#------------------------------------------------------------------------------
#$Date: 2020-06-05 12:43:11 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252686 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/63/7126330.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_7126330
loop_
_publ_author_name
'Molina, Alba'
'Díaz-Tendero, Sergio'
'Adrio, Javier'
'Carretero, Juan C.'
_publ_section_title
;
 Catalytic asymmetric synthesis of diazabicyclo[3.1.0]hexanes by
 1,3-dipolar cycloaddition of azomethine ylides with azirines.
;
_journal_issue                   37
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5050
_journal_page_last               5053
_journal_paper_doi               10.1039/d0cc01061h
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C36 H30 N2 O2'
_chemical_formula_weight         522.64
_chemical_name_common            amcpyrene_250K
_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   mixed
_audit_update_record
;
2019-06-18 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.709(3)
_cell_angle_beta                 96.541(3)
_cell_angle_gamma                116.439(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9247(4)
_cell_length_b                   9.9994(4)
_cell_length_c                   17.0160(8)
_cell_measurement_reflns_used    2953
_cell_measurement_temperature    250.(2)
_cell_measurement_theta_max      23.6256
_cell_measurement_theta_min      2.4156
_cell_volume                     1347.46(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      250.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25042
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.111
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         4919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0487
_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)+(0.0775P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1524
_reflns_number_gt                2715
_reflns_number_total             4919
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc01061h2.cif
_cod_data_source_block           02793AlbaMolina
_cod_depositor_comments
'Adding full bibliography for 7126329--7126330.cif.'
_cod_database_code               7126330
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.5460(3) 0.5449(3) 0.37129(15) 0.0339(6) Uani d . . . 1 . .
H H1 0.5955 0.4905 0.4048 0.041 Uiso calc U . R 1 . .
C C2 0.6963(3) 0.6021(2) 0.26166(15) 0.0329(6) Uani d . . . 1 . .
C C3 0.5154(3) 0.4779(2) 0.23397(14) 0.0309(6) Uani d . . . 1 . .
C C4 0.3741(3) 0.5176(3) 0.24326(15) 0.0332(6) Uani d . . . 1 . .
H H4 0.4096 0.6249 0.257 0.04 Uiso calc U . R 1 . .
C C5 0.7516(3) 0.7300(3) 0.20673(16) 0.0366(6) Uani d . . . 1 . .
C C6 0.9161(4) 0.8480(3) 0.10583(17) 0.0501(8) Uani d . . . 1 . .
H H6A 1.0085 0.9361 0.1357 0.06 Uiso calc U . R 1 . .
H H6B 0.8266 0.8748 0.0854 0.06 Uiso calc U . R 1 . .
C C7 0.9773(4) 0.7991(3) 0.03991(19) 0.0647(9) Uani d . . . 1 . .
H H7A 1.0666 0.7738 0.0607 0.097 Uiso calc U . R 1 . .
H H7B 1.0208 0.8793 0.0047 0.097 Uiso calc U . R 1 . .
H H7C 0.8851 0.7118 0.0108 0.097 Uiso calc U . R 1 . .
C C8 0.8174(3) 0.5325(3) 0.27536(16) 0.0406(7) Uani d . . . 1 . .
H H8A 0.9278 0.6086 0.2983 0.061 Uiso calc U . R 1 . .
H H8B 0.8261 0.4912 0.2252 0.061 Uiso calc U . R 1 . .
H H8C 0.7751 0.4533 0.3113 0.061 Uiso calc U . R 1 . .
C C9 0.4859(3) 0.3566(2) 0.17314(15) 0.0327(6) Uani d . . . 1 . .
C C10 0.5099(3) 0.3910(3) 0.09586(16) 0.0427(7) Uani d . . . 1 . .
H H10 0.5486 0.491 0.0828 0.051 Uiso calc U . R 1 . .
C C11 0.4777(4) 0.2805(3) 0.03709(17) 0.0487(7) Uani d . . . 1 . .
H H11 0.4948 0.3057 -0.0153 0.058 Uiso calc U . R 1 . .
C C12 0.4208(4) 0.1347(3) 0.05575(18) 0.0491(8) Uani d . . . 1 . .
H H12 0.3973 0.059 0.0162 0.059 Uiso calc U . R 1 . .
C C13 0.3986(4) 0.1000(3) 0.13237(19) 0.0527(8) Uani d . . . 1 . .
