#------------------------------------------------------------------------------
#$Date: 2018-08-23 04:33:40 +0300 (Thu, 23 Aug 2018) $
#$Revision: 210090 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/46/4024643.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_4024643
loop_
_publ_author_name
'Feldman, Ken S.'
'Hester, D. Keith'
'Iyer, Malliga R.'
'Munson, Paul J.'
'Silva López, Carlos'
'Faza, Olalla Nieto'
_publ_section_title
;
 Allenyl Azide Cycloaddition Chemistry. 2,3-Cyclopentennelated Indole
 Synthesis through Indolidene Intermediates
;
_journal_coden_ASTM              JOCEAH
_journal_issue                   14
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4958
_journal_page_last               4974
_journal_paper_doi               10.1021/jo900659w
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         '2(C30 H23 N), C5 H12'
_chemical_formula_sum            'C32.5 H28.5 N'
_chemical_formula_weight         433.57
_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                97.948(13)
_cell_angle_beta                 106.727(13)
_cell_angle_gamma                102.782(13)
_cell_formula_units_Z            2
_cell_length_a                   10.254(8)
_cell_length_b                   10.743(8)
_cell_length_c                   12.090(9)
_cell_measurement_reflns_used    2876
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.366
_cell_measurement_theta_min      2.310
_cell_volume                     1214.5(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9890
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1309P)²+0.0117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2017
_refine_ls_wR_factor_ref         0.2436
_reflns_number_gt                2909
_reflns_number_total             5970
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo900659w_si_001.cif
_cod_data_source_block           dkh11s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:
data name '_publ_contact_author_e-mail' replaced with
'_publ_contact_author_email' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C32.50 H28.5 N'
_cod_database_code               4024643
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
C1 C 0.7490(2) 0.6783(2) 0.2804(2) 0.0535(6) Uani 1 1 d . . .
C2 C 0.6455(3) 0.7453(3) 0.2664(2) 0.0634(7) Uani 1 1 d . . .
H2 H 0.6402 0.8052 0.2178 0.076 Uiso 1 1 calc R . .
C3 C 0.5520(3) 0.7195(3) 0.3269(3) 0.0777(9) Uani 1 1 d . . .
H3 H 0.4808 0.7617 0.3185 0.093 Uiso 1 1 calc R . .
C4 C 0.5619(4) 0.6313(4) 0.4005(3) 0.0873(10) Uani 1 1 d . . .
H4 H 0.4981 0.6172 0.4419 0.105 Uiso 1 1 calc R . .
C5 C 0.6619(3) 0.5649(3) 0.4141(3) 0.0779(9) Uani 1 1 d . . .
H5 H 0.6657 0.5058 0.4636 0.094 Uiso 1 1 calc R . .
C6 C 0.7588(3) 0.5860(3) 0.3534(2) 0.0614(7) Uani 1 1 d . . .
C7 C 0.8744(3) 0.5356(3) 0.3472(2) 0.0663(8) Uani 1 1 d . . .
H7 H 0.9052 0.4732 0.3861 0.080 Uiso 1 1 calc R . .
C8 C 0.9316(2) 0.5968(2) 0.2727(2) 0.0548(6) Uani 1 1 d . . .
C9 C 1.0484(3) 0.6103(2) 0.2285(2) 0.0563(6) Uani 1 1 d . . .
C10 C 1.1499(3) 0.5287(3) 0.2526(3) 0.0833(10) Uani 1 1 d . . .
H10A H 1.1075 0.4435 0.2016 0.125 Uiso 1 1 calc R . .
H10B H 1.1726 0.5206 0.3336 0.125 Uiso 1 1 calc R . .
H10C H 1.2349 0.5697 0.2383 0.125 Uiso 1 1 calc R . .
C11 C 1.0483(2) 0.7062(2) 0.1669(2) 0.0495(6) Uani 1 1 d . . .
C12 C 0.9201(2) 0.7628(2) 0.1634(2) 0.0461(6) Uani 1 1 d . . .
C13 C 0.9592(2) 0.9056(2) 0.2306(2) 0.0497(6) Uani 1 1 d . . .
C14 C 1.0624(3) 0.9450(3) 0.3414(2) 0.0684(8) Uani 1 1 d . . .
H14 H 1.1119 0.8872 0.3707 0.082 Uiso 1 1 calc R . .
C15 C 1.0925(3) 1.0691(3) 0.4087(3) 0.0816(9) Uani 1 1 d . . .
H15 H 1.1633 1.0945 0.4822 0.098 Uiso 1 1 calc R . .
