_length_a                   10.3238(5)
_cell_length_b                   15.5018(7)
_cell_length_c                   16.2068(8)
_cell_measurement_reflns_used    6725
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.5068
_cell_measurement_theta_min      2.7598
_cell_volume                     2533.8(2)
_computing_cell_refinement
;
'Fri Dec 04 16:52:33 2009'
;
_computing_data_collection
;
'Fri Dec 04 16:52:33 2009'
;
_computing_data_reduction
;
'Fri Dec 04 16:52:33 2009'
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3968
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Oxford Diffraction Gemini A Ultra diffractometer'
_diffrn_measurement_method       'thick-slice ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube with Enhance optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0882
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22724
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.9753
_exptl_absorpt_correction_T_min  0.9720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Fri Dec 04 16:52:33 2009'
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.0055(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         8906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.845
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0363P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                5341
_reflns_number_total             8906
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jo100416c_si_004.cif
_cod_data_source_block           mjh16
_cod_database_code               4025510
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.64504(13) 0.00054(8) 0.28189(8) 0.0330(3) Uani 1 1 d . . .
O4 O 0.99738(14) 0.10939(8) 0.48121(8) 0.0316(3) Uani 1 1 d . . .
N4 N 0.83560(15) 0.06401(9) 0.36737(9) 0.0227(4) Uani 1 1 d . . .
N5 N 0.43262(15) 0.07771(9) 0.38700(9) 0.0230(4) Uani 1 1 d . . .
N6 N 0.47296(15) 0.20427(9) 0.46103(9) 0.0197(4) Uani 1 1 d . . .
C35 C 0.70475(19) 0.02416(11) 0.35101(12) 0.0230(5) Uani 1 1 d . . .
C36 C 0.65436(18) 0.02001(11) 0.43325(11) 0.0219(4) Uani 1 1 d . . .
H36A H 0.6115 -0.0397 0.4405 0.026 Uiso 1 1 calc R . .
C37 C 0.55798(18) 0.08543(11) 0.43509(11) 0.0193(4) Uani 1 1 d . . .
C38 C 0.58591(18) 0.16186(11) 0.48101(11) 0.0206(4) Uani 1 1 d . . .
C39 C 0.71173(19) 0.18838(11) 0.54130(11) 0.0233(5) Uani 1 1 d . . .
H39A H 0.6942 0.2231 0.5892 0.028 Uiso 1 1 calc R . .
H39B H 0.7752 0.2241 0.5133 0.028 Uiso 1 1 calc R . .
C40 C 0.76924(19) 0.10524(11) 0.57221(11) 0.0237(5) Uani 1 1 d . . .
H40A H 0.8582 0.1211 0.6069 0.028 Uiso 1 1 calc R . .
H40B H 0.7120 0.0755 0.6083 0.028 Uiso 1 1 calc R . .
C41 C 0.78070(18) 0.04264(11) 0.50105(11) 0.0219(4) Uani 1 1 d . . .
H41A H 0.8064 -0.0127 0.5263 0.026 Uiso 1 1 calc R . .
C42 C 0.8863(2) 0.07703(11) 0.45268(12) 0.0226(5) Uani 1 1 d . . .
C43 C 0.90997(19) 0.08773(11) 0.30280(11) 0.0231(5) Uani 1 1 d . . .
C44 C 1.0110(2) 0.04064(12) 0.28935(13) 0.0343(5) Uani 1 1 d . . .
H44A H 1.0310 -0.0077 0.3224 0.041 Uiso 1 1 calc R . .
C45 C 1.0822(2) 0.06413(14) 0.22799(14) 0.0414(6) Uani 1 1 d . . .
H45A H 1.1515 0.0318 0.2185 0.050 Uiso 1 1 calc R . .
C46 C 1.0535(2) 0.13484(13) 0.17967(13) 0.0369(5) Uani 1 1 d . . .
H46A H 1.1016 0.1498 0.1362 0.044 Uiso 1 1 calc R . .
C47 C 0.9562(2) 0.18294(13) 0.19445(12) 0.0335(5) Uani 1 1 d . . .
H47A H 0.9383 0.2325 0.1626 0.040 Uiso 1 1 calc R . .
C48 C 0.8836(2) 0.15890(12) 0.25646(12) 0.0302(5) Uani 1 1 d . . .
H48A H 0.8154 0.1919 0.2667 0.036 Uiso 1 1 calc R . .
C49 C 0.38609(19) 0.15015(11) 0.40389(11) 0.0225(4) Uani 1 1 d . . .
H49A H 0.3006 0.1637 0.3789 0.027 Uiso 1 1 calc R . .
C50 C 0.46263(18) 0.29726(11) 0.48511(11) 0.0201(4) Uani 1 1 d . . .
C51 C 0.59036(18) 0.34849(11) 0.46813(11) 0.0195(4) Uani 1 1 d . . .
C52 C 0.67155(19) 0.40640(11) 0.52651(12) 0.0233(4) Uani 1 1 d . . .
H52A H 0.6469 0.4172 0.5792 0.028 Uiso 1 1 calc R . .
C53 C 0.7884(2) 0.44885(12) 0.50895(12) 0.0276(5) Uani 1 1 d . . .
H53A H 0.8427 0.4888 0.5494 0.033 Uiso 1 1 calc R . .
C54 C 0.8259(2) 0.43334(12) 0.43355(12) 0.0290(5) Uani 1 1 d . . .
H54A H 0.9065 0.4620 0.4221 0.035 Uiso 1 1 calc R . .
C55 C 0.7464(2) 0.37610(12) 0.37410(12) 0.0280(5) Uani 1 1 d . . .
H55A H 0.7716 0.3658 0.3215 0.034 Uiso 1 1 calc R . .