H H13 0.3609 0 0.1453 0.063 Uiso calc U . R 1 . .
C C14 0.4306(4) 0.2089(3) 0.19089(17) 0.0449(7) Uani d . . . 1 . .
H H14 0.4147 0.1828 0.2433 0.054 Uiso calc U . R 1 . .
C C15 0.2009(3) 0.4333(3) 0.20059(15) 0.0346(6) Uani d . . . 1 . .
C C16 0.1398(4) 0.5003(3) 0.14344(16) 0.0435(7) Uani d . . . 1 . .
H H16 0.2101 0.5976 0.1304 0.052 Uiso calc U . R 1 . .
C C17 -0.0241(4) 0.4253(4) 0.10533(18) 0.0548(8) Uani d . . . 1 . .
H H17 -0.0646 0.472 0.0667 0.066 Uiso calc U . R 1 . .
C C18 -0.1278(4) 0.2826(4) 0.12374(19) 0.0550(8) Uani d . . . 1 . .
H H18 -0.239 0.2316 0.0978 0.066 Uiso calc U . R 1 . .
C C19 -0.0684(4) 0.2156(3) 0.17984(19) 0.0539(8) Uani d . . . 1 . .
H H19 -0.1392 0.1181 0.1924 0.065 Uiso calc U . R 1 . .
C C20 0.0941(4) 0.2893(3) 0.21833(18) 0.0469(7) Uani d . . . 1 . .
H H20 0.1331 0.2417 0.257 0.056 Uiso calc U . R 1 . .
C C21 0.4599(3) 0.6057(2) 0.42297(14) 0.0315(6) Uani d . . . 1 . .
C C22 0.2853(3) 0.5492(3) 0.41090(15) 0.0381(7) Uani d . . . 1 . .
H H22 0.2219 0.4693 0.3726 0.046 Uiso calc U . R 1 . .
C C23 0.2028(3) 0.6069(3) 0.45338(16) 0.0403(7) Uani d . . . 1 . .
H H23 0.0845 0.5664 0.4432 0.048 Uiso calc U . R 1 . .
C C24 0.2912(3) 0.7247(3) 0.51138(15) 0.0348(6) Uani d . . . 1 . .
C C25 0.4690(3) 0.7815(2) 0.52704(14) 0.0310(6) Uani d . . . 1 . .
C C26 0.5548(3) 0.7206(2) 0.48289(14) 0.0301(6) Uani d . . . 1 . .
C C27 0.2097(4) 0.7888(3) 0.55627(17) 0.0450(7) Uani d . . . 1 . .
H H27 0.0918 0.7515 0.5462 0.054 Uiso calc U . R 1 . .
C C28 0.2972(4) 0.8999(3) 0.61199(17) 0.0450(7) Uani d . . . 1 . .
H H28 0.2396 0.9391 0.6404 0.054 Uiso calc U . R 1 . .
C C29 0.4758(3) 0.9606(3) 0.62936(16) 0.0371(7) Uani d . . . 1 . .
C C30 0.5613(3) 0.8999(2) 0.58643(14) 0.0313(6) Uani d . . . 1 . .
C C31 0.5703(4) 1.0770(3) 0.68733(16) 0.0448(7) Uani d . . . 1 . .
H H31 0.5149 1.1177 0.7163 0.054 Uiso calc U . R 1 . .
C C32 0.7419(4) 1.1329(3) 0.70280(18) 0.0507(8) Uani d . . . 1 . .
H H32 0.8028 1.2126 0.7415 0.061 Uiso calc U . R 1 . .
C C33 0.8265(4) 1.0738(3) 0.66233(17) 0.0467(7) Uani d . . . 1 . .
H H33 0.9443 1.1123 0.6742 0.056 Uiso calc U . R 1 . .
C C34 0.7381(3) 0.9572(3) 0.60378(15) 0.0359(6) Uani d . . . 1 . .
C C35 0.8207(3) 0.8915(3) 0.56101(16) 0.0395(7) Uani d . . . 1 . .
H H35 0.938 0.9267 0.5731 0.047 Uiso calc U . R 1 . .
C C36 0.7343(3) 0.7803(3) 0.50379(15) 0.0353(6) Uani d . . . 1 . .
H H36 0.7933 0.7406 0.4767 0.042 Uiso calc U . R 1 . .
N N1 0.6831(3) 0.6660(2) 0.33710(13) 0.0365(6) Uani d . . . 1 . .