C16 C 1.0197(3) 1.1542(3) 0.3689(3) 0.0801(9) Uani 1 1 d . . .
H16 H 1.0389 1.2368 0.4157 0.096 Uiso 1 1 calc R . .
C17 C 0.9188(3) 1.1180(3) 0.2606(3) 0.0785(9) Uani 1 1 d . . .
H17 H 0.8700 1.1767 0.2323 0.094 Uiso 1 1 calc R . .
C18 C 0.8880(3) 0.9940(2) 0.1916(2) 0.0623(7) Uani 1 1 d . . .
H18 H 0.8180 0.9702 0.1177 0.075 Uiso 1 1 calc R . .
C19 C 0.8219(2) 0.7377(2) 0.0349(2) 0.0450(5) Uani 1 1 d . . .
C20 C 0.6913(2) 0.6460(2) -0.0063(2) 0.0555(6) Uani 1 1 d . . .
H20 H 0.6608 0.5985 0.0447 0.067 Uiso 1 1 calc R . .
C21 C 0.6050(3) 0.6239(3) -0.1234(2) 0.0669(8) Uani 1 1 d . . .
H21 H 0.5173 0.5620 -0.1500 0.080 Uiso 1 1 calc R . .
C22 C 0.6479(3) 0.6923(3) -0.1992(2) 0.0641(7) Uani 1 1 d . . .
H22 H 0.5892 0.6784 -0.2770 0.077 Uiso 1 1 calc R . .
C23 C 0.7783(3) 0.7818(3) -0.1600(2) 0.0647(7) Uani 1 1 d . . .
H23 H 0.8087 0.8275 -0.2121 0.078 Uiso 1 1 calc R . .
C24 C 0.8648(3) 0.8048(2) -0.0443(2) 0.0565(6) Uani 1 1 d . . .
H24 H 0.9529 0.8659 -0.0190 0.068 Uiso 1 1 calc R . .
C25 C 1.1524(2) 0.7496(2) 0.1079(2) 0.0522(6) Uani 1 1 d . . .
C26 C 1.1781(3) 0.6606(3) 0.0280(3) 0.0700(8) Uani 1 1 d . . .
H26 H 1.1254 0.5735 0.0087 0.084 Uiso 1 1 calc R . .
C27 C 1.2788(3) 0.6976(3) -0.0231(3) 0.0826(9) Uani 1 1 d . . .
H27 H 1.2938 0.6355 -0.0763 0.099 Uiso 1 1 calc R . .
C28 C 1.3580(3) 0.8245(3) 0.0027(3) 0.0818(9) Uani 1 1 d . . .
H28 H 1.4277 0.8492 -0.0312 0.098 Uiso 1 1 calc R . .
C29 C 1.3325(3) 0.9153(3) 0.0800(3) 0.0807(9) Uani 1 1 d . . .
H29 H 1.3845 1.0024 0.0976 0.097 Uiso 1 1 calc R . .
C30 C 1.2308(3) 0.8782(3) 0.1314(3) 0.0676(7) Uani 1 1 d . . .
H30 H 1.2145 0.9410 0.1829 0.081 Uiso 1 1 calc R . .
N1 N 0.85479(19) 0.68067(19) 0.23104(17) 0.0516(5) Uani 1 1 d . . .
C31 C 0.4404(4) 0.9640(5) 0.4982(5) 0.139(2) Uani 1 1 d . . .
H31A H 0.3996 0.9010 0.4233 0.167 Uiso 1 1 calc R . .
H31B H 0.3770 1.0186 0.5005 0.167 Uiso 1 1 calc R . .
C32 C 0.4472(9) 0.8943(8) 0.5927(7) 0.200(3) Uani 1 1 d . . .
H32A H 0.5142 0.8429 0.5944 0.300 Uiso 1 1 calc R . .
H32C H 0.4799 0.9562 0.6680 0.300 Uiso 1 1 calc R . .
C33 C 0.3307(14) 0.8225(16) 0.5783(15) 0.187(6) Uani 0.50 1 d P . .
H33A H 0.2679 0.8743 0.5879 0.280 Uiso 0.50 1 calc PR . .
H33B H 0.3388 0.7685 0.6355 0.280 Uiso 0.50 1 calc PR . .
H33C H 0.2937 0.7682 0.5001 0.280 Uiso 0.50 1 calc PR . .
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'
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
N1 C1 C2 131.4(2) . . ?
N1 C1 C6 106.3(2) . . ?