C56 C 0.6301(2) 0.33396(12) 0.39160(11) 0.0247(5) Uani 1 1 d . . .
H56A H 0.5760 0.2943 0.3508 0.030 Uiso 1 1 calc R . .
C57 C 0.44506(18) 0.30654(11) 0.57696(11) 0.0196(4) Uani 1 1 d . . .
C58 C 0.45207(19) 0.23925(12) 0.63213(11) 0.0258(5) Uani 1 1 d . . .
H58A H 0.4682 0.1836 0.6135 0.031 Uiso 1 1 calc R . .
C59 C 0.4356(2) 0.25281(13) 0.71473(12) 0.0313(5) Uani 1 1 d . . .
H59A H 0.4399 0.2061 0.7518 0.038 Uiso 1 1 calc R . .
C60 C 0.4134(2) 0.33238(13) 0.74284(12) 0.0312(5) Uani 1 1 d . . .
H60A H 0.4045 0.3415 0.7996 0.037 Uiso 1 1 calc R . .
C61 C 0.40405(19) 0.39991(13) 0.68813(12) 0.0291(5) Uani 1 1 d . . .
H61A H 0.3875 0.4553 0.7072 0.035 Uiso 1 1 calc R . .
C62 C 0.41869(19) 0.38679(12) 0.60588(11) 0.0239(5) Uani 1 1 d . . .
H62A H 0.4106 0.4332 0.5685 0.029 Uiso 1 1 calc R . .
C63 C 0.33749(19) 0.32527(11) 0.42922(11) 0.0206(4) Uani 1 1 d . . .
C64 C 0.21276(19) 0.29051(12) 0.44298(12) 0.0251(5) Uani 1 1 d . . .
H64A H 0.2070 0.2525 0.4877 0.030 Uiso 1 1 calc R . .
C65 C 0.0979(2) 0.31038(12) 0.39287(13) 0.0308(5) Uani 1 1 d . . .
H65A H 0.0141 0.2850 0.4024 0.037 Uiso 1 1 calc R . .
C66 C 0.1050(2) 0.36736(13) 0.32866(12) 0.0332(5) Uani 1 1 d . . .
H66A H 0.0264 0.3803 0.2932 0.040 Uiso 1 1 calc R . .
C67 C 0.2261(2) 0.40480(12) 0.31673(12) 0.0315(5) Uani 1 1 d . . .
H67A H 0.2310 0.4454 0.2740 0.038 Uiso 1 1 calc R . .
C68 C 0.3422(2) 0.38422(11) 0.36633(11) 0.0253(5) Uani 1 1 d . . .
H68A H 0.4254 0.4108 0.3571 0.030 Uiso 1 1 calc R . .
N1 N 0.63388(16) 0.38174(9) 1.08201(9) 0.0245(4) Uani 1 1 d . . .
N2 N 1.02813(16) 0.38301(9) 1.06329(9) 0.0245(4) Uani 1 1 d . . .
N3 N 0.98485(15) 0.30814(9) 0.93997(9) 0.0210(4) Uani 1 1 d . . .
O1 O 0.48175(14) 0.39054(8) 0.96062(8) 0.0292(3) Uani 1 1 d . . .
O2 O 0.82036(14) 0.40365(9) 1.18564(8) 0.0358(4) Uani 1 1 d . . .
C1 C 0.5913(2) 0.41139(11) 1.00214(11) 0.0224(4) Uani 1 1 d . . .
C2 C 0.70141(19) 0.47200(11) 0.97839(11) 0.0222(4) Uani 1 1 d . . .
H2A H 0.6787 0.5328 0.9828 0.027 Uiso 1 1 calc R . .
C3 C 0.7156(2) 0.45264(11) 0.88748(11) 0.0247(5) Uani 1 1 d . . .
H3A H 0.6294 0.4559 0.8499 0.030 Uiso 1 1 calc R . .
H3B H 0.7811 0.4975 0.8711 0.030 Uiso 1 1 calc R . .
C4 C 0.75988(19) 0.36322(12) 0.87585(11) 0.0254(5) Uani 1 1 d . . .
H4A H 0.6889 0.3171 0.8829 0.031 Uiso 1 1 calc R . .
H4B H 0.7806 0.3559 0.8190 0.031 Uiso 1 1 calc R . .
C5 C 0.88145(18) 0.35802(11) 0.94159(11) 0.0202(4) Uani 1 1 d . . .
C6 C 0.91125(18) 0.40230(11) 1.01589(11) 0.0211(4) Uani 1 1 d . . .
C7 C 0.82233(19) 0.46195(11) 1.04672(11) 0.0227(5) Uani 1 1 d . . .
H7A H 0.8720 0.5196 1.0676 0.027 Uiso 1 1 calc R . .
C8 C 0.7647(2) 0.41534(12) 1.11523(12) 0.0256(5) Uani 1 1 d . . .
C9 C 0.5599(2) 0.31633(11) 1.12176(11) 0.0235(5) Uani 1 1 d . . .
C10 C 0.4415(2) 0.33188(13) 1.14550(12) 0.0305(5) Uani 1 1 d . . .
H10A H 0.4100 0.3870 1.1373 0.037 Uiso 1 1 calc R . .
C11 C 0.3703(2) 0.26748(14) 1.18070(12) 0.0375(5) Uani 1 1 d . . .
H11A H 0.2890 0.2775 1.1967 0.045 Uiso 1 1 calc R . .
C12 C 0.4186(2) 0.18597(14) 1.19319(12) 0.0386(6) Uani 1 1 d . . .
H12A H 0.3698 0.1411 1.2177 0.046 Uiso 1 1 calc R . .
C13 C 0.5348(2) 0.17204(13) 1.16996(13) 0.0400(6) Uani 1 1 d . . .