H H1N 0.659(3) 0.745(3) 0.3290(15) 0.050(8) Uiso d . . . 1 . .
N N2 0.4279(3) 0.4395(2) 0.30481(12) 0.0332(5) Uani d . . . 1 . .
O O1 0.8511(2) 0.72399(18) 0.15706(11) 0.0447(5) Uani d . . . 1 . .
O O2 0.7097(3) 0.8285(2) 0.20923(13) 0.0658(7) Uani d . . . 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 N2 . . 107.80(19) ?
N1 C1 C21 . . 111.51(18) ?
N2 C1 C21 . . 112.9(2) ?
N1 C1 H1 . . 108.2 ?
N2 C1 H1 . . 108.2 ?
C21 C1 H1 . . 108.2 ?
N1 C2 C8 . . 109.9(2) ?
N1 C2 C5 . . 105.88(19) ?
C8 C2 C5 . . 114.0(2) ?
N1 C2 C3 . . 104.32(18) ?
C8 C2 C3 . . 109.61(18) ?
C5 C2 C3 . . 112.5(2) ?
N2 C3 C9 . . 119.55(19) ?
N2 C3 C4 . . 59.43(15) ?
C9 C3 C4 . . 118.9(2) ?
N2 C3 C2 . . 106.76(18) ?
C9 C3 C2 . . 120.5(2) ?
C4 C3 C2 . . 116.03(19) ?
N2 C4 C15 . . 116.4(2) ?
N2 C4 C3 . . 59.25(15) ?
C15 C4 C3 . . 123.5(2) ?
N2 C4 H4 . . 115.3 ?
C15 C4 H4 . . 115.3 ?
C3 C4 H4 . . 115.3 ?
O2 C5 O1 . . 122.9(2) ?
O2 C5 C2 . . 123.1(2) ?
O1 C5 C2 . . 114.0(2) ?
O1 C6 C7 . . 107.7(2) ?
O1 C6 H6A . . 110.2 ?
C7 C6 H6A . . 110.2 ?
O1 C6 H6B . . 110.2 ?
C7 C6 H6B . . 110.2 ?
H6A C6 H6B . . 108.5 ?
C6 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C6 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C2 C8 H8A . . 109.5 ?
C2 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C2 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C10 C9 C14 . . 118.2(2) ?
C10 C9 C3 . . 119.4(2) ?
C14 C9 C3 . . 122.3(2) ?
C9 C10 C11 . . 121.1(2) ?
C9 C10 H10 . . 119.4 ?
C11 C10 H10 . . 119.4 ?
C12 C11 C10 . . 119.7(3) ?
C12 C11 H11 . . 120.1 ?
C10 C11 H11 . . 120.1 ?
C13 C12 C11 . . 119.5(3) ?
C13 C12 H12 . . 120.3 ?
C11 C12 H12 . . 120.3 ?
C12 C13 C14 . . 121.1(3) ?
C12 C13 H13 . . 119.4 ?
C14 C13 H13 . . 119.4 ?
C13 C14 C9 . . 120.4(3) ?
C13 C14 H14 . . 119.8 ?
C9 C14 H14 . . 119.8 ?
C16 C15 C20 . . 118.3(3) ?
C16 C15 C4 . . 119.9(2) ?
C20 C15 C4 . . 121.8(2) ?
C15 C16 C17 . . 120.5(3) ?
C15 C16 H16 . . 119.7 ?
C17 C16 H16 . . 119.7 ?
C18 C17 C16 . . 120.2(3) ?
C18 C17 H17 . . 119.9 ?
C16 C17 H17 . . 119.9 ?
C19 C18 C17 . . 119.6(3) ?
C19 C18 H18 . . 120.2 ?
C17 C18 H18 . . 120.2 ?
C18 C19 C20 . . 120.7(3) ?
C18 C19 H19 . . 119.6 ?
C20 C19 H19 . . 119.6 ?
C19 C20 C15 . . 120.6(3) ?
C19 C20 H20 . . 119.7 ?
C15 C20 H20 . . 119.7 ?
C22 C21 C26 . . 119.3(2) ?
C22 C21 C1 . . 119.9(2) ?
C26 C21 C1 . . 120.8(2) ?
C23 C22 C21 . . 121.8(2) ?
C23 C22 H22 . . 119.1 ?
C21 C22 H22 . . 119.1 ?