C2 C1 C6 122.3(2) . . ?
C3 C2 C1 117.5(3) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C2 C3 C4 120.9(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 122.0(3) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 117.7(3) . . ?
C5 C6 C7 134.4(3) . . ?
C1 C6 C7 107.9(2) . . ?
C8 C7 C6 106.8(2) . . ?
C8 C7 H7 126.6 . . ?
C6 C7 H7 126.6 . . ?
N1 C8 C7 109.1(2) . . ?
N1 C8 C9 108.5(2) . . ?
C7 C8 C9 142.2(2) . . ?
C11 C9 C8 108.7(2) . . ?
C11 C9 C10 128.8(3) . . ?
C8 C9 C10 122.5(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 C25 125.1(2) . . ?
C9 C11 C12 110.7(2) . . ?
C25 C11 C12 124.2(2) . . ?
N1 C12 C13 107.06(19) . . ?
N1 C12 C19 111.23(17) . . ?
C13 C12 C19 113.36(18) . . ?
N1 C12 C11 99.34(18) . . ?
C13 C12 C11 115.08(18) . . ?
C19 C12 C11 109.85(19) . . ?
C18 C13 C14 117.5(2) . . ?
C18 C13 C12 123.4(2) . . ?
C14 C13 C12 118.8(2) . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 121.1(3) . . ?
C13 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C20 C19 C24 118.0(2) . . ?
C20 C19 C12 121.7(2) . . ?
C24 C19 C12 120.3(2) . . ?
C19 C20 C21 120.6(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 120.5(2) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 119.5(2) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C24 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 120.8(2) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C30 C25 C26 117.1(2) . . ?
C30 C25 C11 122.2(2) . . ?
C26 C25 C11 120.6(2) . . ?
C27 C26 C25 121.5(3) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C28 120.9(3) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C29 118.7(3) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C30 C29 C28 120.5(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C25 121.2(3) . . ?
C29 C30 H30 119.4 . . ?
C25 C30 H30 119.4 . . ?
C8 N1 C1 109.9(2) . . ?
C8 N1 C12 112.5(2) . . ?
C1 N1 C12 136.6(2) . . ?
C31 C31 C32 114.7(7) 2_676 . ?
C31 C31 H31A 108.6 2_676 . ?
C32 C31 H31A 108.6 . . ?
C31 C31 H31B 108.6 2_676 . ?
C32 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
C33 C32 C31 110.2(10) . . ?
C33 C32 H32A 109.6 . . ?
C31 C32 H32A 109.6 . . ?
C33 C32 H32C 109.6 . . ?
C31 C32 H32C 109.6 . . ?
H32A C32 H32C 108.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
C1 N1 1.378(3) . ?
C1 C2 1.393(4) . ?
C1 C6 1.417(3) . ?
C2 C3 1.368(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.387(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.360(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.424(4) . ?
C7 C8 1.373(4) . ?
C7 H7 0.9300 . ?
C8 N1 1.378(3) . ?
C8 C9 1.433(4) . ?
C9 C11 1.352(3) . ?
C9 C10 1.496(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C25 1.475(3) . ?
C11 C12 1.558(3) . ?
C12 N1 1.466(3) . ?
C12 C13 1.540(3) . ?
C12 C19 1.537(3) . ?
C13 C18 1.374(3) . ?
C13 C14 1.386(3) . ?
C14 C15 1.382(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.357(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.356(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.388(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.382(3) . ?
C19 C24 1.386(3) . ?
C20 C21 1.391(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.359(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.370(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.378(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.380(4) . ?
C25 C26 1.386(4) . ?
C26 C27 1.364(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.365(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.375(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.375(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C31 1.279(10) 2_676 ?
C31 C32 1.445(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.219(13) . ?
C32 H32A 0.9700 . ?
C32 H32C 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
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
N1 C1 C2 C3 178.7(2) . . . . ?
C6 C1 C2 C3 0.4(4) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C2 C3 C4 C5 -1.4(5) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C4 C5 C6 C1 0.7(4) . . . . ?
C4 C5 C6 C7 179.7(3) . . . . ?
N1 C1 C6 C5 -179.9(2) . . . . ?
C2 C1 C6 C5 -1.2(4) . . . . ?
N1 C1 C6 C7 0.9(3) . . . . ?
C2 C1 C6 C7 179.6(2) . . . . ?
C5 C6 C7 C8 -178.9(3) . . . . ?
C1 C6 C7 C8 0.1(3) . . . . ?
C6 C7 C8 N1 -1.1(3) . . . . ?