H13A H 0.5678 0.1175 1.1789 0.048 Uiso 1 1 calc R . .
C14 C 0.6059(2) 0.23765(12) 1.13301(12) 0.0319(5) Uani 1 1 d . . .
H14A H 0.6863 0.2274 1.1158 0.038 Uiso 1 1 calc R . .
C15 C 1.06874(19) 0.32551(12) 1.01589(11) 0.0242(5) Uani 1 1 d . . .
H15A H 1.1475 0.2989 1.0324 0.029 Uiso 1 1 calc R . .
C16 C 0.98797(19) 0.23786(11) 0.87638(11) 0.0224(4) Uani 1 1 d . . .
C17 C 1.01490(18) 0.27677(11) 0.79334(11) 0.0218(4) Uani 1 1 d . . .
C18 C 1.04655(19) 0.22281(12) 0.73243(12) 0.0269(5) Uani 1 1 d . . .
H18A H 1.0527 0.1632 0.7431 0.032 Uiso 1 1 calc R . .
C19 C 1.0694(2) 0.25450(13) 0.65619(12) 0.0304(5) Uani 1 1 d . . .
H19A H 1.0889 0.2162 0.6148 0.037 Uiso 1 1 calc R . .
C20 C 1.0642(2) 0.34024(13) 0.64034(12) 0.0314(5) Uani 1 1 d . . .
H20A H 1.0776 0.3616 0.5876 0.038 Uiso 1 1 calc R . .
C21 C 1.0390(2) 0.39589(13) 0.70218(13) 0.0338(5) Uani 1 1 d . . .
H21A H 1.0390 0.4562 0.6927 0.041 Uiso 1 1 calc R . .
C22 C 1.01397(19) 0.36430(12) 0.77706(12) 0.0267(5) Uani 1 1 d . . .
H22A H 0.9957 0.4031 0.8185 0.032 Uiso 1 1 calc R . .
C23 C 1.10242(19) 0.18462(11) 0.90945(11) 0.0235(5) Uani 1 1 d . . .
C24 C 1.0819(2) 0.09981(12) 0.93199(13) 0.0334(5) Uani 1 1 d . . .
H24A H 0.9941 0.0722 0.9283 0.040 Uiso 1 1 calc R . .
C25 C 1.1887(2) 0.05458(14) 0.95999(15) 0.0453(6) Uani 1 1 d . . .
H25A H 1.1734 -0.0043 0.9742 0.054 Uiso 1 1 calc R . .
C26 C 1.3160(2) 0.09346(14) 0.96745(14) 0.0418(6) Uani 1 1 d . . .
H26A H 1.3886 0.0623 0.9882 0.050 Uiso 1 1 calc R . .
C27 C 1.3381(2) 0.17842(13) 0.94451(13) 0.0336(5) Uani 1 1 d . . .
H27A H 1.4261 0.2059 0.9491 0.040 Uiso 1 1 calc R . .
C28 C 1.2330(2) 0.22270(12) 0.91525(12) 0.0280(5) Uani 1 1 d . . .
H28A H 1.2490 0.2807 0.8985 0.034 Uiso 1 1 calc R . .
C29 C 0.85264(18) 0.18208(11) 0.86715(11) 0.0210(4) Uani 1 1 d . . .
C30 C 0.7991(2) 0.16433(11) 0.93883(12) 0.0252(5) Uani 1 1 d . . .
H30A H 0.8478 0.1857 0.9921 0.030 Uiso 1 1 calc R . .
C31 C 0.6773(2) 0.11654(12) 0.93426(12) 0.0277(5) Uani 1 1 d . . .
H31A H 0.6412 0.1071 0.9837 0.033 Uiso 1 1 calc R . .
C32 C 0.6075(2) 0.08225(12) 0.85719(13) 0.0299(5) Uani 1 1 d . . .
H32A H 0.5240 0.0485 0.8538 0.036 Uiso 1 1 calc R . .
C33 C 0.6591(2) 0.09714(12) 0.78648(12) 0.0283(5) Uani 1 1 d . . .
H33A H 0.6125 0.0725 0.7339 0.034 Uiso 1 1 calc R . .
C34 C 0.78036(19) 0.14855(12) 0.79108(12) 0.0270(5) Uani 1 1 d . . .
H34A H 0.8136 0.1606 0.7410 0.032 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C35 N4 C42 112.80(16) . . ?
C35 N4 C43 123.49(15) . . ?
C42 N4 C43 123.71(16) . . ?
C37 N5 C49 104.16(15) . . ?
C38 N6 C49 105.59(14) . . ?
C38 N6 C50 125.51(15) . . ?
C49 N6 C50 127.88(14) . . ?
O3 C35 N4 123.95(18) . . ?
O3 C35 C36 127.90(18) . . ?
N4 C35 C36 108.12(15) . . ?
C35 C36 H36A 110.5 . . ?
C35 C36 C37 109.46(13) . . ?
C35 C36 C41 104.17(15) . . ?
H36A C36 C37 110.5 . . ?
H36A C36 C41 110.5 . . ?
C37 C36 C41 111.43(14) . . ?
N5 C37 C36 124.08(16) . . ?
N5 C37 C38 111.57(16) . . ?
C36 C37 C38 124.27(17) . . ?
N6 C38 C37 105.40(16) . . ?
N6 C38 C39 129.93(15) . . ?
C37 C38 C39 124.63(16) . . ?
C38 C39 H39A 110.2 . . ?
C38 C39 H39B 110.2 . . ?
C38 C39 C40 107.50(15) . . ?
H39A C39 H39B 108.5 . . ?
H39A C39 C40 110.2 . . ?
H39B C39 C40 110.2 . . ?
C39 C40 H40A 109.0 . . ?
C39 C40 H40B 109.0 . . ?