C22 C23 C24 . . 121.2(2) ?
C22 C23 H23 . . 119.4 ?
C24 C23 H23 . . 119.4 ?
C23 C24 C25 . . 118.4(2) ?
C23 C24 C27 . . 122.8(2) ?
C25 C24 C27 . . 118.8(2) ?
C24 C25 C30 . . 119.4(2) ?
C24 C25 C26 . . 120.3(2) ?
C30 C25 C26 . . 120.4(2) ?
C21 C26 C25 . . 118.9(2) ?
C21 C26 C36 . . 123.9(2) ?
C25 C26 C36 . . 117.2(2) ?
C28 C27 C24 . . 121.5(3) ?
C28 C27 H27 . . 119.3 ?
C24 C27 H27 . . 119.3 ?
C27 C28 C29 . . 121.5(3) ?
C27 C28 H28 . . 119.2 ?
C29 C28 H28 . . 119.2 ?
C31 C29 C30 . . 118.6(3) ?
C31 C29 C28 . . 122.6(2) ?
C30 C29 C28 . . 118.8(2) ?
C34 C30 C25 . . 120.4(2) ?
C34 C30 C29 . . 119.5(2) ?
C25 C30 C29 . . 120.1(2) ?
C32 C31 C29 . . 121.3(3) ?
C32 C31 H31 . . 119.3 ?
C29 C31 H31 . . 119.3 ?
C31 C32 C33 . . 120.8(3) ?
C31 C32 H32 . . 119.6 ?
C33 C32 H32 . . 119.6 ?
C32 C33 C34 . . 120.3(3) ?
C32 C33 H33 . . 119.8 ?
C34 C33 H33 . . 119.8 ?
C33 C34 C30 . . 119.5(2) ?
C33 C34 C35 . . 122.1(3) ?
C30 C34 C35 . . 118.4(2) ?
C36 C35 C34 . . 121.6(2) ?
C36 C35 H35 . . 119.2 ?
C34 C35 H35 . . 119.2 ?
C35 C36 C26 . . 122.0(2) ?
C35 C36 H36 . . 119.0 ?
C26 C36 H36 . . 119.0 ?
C2 N1 C1 . . 106.23(18) ?
C2 N1 H1N . . 110.7(16) ?
C1 N1 H1N . . 110.6(17) ?
C3 N2 C4 . . 61.32(15) ?
C3 N2 C1 . . 106.67(18) ?
C4 N2 C1 . . 111.89(18) ?
C5 O1 C6 . . 116.60(19) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.471(3) ?
C1 N2 . 1.487(3) ?
C1 C21 . 1.513(3) ?
C1 H1 . 0.99 ?
C2 N1 . 1.467(3) ?
C2 C8 . 1.525(3) ?
C2 C5 . 1.525(3) ?
C2 C3 . 1.548(3) ?
C3 N2 . 1.473(3) ?
C3 C9 . 1.495(3) ?
C3 C4 . 1.503(3) ?
C4 N2 . 1.475(3) ?
C4 C15 . 1.482(3) ?
C4 H4 . 0.99 ?
C5 O2 . 1.200(3) ?
C5 O1 . 1.313(3) ?
C6 O1 . 1.462(3) ?
C6 C7 . 1.470(4) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C7 H7A . 0.97 ?
C7 H7B . 0.97 ?
C7 H7C . 0.97 ?
C8 H8A . 0.97 ?
C8 H8B . 0.97 ?
C8 H8C . 0.97 ?
C9 C10 . 1.380(3) ?
C9 C14 . 1.382(3) ?
C10 C11 . 1.389(4) ?
C10 H10 . 0.94 ?
C11 C12 . 1.369(4) ?
C11 H11 . 0.94 ?
C12 C13 . 1.367(4) ?
C12 H12 . 0.94 ?
C13 C14 . 1.375(4) ?
C13 H13 . 0.94 ?
C14 H14 . 0.94 ?
C15 C16 . 1.383(4) ?
C15 C20 . 1.388(4) ?
C16 C17 . 1.385(4) ?
C16 H16 . 0.94 ?
C17 C18 . 1.375(4) ?
C17 H17 . 0.94 ?
C18 C19 . 1.363(4) ?
C18 H18 . 0.94 ?
C19 C20 . 1.377(4) ?
C19 H19 . 0.94 ?
C20 H20 . 0.94 ?
C21 C22 . 1.389(3) ?