C6 C7 C8 C9 173.5(3) . . . . ?
N1 C8 C9 C11 3.6(3) . . . . ?
C7 C8 C9 C11 -171.0(3) . . . . ?
N1 C8 C9 C10 -177.3(2) . . . . ?
C7 C8 C9 C10 8.1(5) . . . . ?
C8 C9 C11 C25 179.8(2) . . . . ?
C10 C9 C11 C25 0.9(4) . . . . ?
C8 C9 C11 C12 -1.8(3) . . . . ?
C10 C9 C11 C12 179.2(2) . . . . ?
C9 C11 C12 N1 -0.5(2) . . . . ?
C25 C11 C12 N1 177.8(2) . . . . ?
C9 C11 C12 C13 113.4(2) . . . . ?
C25 C11 C12 C13 -68.2(3) . . . . ?
C9 C11 C12 C19 -117.2(2) . . . . ?
C25 C11 C12 C19 61.1(3) . . . . ?
N1 C12 C13 C18 -107.9(3) . . . . ?
C19 C12 C13 C18 15.1(3) . . . . ?
C11 C12 C13 C18 142.8(2) . . . . ?
N1 C12 C13 C14 65.9(3) . . . . ?
C19 C12 C13 C14 -171.1(2) . . . . ?
C11 C12 C13 C14 -43.4(3) . . . . ?
C18 C13 C14 C15 -0.6(4) . . . . ?
C12 C13 C14 C15 -174.7(3) . . . . ?
C13 C14 C15 C16 1.3(5) . . . . ?
C14 C15 C16 C17 -1.7(5) . . . . ?
C15 C16 C17 C18 1.3(5) . . . . ?
C14 C13 C18 C17 0.2(4) . . . . ?
C12 C13 C18 C17 174.0(3) . . . . ?
C16 C17 C18 C13 -0.5(5) . . . . ?
N1 C12 C19 C20 -1.3(3) . . . . ?
C13 C12 C19 C20 -122.0(2) . . . . ?
C11 C12 C19 C20 107.7(3) . . . . ?
N1 C12 C19 C24 -179.3(2) . . . . ?
C13 C12 C19 C24 60.0(3) . . . . ?
C11 C12 C19 C24 -70.3(3) . . . . ?
C24 C19 C20 C21 -1.1(4) . . . . ?
C12 C19 C20 C21 -179.2(2) . . . . ?
C19 C20 C21 C22 0.0(4) . . . . ?
C20 C21 C22 C23 1.2(4) . . . . ?
C21 C22 C23 C24 -1.3(4) . . . . ?
C22 C23 C24 C19 0.1(4) . . . . ?
C20 C19 C24 C23 1.0(4) . . . . ?
C12 C19 C24 C23 179.2(2) . . . . ?
C9 C11 C25 C30 -124.5(3) . . . . ?
C12 C11 C25 C30 57.4(3) . . . . ?
C9 C11 C25 C26 53.7(3) . . . . ?
C12 C11 C25 C26 -124.4(3) . . . . ?
C30 C25 C26 C27 1.6(4) . . . . ?
C11 C25 C26 C27 -176.7(3) . . . . ?
C25 C26 C27 C28 -0.2(5) . . . . ?
C26 C27 C28 C29 -1.1(5) . . . . ?
C27 C28 C29 C30 1.0(5) . . . . ?
C28 C29 C30 C25 0.5(5) . . . . ?
C26 C25 C30 C29 -1.7(4) . . . . ?
C11 C25 C30 C29 176.5(2) . . . . ?
C7 C8 N1 C1 1.7(3) . . . . ?
C9 C8 N1 C1 -174.75(19) . . . . ?
C7 C8 N1 C12 172.4(2) . . . . ?
C9 C8 N1 C12 -4.1(3) . . . . ?
C2 C1 N1 C8 179.9(2) . . . . ?
C6 C1 N1 C8 -1.6(2) . . . . ?
C2 C1 N1 C12 12.5(4) . . . . ?
C6 C1 N1 C12 -169.0(2) . . . . ?
C13 C12 N1 C8 -117.2(2) . . . . ?
C19 C12 N1 C8 118.5(2) . . . . ?
C11 C12 N1 C8 2.8(2) . . . . ?
C13 C12 N1 C1 49.9(3) . . . . ?
C19 C12 N1 C1 -74.4(3) . . . . ?
C11 C12 N1 C1 169.9(2) . . . . ?
C31 C31 C32 C33 -175.9(11) 2_676 . . . ?