C39 C40 C41 113.11(14) . . ?
H40A C40 H40B 107.8 . . ?
H40A C40 C41 109.0 . . ?
H40B C40 C41 109.0 . . ?
C36 C41 C40 116.24(15) . . ?
C36 C41 H41A 107.8 . . ?
C36 C41 C42 104.63(14) . . ?
C40 C41 H41A 107.8 . . ?
C40 C41 C42 112.10(15) . . ?
H41A C41 C42 107.8 . . ?
O4 C42 N4 124.19(18) . . ?
O4 C42 C41 127.20(17) . . ?
N4 C42 C41 108.60(16) . . ?
N4 C43 C44 120.01(16) . . ?
N4 C43 C48 119.88(17) . . ?
C44 C43 C48 120.07(18) . . ?
C43 C44 H44A 120.2 . . ?
C43 C44 C45 119.63(18) . . ?
H44A C44 C45 120.2 . . ?
C44 C45 H45A 119.8 . . ?
C44 C45 C46 120.4(2) . . ?
H45A C45 C46 119.8 . . ?
C45 C46 H46A 120.0 . . ?
C45 C46 C47 120.1(2) . . ?
H46A C46 C47 120.0 . . ?
C46 C47 H47A 120.2 . . ?
C46 C47 C48 119.54(18) . . ?
H47A C47 C48 120.2 . . ?
C43 C48 C47 120.25(19) . . ?
C43 C48 H48A 119.9 . . ?
C47 C48 H48A 119.9 . . ?
N5 C49 N6 113.28(16) . . ?
N5 C49 H49A 123.4 . . ?
N6 C49 H49A 123.4 . . ?
N6 C50 C51 105.08(14) . . ?
N6 C50 C57 111.15(13) . . ?
N6 C50 C63 107.88(14) . . ?
C51 C50 C57 113.08(15) . . ?
C51 C50 C63 112.05(14) . . ?
C57 C50 C63 107.52(15) . . ?
C50 C51 C52 123.12(16) . . ?
C50 C51 C56 118.83(16) . . ?
C52 C51 C56 118.00(17) . . ?
C51 C52 H52A 119.6 . . ?
C51 C52 C53 120.76(18) . . ?
H52A C52 C53 119.6 . . ?
C52 C53 H53A 119.9 . . ?
C52 C53 C54 120.29(19) . . ?
H53A C53 C54 119.9 . . ?
C53 C54 H54A 120.0 . . ?
C53 C54 C55 120.08(19) . . ?
H54A C54 C55 120.0 . . ?
C54 C55 H55A 120.2 . . ?
C54 C55 C56 119.57(18) . . ?
H55A C55 C56 120.2 . . ?
C51 C56 C55 121.28(18) . . ?
C51 C56 H56A 119.4 . . ?
C55 C56 H56A 119.4 . . ?
C50 C57 C58 123.74(16) . . ?
C50 C57 C62 118.00(15) . . ?
C58 C57 C62 118.26(17) . . ?
C57 C58 H58A 119.8 . . ?
C57 C58 C59 120.40(17) . . ?
H58A C58 C59 119.8 . . ?
C58 C59 H59A 119.6 . . ?
C58 C59 C60 120.71(17) . . ?
H59A C59 C60 119.6 . . ?
C59 C60 H60A 120.2 . . ?
C59 C60 C61 119.59(18) . . ?
H60A C60 C61 120.2 . . ?
C60 C61 H61A 120.0 . . ?
C60 C61 C62 120.09(18) . . ?
H61A C61 C62 120.0 . . ?
C57 C62 C61 120.92(16) . . ?
C57 C62 H62A 119.5 . . ?
C61 C62 H62A 119.5 . . ?
C50 C63 C64 118.81(15) . . ?
C50 C63 C68 123.41(17) . . ?
C64 C63 C68 117.78(17) . . ?
C63 C64 H64A 119.3 . . ?
C63 C64 C65 121.31(17) . . ?
H64A C64 C65 119.3 . . ?
C64 C65 H65A 120.1 . . ?
C64 C65 C66 119.9(2) . . ?
H65A C65 C66 120.1 . . ?
C65 C66 H66A 120.3 . . ?
C65 C66 C67 119.47(18) . . ?
H66A C66 C67 120.3 . . ?
C66 C67 H67A 119.6 . . ?
C66 C67 C68 120.88(18) . . ?
H67A C67 C68 119.6 . . ?
C63 C68 C67 120.58(19) . . ?
C63 C68 H68A 119.7 . . ?
C67 C68 H68A 119.7 . . ?
C1 N1 C8 111.92(15) . . ?
C1 N1 C9 124.51(16) . . ?
C8 N1 C9 123.13(15) . . ?
C6 N2 C15 103.81(15) . . ?
C5 N3 C15 105.59(15) . . ?
C5 N3 C16 125.94(15) . . ?
C15 N3 C16 127.40(15) . . ?
N1 C1 O1 123.84(17) . . ?
N1 C1 C2 108.95(16) . . ?
O1 C1 C2 127.22(16) . . ?
C1 C2 H2A 108.3 . . ?
C1 C2 C3 110.59(15) . . ?
C1 C2 C7 104.42(14) . . ?
H2A C2 C3 108.3 . . ?
H2A C2 C7 108.3 . . ?
C3 C2 C7 116.58(15) . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C2 C3 C4 112.16(14) . . ?
H3A C3 H3B 107.9 . . ?
H3A C3 C4 109.2 . . ?
H3B C3 C4 109.2 . . ?
C3 C4 H4A 110.4 . . ?
C3 C4 H4B 110.4 . . ?
C3 C4 C5 106.83(15) . . ?
H4A C4 H4B 108.6 . . ?
H4A C4 C5 110.4 . . ?