C21 C26 . 1.409(3) ?
C22 C23 . 1.374(3) ?
C22 H22 . 0.94 ?
C23 C24 . 1.396(4) ?
C23 H23 . 0.94 ?
C24 C25 . 1.417(3) ?
C24 C27 . 1.433(3) ?
C25 C30 . 1.419(3) ?
C25 C26 . 1.434(3) ?
C26 C36 . 1.436(3) ?
C27 C28 . 1.333(4) ?
C27 H27 . 0.94 ?
C28 C29 . 1.422(4) ?
C28 H28 . 0.94 ?
C29 C31 . 1.395(4) ?
C29 C30 . 1.419(3) ?
C30 C34 . 1.411(4) ?
C31 C32 . 1.367(4) ?
C31 H31 . 0.94 ?
C32 C33 . 1.378(4) ?
C32 H32 . 0.94 ?
C33 C34 . 1.396(3) ?
C33 H33 . 0.94 ?
C34 C35 . 1.430(3) ?
C35 C36 . 1.348(3) ?
C35 H35 . 0.94 ?
C36 H36 . 0.94 ?
N1 H1N . 0.92(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1N O2 . 0.92(3) 2.23(3) 2.700(3) 111.(2) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C2 C3 N2 . . . . -20.5(2) ?
C8 C2 C3 N2 . . . . 97.1(2) ?
C5 C2 C3 N2 . . . . -134.9(2) ?
N1 C2 C3 C9 . . . . -161.3(2) ?
C8 C2 C3 C9 . . . . -43.7(3) ?
C5 C2 C3 C9 . . . . 84.4(3) ?
N1 C2 C3 C4 . . . . 43.1(3) ?
C8 C2 C3 C4 . . . . 160.8(2) ?
C5 C2 C3 C4 . . . . -71.2(3) ?
C9 C3 C4 N2 . . . . 109.2(2) ?
C2 C3 C4 N2 . . . . -94.8(2) ?
N2 C3 C4 C15 . . . . -103.2(2) ?
C9 C3 C4 C15 . . . . 6.0(3) ?
C2 C3 C4 C15 . . . . 162.0(2) ?
N1 C2 C5 O2 . . . . -33.1(3) ?
C8 C2 C5 O2 . . . . -154.1(3) ?
C3 C2 C5 O2 . . . . 80.2(3) ?
N1 C2 C5 O1 . . . . 146.0(2) ?
C8 C2 C5 O1 . . . . 25.0(3) ?
C3 C2 C5 O1 . . . . -100.7(2) ?
N2 C3 C9 C10 . . . . 154.8(2) ?
C4 C3 C9 C10 . . . . 85.6(3) ?
C2 C3 C9 C10 . . . . -69.3(3) ?
N2 C3 C9 C14 . . . . -23.3(4) ?
C4 C3 C9 C14 . . . . -92.5(3) ?
C2 C3 C9 C14 . . . . 112.6(3) ?
C14 C9 C10 C11 . . . . 0.7(4) ?
C3 C9 C10 C11 . . . . -177.5(2) ?
C9 C10 C11 C12 . . . . 0.1(4) ?
C10 C11 C12 C13 . . . . -0.9(4) ?
C11 C12 C13 C14 . . . . 0.7(5) ?
C12 C13 C14 C9 . . . . 0.1(4) ?
C10 C9 C14 C13 . . . . -0.8(4) ?
C3 C9 C14 C13 . . . . 177.3(3) ?
N2 C4 C15 C16 . . . . 178.4(2) ?
C3 C4 C15 C16 . . . . -112.5(3) ?
N2 C4 C15 C20 . . . . 0.8(3) ?
C3 C4 C15 C20 . . . . 70.0(3) ?
C20 C15 C16 C17 . . . . 0.3(4) ?
C4 C15 C16 C17 . . . . -177.4(2) ?
C15 C16 C17 C18 . . . . -0.3(4) ?
C16 C17 C18 C19 . . . . 0.1(4) ?
C17 C18 C19 C20 . . . . 0.1(4) ?
C18 C19 C20 C15 . . . . -0.1(4) ?
C16 C15 C20 C19 . . . . 0.0(4) ?
C4 C15 C20 C19 . . . . 177.6(2) ?
N1 C1 C21 C22 . . . . 128.5(2) ?
N2 C1 C21 C22 . . . . 7.0(3) ?
N1 C1 C21 C26 . . . . -50.7(3) ?
N2 C1 C21 C26 . . . . -172.23(19) ?
C26 C21 C22 C23 . . . . 3.0(4) ?
C1 C21 C22 C23 . . . . -176.2(2) ?
C21 C22 C23 C24 . . . . -0.6(4) ?
C22 C23 C24 C25 . . . . -1.5(4) ?
C22 C23 C24 C27 . . . . 179.3(2) ?
C23 C24 C25 C30 . . . . -179.2(2) ?
C27 C24 C25 C30 . . . . 0.0(3) ?
C23 C24 C25 C26 . . . . 1.2(3) ?
C27 C24 C25 C26 . . . . -179.6(2) ?
C22 C21 C26 C25 . . . . -3.2(3) ?
C1 C21 C26 C25 . . . . 176.0(2) ?
C22 C21 C26 C36 . . . . 175.8(2) ?
C1 C21 C26 C36 . . . . -4.9(3) ?
C24 C25 C26 C21 . . . . 1.1(3) ?
C30 C25 C26 C21 . . . . -178.4(2) ?
C24 C25 C26 C36 . . . . -178.0(2) ?
C30 C25 C26 C36 . . . . 2.5(3) ?
C23 C24 C27 C28 . . . . 179.2(2) ?
C25 C24 C27 C28 . . . . 0.0(4) ?
C24 C27 C28 C29 . . . . 0.2(4) ?
C27 C28 C29 C31 . . . . 180.0(2) ?
C27 C28 C29 C30 . . . . -0.4(4) ?
C24 C25 C30 C34 . . . . 179.2(2) ?
C26 C25 C30 C34 . . . . -1.2(3) ?
C24 C25 C30 C29 . . . . -0.2(3) ?
C26 C25 C30 C29 . . . . 179.4(2) ?
C31 C29 C30 C34 . . . . 0.6(3) ?
C28 C29 C30 C34 . . . . -179.0(2) ?
C31 C29 C30 C25 . . . . -180.0(2) ?
C28 C29 C30 C25 . . . . 0.4(3) ?
C30 C29 C31 C32 . . . . 0.3(4) ?
C28 C29 C31 C32 . . . . 179.9(2) ?
C29 C31 C32 C33 . . . . -1.2(4) ?
C31 C32 C33 C34 . . . . 1.1(4) ?
C32 C33 C34 C30 . . . . -0.2(4) ?
C32 C33 C34 C35 . . . . -179.3(2) ?
C25 C30 C34 C33 . . . . 179.9(2) ?
C29 C30 C34 C33 . . . . -0.7(4) ?
C25 C30 C34 C35 . . . . -1.0(3) ?
C29 C30 C34 C35 . . . . 178.4(2) ?
C33 C34 C35 C36 . . . . -179.0(2) ?
C30 C34 C35 C36 . . . . 1.9(4) ?
C34 C35 C36 C26 . . . . -0.5(4) ?
C21 C26 C36 C35 . . . . 179.3(2) ?
C25 C26 C36 C35 . . . . -1.6(3) ?
C8 C2 N1 C1 . . . . -88.8(2) ?
C5 C2 N1 C1 . . . . 147.6(2) ?
C3 C2 N1 C1 . . . . 28.6(2) ?
N2 C1 N1 C2 . . . . -26.8(3) ?
C21 C1 N1 C2 . . . . -151.2(2) ?
C9 C3 N2 C4 . . . . -108.0(2) ?
C2 C3 N2 C4 . . . . 110.8(2) ?
C9 C3 N2 C1 . . . . 145.7(2) ?
C4 C3 N2 C1 . . . . -106.25(19) ?
C2 C3 N2 C1 . . . . 4.5(2) ?
C15 C4 N2 C3 . . . . 114.9(2) ?
C15 C4 N2 C1 . . . . -147.5(2) ?
C3 C4 N2 C1 . . . . 97.6(2) ?
N1 C1 N2 C3 . . . . 13.3(2) ?
C21 C1 N2 C3 . . . . 136.92(19) ?
N1 C1 N2 C4 . . . . -51.9(2) ?
C21 C1 N2 C4 . . . . 71.7(2) ?
O2 C5 O1 C6 . . . . 2.4(4) ?
C2 C5 O1 C6 . . . . -176.7(2) ?
C7 C6 O1 C5 . . . . -162.5(2) ?