H4B C4 C5 110.4 . . ?
N3 C5 C4 128.78(16) . . ?
N3 C5 C6 105.52(15) . . ?
C4 C5 C6 125.70(16) . . ?
N2 C6 C5 112.38(16) . . ?
N2 C6 C7 123.49(16) . . ?
C5 C6 C7 124.01(16) . . ?
C2 C7 C6 110.89(15) . . ?
C2 C7 H7A 111.6 . . ?
C2 C7 C8 104.37(16) . . ?
C6 C7 H7A 111.6 . . ?
C6 C7 C8 106.39(14) . . ?
H7A C7 C8 111.6 . . ?
N1 C8 O2 124.06(18) . . ?
N1 C8 C7 108.11(15) . . ?
O2 C8 C7 127.72(19) . . ?
N1 C9 C10 120.78(16) . . ?
N1 C9 C14 118.48(18) . . ?
C10 C9 C14 120.70(18) . . ?
C9 C10 H10A 120.1 . . ?
C9 C10 C11 119.73(18) . . ?
H10A C10 C11 120.1 . . ?
C10 C11 H11A 120.2 . . ?
C10 C11 C12 119.7(2) . . ?
H11A C11 C12 120.2 . . ?
C11 C12 H12A 120.1 . . ?
C11 C12 C13 119.79(19) . . ?
H12A C12 C13 120.1 . . ?
C12 C13 H13A 119.9 . . ?
C12 C13 C14 120.2(2) . . ?
H13A C13 C14 119.9 . . ?
C9 C14 C13 119.9(2) . . ?
C9 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
N2 C15 N3 112.67(17) . . ?
N2 C15 H15A 123.7 . . ?
N3 C15 H15A 123.7 . . ?
N3 C16 C17 110.66(14) . . ?
N3 C16 C23 108.81(15) . . ?
N3 C16 C29 105.33(14) . . ?
C17 C16 C23 107.47(15) . . ?
C17 C16 C29 113.32(15) . . ?
C23 C16 C29 111.21(14) . . ?
C16 C17 C18 118.96(16) . . ?
C16 C17 C22 123.44(16) . . ?
C18 C17 C22 117.56(17) . . ?
C17 C18 H18A 119.5 . . ?
C17 C18 C19 121.06(17) . . ?
H18A C18 C19 119.5 . . ?
C18 C19 H19A 119.8 . . ?
C18 C19 C20 120.47(18) . . ?
H19A C19 C20 119.8 . . ?
C19 C20 H20A 120.4 . . ?
C19 C20 C21 119.16(18) . . ?
H20A C20 C21 120.4 . . ?
C20 C21 H21A 119.8 . . ?
C20 C21 C22 120.37(18) . . ?
H21A C21 C22 119.8 . . ?
C17 C22 C21 121.27(18) . . ?
C17 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
C16 C23 C24 122.73(18) . . ?
C16 C23 C28 119.13(16) . . ?
C24 C23 C28 118.12(17) . . ?
C23 C24 H24A 119.9 . . ?
C23 C24 C25 120.2(2) . . ?
H24A C24 C25 119.9 . . ?
C24 C25 H25A 119.5 . . ?
C24 C25 C26 120.98(19) . . ?
H25A C25 C26 119.5 . . ?
C25 C26 H26A 120.3 . . ?
C25 C26 C27 119.41(19) . . ?
H26A C26 C27 120.3 . . ?
C26 C27 H27A 120.1 . . ?
C26 C27 C28 119.8(2) . . ?
H27A C27 C28 120.1 . . ?
C23 C28 C27 121.46(18) . . ?
C23 C28 H28A 119.3 . . ?
C27 C28 H28A 119.3 . . ?
C16 C29 C30 118.90(16) . . ?
C16 C29 C34 123.46(17) . . ?
C30 C29 C34 117.64(18) . . ?
C29 C30 H30A 119.3 . . ?
C29 C30 C31 121.50(18) . . ?
H30A C30 C31 119.3 . . ?
C30 C31 H31A 120.1 . . ?
C30 C31 C32 119.78(19) . . ?
H31A C31 C32 120.1 . . ?
C31 C32 H32A 120.1 . . ?
C31 C32 C33 119.77(19) . . ?
H32A C32 C33 120.1 . . ?
C32 C33 H33A 119.9 . . ?
C32 C33 C34 120.16(18) . . ?
H33A C33 C34 119.9 . . ?
C29 C34 C33 121.07(18) . . ?
C29 C34 H34A 119.5 . . ?
C33 C34 H34A 119.5 . . ?
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
O3 C35 1.206(2) . ?
O4 C42 1.206(2) . ?
N4 C35 1.399(2) . ?
N4 C42 1.390(2) . ?
N4 C43 1.436(2) . ?
N5 C37 1.377(2) . ?
N5 C49 1.312(2) . ?
N6 C38 1.392(2) . ?
N6 C49 1.368(2) . ?
N6 C50 1.506(2) . ?
C35 C36 1.516(3) . ?
C36 H36A 1.000 . ?
C36 C37 1.500(2) . ?
C36 C41 1.549(2) . ?
C37 C38 1.361(2) . ?
C38 C39 1.490(2) . ?
C39 H39A 0.990 . ?
C39 H39B 0.990 . ?
C39 C40 1.533(2) . ?
C40 H40A 0.990 . ?
C40 H40B 0.990 . ?
C40 C41 1.522(2) . ?
C41 H41A 1.000 . ?
C41 C42 1.511(3) . ?
C43 C44 1.382(3) . ?
C43 C48 1.372(2) . ?
C44 H44A 0.950 . ?
C44 C45 1.371(3) . ?
C45 H45A 0.950 . ?
C45 C46 1.387(3) . ?
C46 H46A 0.950 . ?
C46 C47 1.366(3) . ?
C47 H47A 0.950 . ?
C47 C48 1.392(3) . ?
C48 H48A 0.950 . ?
C49 H49A 0.950 . ?
C50 C51 1.535(3) . ?
C50 C57 1.537(2) . ?
C50 C63 1.548(2) . ?
C51 C52 1.385(2) . ?
C51 C56 1.396(3) . ?
C52 H52A 0.950 . ?
C52 C53 1.388(3) . ?
C53 H53A 0.950 . ?
C53 C54 1.371(3) . ?
C54 H54A 0.950 . ?
C54 C55 1.382(3) . ?
C55 H55A 0.950 . ?
C55 C56 1.381(3) . ?
C56 H56A 0.950 . ?
C57 C58 1.387(2) . ?
C57 C62 1.392(2) . ?
C58 H58A 0.950 . ?
C58 C59 1.394(3) . ?
C59 H59A 0.950 . ?
C59 C60 1.363(3) . ?
C60 H60A 0.950 . ?
C60 C61 1.386(3) . ?
C61 H61A 0.950 . ?
C61 C62 1.382(3) . ?
C62 H62A 0.950 . ?
C63 C64 1.398(3) . ?
C63 C68 1.386(2) . ?
C64 H64A 0.950 . ?
C64 C65 1.380(3) . ?
C65 H65A 0.950 . ?
C65 C66 1.385(3) . ?
C66 H66A 0.950 . ?
C66 C67 1.367(3) . ?
C67 H67A 0.950 . ?
C67 C68 1.389(3) . ?
C68 H68A 0.950 . ?
N1 C1 1.394(2) . ?
N1 C8 1.399(3) . ?
N1 C9 1.435(2) . ?
N2 C6 1.375(2) . ?
N2 C15 1.316(2) . ?
N3 C5 1.389(2) . ?
N3 C15 1.374(2) . ?
N3 C16 1.492(2) . ?
O1 C1 1.214(2) . ?
O2 C8 1.208(2) . ?
C1 C2 1.504(3) . ?
C2 H2A 1.000 . ?
C2 C3 1.534(2) . ?
C2 C7 1.537(2) . ?
C3 H3A 0.990 . ?
C3 H3B 0.990 . ?
C3 C4 1.525(2) . ?
C4 H4A 0.990 . ?
C4 H4B 0.990 . ?
C4 C5 1.504(3) . ?
C5 C6 1.343(2) . ?
C6 C7 1.510(3) . ?
C7 H7A 1.000 . ?
C7 C8 1.511(3) . ?
C9 C10 1.390(3) . ?
C9 C14 1.361(3) . ?
C10 H10A 0.950 . ?
C10 C11 1.369(3) . ?
C11 H11A 0.950 . ?
C11 C12 1.413(3) . ?
C12 H12A 0.950 . ?
C12 C13 1.358(3) . ?
C13 H13A 0.950 . ?
C13 C14 1.397(3) . ?
C14 H14A 0.950 . ?
C15 H15A 0.950 . ?
C16 C17 1.544(2) . ?
C16 C23 1.539(3) . ?
C16 C29 1.542(3) . ?
C17 C18 1.387(3) . ?
C17 C22 1.388(2) . ?
C18 H18A 0.950 . ?
C18 C19 1.388(3) . ?
C19 H19A 0.950 . ?
C19 C20 1.364(3) . ?
C20 H20A 0.950 . ?
C20 C21 1.387(3) . ?
C21 H21A 0.950 . ?
C21 C22 1.374(3) . ?
C22 H22A 0.950 . ?
C23 C24 1.376(3) . ?
C23 C28 1.397(3) . ?
C24 H24A 0.950 . ?
C24 C25 1.384(3) . ?
C25 H25A 0.950 . ?
C25 C26 1.368(3) . ?
C26 H26A 0.950 . ?
C26 C27 1.382(3) . ?
C27 H27A 0.950 . ?
C27 C28 1.366(3) . ?
C28 H28A 0.950 . ?
C29 C30 1.393(3) . ?
C29 C34 1.380(3) . ?
C30 H30A 0.950 . ?
C30 C31 1.377(3) . ?
C31 H31A 0.950 . ?
C31 C32 1.388(3) . ?
C32 H32A 0.950 . ?
C32 C33 1.362(3) . ?
C33 H33A 0.950 . ?
C33 C34 1.398(3) . ?
C34 H34A 0.950 . ?
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
C42 N4 C35 O3 -173.87(16) . . . . ?
C42 N4 C35 C36 8.10(19) . . . . ?
C43 N4 C35 O3 5.3(3) . . . . ?
C43 N4 C35 C36 -172.72(15) . . . . ?
O3 C35 C36 C37 -71.2(2) . . . . ?
O3 C35 C36 C41 169.51(17) . . . . ?
N4 C35 C36 C37 106.71(16) . . . . ?
N4 C35 C36 C41 -12.56(17) . . . . ?
C49 N5 C37 C36 -176.29(16) . . . . ?
C49 N5 C37 C38 0.5(2) . . . . ?
C35 C36 C37 N5 71.3(2) . . . . ?
C35 C36 C37 C38 -105.1(2) . . . . ?
C41 C36 C37 N5 -174.07(16) . . . . ?
C41 C36 C37 C38 9.6(2) . . . . ?
N5 C37 C38 N6 0.0(2) . . . . ?
N5 C37 C38 C39 177.98(16) . . . . ?
C36 C37 C38 N6 176.79(15) . . . . ?
C36 C37 C38 C39 -5.3(3) . . . . ?
C49 N6 C38 C37 -0.51(18) . . . . ?
C49 N6 C38 C39 -178.29(18) . . . . ?
C50 N6 C38 C37 -169.70(15) . . . . ?
C50 N6 C38 C39 12.5(3) . . . . ?
N6 C38 C39 C40 151.57(17) . . . . ?
C37 C38 C39 C40 -25.8(2) . . . . ?
C38 C39 C40 C41 51.8(2) . . . . ?
C39 C40 C41 C36 -50.9(2) . . . . ?
C39 C40 C41 C42 69.4(2) . . . . ?
C35 C36 C41 C40 136.44(15) . . . . ?
C35 C36 C41 C42 12.24(17) . . . . ?
C37 C36 C41 C40 18.5(2) . . . . ?
C37 C36 C41 C42 -105.68(15) . . . . ?
C35 N4 C42 O4 179.13(16) . . . . ?
C35 N4 C42 C41 0.2(2) . . . . ?
C43 N4 C42 O4 0.0(3) . . . . ?
C43 N4 C42 C41 -178.96(15) . . . . ?
C36 C41 C42 O4 173.01(17) . . . . ?
C36 C41 C42 N4 -8.11(18) . . . . ?
C40 C41 C42 O4 46.2(2) . . . . ?
C40 C41 C42 N4 -134.91(15) . . . . ?
C35 N4 C43 C44 -107.2(2) . . . . ?
C35 N4 C43 C48 75.0(2) . . . . ?
C42 N4 C43 C44 71.9(2) . . . . ?
C42 N4 C43 C48 -105.9(2) . . . . ?
N4 C43 C44 C45 -179.51(19) . . . . ?
C48 C43 C44 C45 -1.7(3) . . . . ?
C43 C44 C45 C46 0.1(3) . . . . ?
C44 C45 C46 C47 1.7(3) . . . . ?
C45 C46 C47 C48 -2.0(3) . . . . ?
N4 C43 C48 C47 179.24(18) . . . . ?
C44 C43 C48 C47 1.4(3) . . . . ?
C46 C47 C48 C43 0.4(3) . . . . ?
C37 N5 C49 N6 -0.81(19) . . . . ?
C38 N6 C49 N5 0.9(2) . . . . ?
C50 N6 C49 N5 169.70(15) . . . . ?
C38 N6 C50 C51 43.7(2) . . . . ?
C38 N6 C50 C57 -79.0(2) . . . . ?
C38 N6 C50 C63 163.35(15) . . . . ?
C49 N6 C50 C51 -123.11(18) . . . . ?
C49 N6 C50 C57 114.23(19) . . . . ?
C49 N6 C50 C63 -3.4(2) . . . . ?
N6 C50 C51 C52 -129.82(16) . . . . ?
N6 C50 C51 C56 47.61(19) . . . . ?
C57 C50 C51 C52 -8.4(2) . . . . ?
C57 C50 C51 C56 169.01(15) . . . . ?
C63 C50 C51 C52 113.30(18) . . . . ?
C63 C50 C51 C56 -69.28(19) . . . . ?
C50 C51 C52 C53 177.76(16) . . . . ?
C56 C51 C52 C53 0.3(2) . . . . ?
C51 C52 C53 C54 -0.6(3) . . . . ?
C52 C53 C54 C55 0.8(3) . . . . ?
C53 C54 C55 C56 -0.8(3) . . . . ?
C54 C55 C56 C51 0.5(3) . . . . ?
C50 C51 C56 C55 -177.83(15) . . . . ?
C52 C51 C56 C55 -0.3(2) . . . . ?
N6 C50 C57 C58 6.3(2) . . . . ?
N6 C50 C57 C62 -172.72(15) . . . . ?
C51 C50 C57 C58 -111.61(19) . . . . ?
C51 C50 C57 C62 69.4(2) . . . . ?
C63 C50 C57 C58 124.16(18) . . . . ?
C63 C50 C57 C62 -54.9(2) . . . . ?
C50 C57 C58 C59 179.73(18) . . . . ?
C62 C57 C58 C59 -1.3(3) . . . . ?
C57 C58 C59 C60 -0.5(3) . . . . ?
C58 C59 C60 C61 1.5(3) . . . . ?
C59 C60 C61 C62 -0.8(3) . . . . ?
C60 C61 C62 C57 -1.0(3) . . . . ?
C50 C57 C62 C61 -178.90(18) . . . . ?
C58 C57 C62 C61 2.0(3) . . . . ?
N6 C50 C63 C64 70.9(2) . . . . ?
N6 C50 C63 C68 -109.87(18) . . . . ?
C51 C50 C63 C64 -173.89(16) . . . . ?
C51 C50 C63 C68 5.3(2) . . . . ?
C57 C50 C63 C64 -49.0(2) . . . . ?
C57 C50 C63 C68 130.17(17) . . . . ?
C50 C63 C64 C65 -177.31(17) . . . . ?
C68 C63 C64 C65 3.4(3) . . . . ?
C63 C64 C65 C66 -1.5(3) . . . . ?
C64 C65 C66 C67 -1.4(3) . . . . ?
C65 C66 C67 C68 2.2(3) . . . . ?
C50 C63 C68 C67 178.16(16) . . . . ?
C64 C63 C68 C67 -2.6(3) . . . . ?
C66 C67 C68 C63 -0.1(3) . . . . ?
C8 N1 C1 O1 179.45(17) . . . . ?
C8 N1 C1 C2 -1.0(2) . . . . ?
C9 N1 C1 O1 6.8(3) . . . . ?
C9 N1 C1 C2 -173.60(16) . . . . ?
N1 C1 C2 C3 136.02(15) . . . . ?
N1 C1 C2 C7 9.86(19) . . . . ?
O1 C1 C2 C3 -44.4(2) . . . . ?
O1 C1 C2 C7 -170.59(18) . . . . ?
C1 C2 C3 C4 -65.5(2) . . . . ?
C7 C2 C3 C4 53.6(2) . . . . ?
C2 C3 C4 C5 -51.9(2) . . . . ?
C15 N3 C5 C4 -178.50(17) . . . . ?
C15 N3 C5 C6 1.30(19) . . . . ?
C16 N3 C5 C4 -9.6(3) . . . . ?
C16 N3 C5 C6 170.16(16) . . . . ?
C3 C4 C5 N3 -153.69(17) . . . . ?
C3 C4 C5 C6 26.5(2) . . . . ?
N3 C5 C6 N2 -0.8(2) . . . . ?
N3 C5 C6 C7 -176.84(15) . . . . ?
C4 C5 C6 N2 179.05(17) . . . . ?
C4 C5 C6 C7 3.0(3) . . . . ?
C15 N2 C6 C5 -0.1(2) . . . . ?
C15 N2 C6 C7 175.97(16) . . . . ?
N2 C6 C7 C2 178.61(16) . . . . ?
N2 C6 C7 C8 -68.5(2) . . . . ?
C5 C6 C7 C2 -5.7(2) . . . . ?
C5 C6 C7 C8 107.2(2) . . . . ?
C1 C2 C7 C6 99.93(16) . . . . ?
C1 C2 C7 C8 -14.25(18) . . . . ?
C3 C2 C7 C6 -22.4(2) . . . . ?
C3 C2 C7 C8 -136.57(16) . . . . ?
C1 N1 C8 O2 174.87(17) . . . . ?
C1 N1 C8 C7 -8.6(2) . . . . ?
C9 N1 C8 O2 -12.4(3) . . . . ?
C9 N1 C8 C7 164.10(15) . . . . ?
C2 C7 C8 N1 14.25(18) . . . . ?
C2 C7 C8 O2 -169.44(18) . . . . ?
C6 C7 C8 N1 -103.08(17) . . . . ?
C6 C7 C8 O2 73.2(2) . . . . ?
C1 N1 C9 C10 -67.1(2) . . . . ?
C1 N1 C9 C14 110.6(2) . . . . ?
C8 N1 C9 C10 121.1(2) . . . . ?
C8 N1 C9 C14 -61.2(2) . . . . ?
N1 C9 C10 C11 177.78(18) . . . . ?
C14 C9 C10 C11 0.1(3) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C10 C11 C12 C13 -0.2(3) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
N1 C9 C14 C13 -178.71(18) . . . . ?
C10 C9 C14 C13 -1.0(3) . . . . ?
C12 C13 C14 C9 1.3(3) . . . . ?
C6 N2 C15 N3 1.0(2) . . . . ?
C5 N3 C15 N2 -1.5(2) . . . . ?
C16 N3 C15 N2 -170.15(16) . . . . ?
C5 N3 C16 C17 76.2(2) . . . . ?
C5 N3 C16 C23 -165.89(16) . . . . ?
C5 N3 C16 C29 -46.6(2) . . . . ?
C15 N3 C16 C17 -117.29(19) . . . . ?
C15 N3 C16 C23 0.6(2) . . . . ?
C15 N3 C16 C29 119.88(18) . . . . ?
N3 C16 C17 C18 167.76(16) . . . . ?
N3 C16 C17 C22 -9.8(3) . . . . ?
C23 C16 C17 C18 49.1(2) . . . . ?
C23 C16 C17 C22 -128.48(19) . . . . ?
C29 C16 C17 C18 -74.2(2) . . . . ?
C29 C16 C17 C22 108.2(2) . . . . ?
C16 C17 C18 C19 178.91(18) . . . . ?
C22 C17 C18 C19 -3.4(3) . . . . ?
C17 C18 C19 C20 1.5(3) . . . . ?
C18 C19 C20 C21 1.6(3) . . . . ?
C19 C20 C21 C22 -2.8(3) . . . . ?
C20 C21 C22 C17 0.9(3) . . . . ?
C16 C17 C22 C21 179.80(18) . . . . ?
C18 C17 C22 C21 2.2(3) . . . . ?
N3 C16 C23 C24 111.9(2) . . . . ?
N3 C16 C23 C28 -69.6(2) . . . . ?
C17 C16 C23 C24 -128.21(19) . . . . ?
C17 C16 C23 C28 50.3(2) . . . . ?
C29 C16 C23 C24 -3.6(2) . . . . ?
C29 C16 C23 C28 174.83(17) . . . . ?
C16 C23 C24 C25 178.89(19) . . . . ?
C28 C23 C24 C25 0.4(3) . . . . ?
C23 C24 C25 C26 1.3(3) . . . . ?
C24 C25 C26 C27 -1.8(4) . . . . ?
C25 C26 C27 C28 0.4(3) . . . . ?
C26 C27 C28 C23 1.3(3) . . . . ?
C16 C23 C28 C27 179.72(18) . . . . ?
C24 C23 C28 C27 -1.7(3) . . . . ?
N3 C16 C29 C30 -40.4(2) . . . . ?
N3 C16 C29 C34 139.33(17) . . . . ?
C17 C16 C29 C30 -161.53(16) . . . . ?
C17 C16 C29 C34 18.2(2) . . . . ?
C23 C16 C29 C30 77.3(2) . . . . ?
C23 C16 C29 C34 -103.0(2) . . . . ?
C16 C29 C30 C31 178.53(15) . . . . ?
C34 C29 C30 C31 -1.3(3) . . . . ?
C29 C30 C31 C32 2.4(3) . . . . ?
C30 C31 C32 C33 -0.9(3) . . . . ?
C31 C32 C33 C34 -1.6(3) . . . . ?
C16 C29 C34 C33 178.95(15) . . . . ?
C30 C29 C34 C33 -1.3(3) . . . . ?
C32 C33 C34 C29 2.7(3) . . . . ?
