#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/49/4024977.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_4024977
loop_
_publ_author_name
'Braulio Rodriguez-Molina'
'Ma. Eugenia Ochoa'
'Norberto Farfán'
'Rosa Santillan'
'Miguel A. García-Garibay'
_publ_contact_author_address
;
      Chemistry and Biochemistry Department
      University of California Los Angeles
      Charles E. Young Drive East
      Los Angeles, CA 90095
      USA
;
_publ_contact_author_email       mgg@chem.ucla.edu
_publ_contact_author_name        'Miguel A. Garcia-Garibay'
_publ_contact_author_phone       '310 825 3159'
_publ_section_title
;
Synthesis, Characterization, and Rotational Dynamics of Crystalline
Molecular Compasses with N-Heterocyclic Rotators
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8554
_journal_page_last               8565
_journal_paper_doi               10.1021/jo901261j
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C46 H32 N2'
_chemical_formula_sum            'C46 H32 N2'
_chemical_formula_weight         612.74
_chemical_name_systematic
;
 3,6-Bis(3,3,3-triphenylpropynyl)pyridazine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2009-05-17T22:24:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.0690(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.01140(10)
_cell_length_b                   15.1195(2)
_cell_length_c                   24.9752(5)
_cell_measurement_reflns_used    6980
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_measurement_wavelength     0.71073
_cell_volume                     3389.51(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.934478E-1
_diffrn_orient_matrix_UB_12      0.358347E-1
_diffrn_orient_matrix_UB_13      -0.51203E-2
_diffrn_orient_matrix_UB_21      0.218217E-1
_diffrn_orient_matrix_UB_22      0.138013E-1
_diffrn_orient_matrix_UB_23      -0.376692E-1
_diffrn_orient_matrix_UB_31      -0.565921E-1
_diffrn_orient_matrix_UB_32      -0.538504E-1
_diffrn_orient_matrix_UB_33      -0.130616E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            13797
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.47
_diffrn_source                   'Enraf Nonius Kappa CCD'
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       0.0076(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         7604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0744P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.152
_reflns_number_gt                3750
_reflns_number_total             7604
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            jo901261j_si_003.cif
_cod_data_source_block           import
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4024977
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0766(2) 0.99461(12) 0.11255(7) 0.0473(5) Uani 1 1 d . . .
H1 H 1.1581 1.0224 0.0995 0.057 Uiso 1 1 calc R . .
C2 C 0.9329(2) 1.02609(11) 0.10016(7) 0.0431(5) Uani 1 1 d . . .
C3 C 0.9011(2) 1.10185(13) 0.06633(8) 0.0508(5) Uani 1 1 d . . .
C4 C 0.8709(2) 1.16418(12) 0.03810(7) 0.0474(5) Uani 1 1 d . . .
C5 C 0.8314(2) 1.24324(12) 0.00468(7) 0.0443(3) Uani 1 1 d . . .
C6 C 0.97671(19) 1.28117(12) -0.01436(7) 0.0439(5) Uani 1 1 d . . .
C7 C 1.0725(2) 1.22684(14) -0.03931(8) 0.0551(5) Uani 1 1 d . . .
H7 H 1.0505 1.1669 -0.0426 0.066 Uiso 1 1 calc R . .
C8 C 1.1996(2) 1.25841(17) -0.05954(8) 0.0628(6) Uani 1 1 d . . .
H8 H 1.2613 1.2198 -0.0763 0.075 Uiso 1 1 calc R . .
C9 C 1.2352(3) 1.34491(18) -0.05521(11) 0.0762(7) Uani 1 1 d . . .
H9 H 1.3211 1.3663 -0.0688 0.091 Uiso 1 1 calc R . .
C10 C 1.1443(3) 1.39991(17) -0.03089(13) 0.1031(10) Uani 1 1 d . . .
H10 H 1.1681 1.4597 -0.0278 0.124 Uiso 1 1 calc R . .
C11 C 1.0161(3) 1.36896(14) -0.01040(11) 0.0796(7) Uani 1 1 d . . .
H11 H 0.9555 1.4083 0.0063 0.095 Uiso 1 1 calc R . .
C12 C 0.7529(2) 1.30869(12) 0.04038(7) 0.0458(5) Uani 1 1 d . . .
C13 C 0.8222(3) 1.33313(16) 0.08957(9) 0.0803(8) Uani 1 1 d . . .
H13 H 0.9151 1.3095 0.1007 0.096 Uiso 1 1 calc R . .
C14 C 0.7573(4) 1.39149(18) 0.12247(10) 0.0967(9) Uani 1 1 d . . .
H14 H 0.8069 1.4069 0.1554 0.116 Uiso 1 1 calc R . .
C15 C 0.6220(3) 1.42687(18) 0.10756(11) 0.0850(8) Uani 1 1 d . . .
H15 H 0.5779 1.4663 0.13 0.102 Uiso 1 1 calc R . .
C16 C 0.5521(3) 1.4039(2) 0.05956(13) 0.1013(10) Uani 1 1 d . . .
H16 H 0.459 1.4277 0.0489 0.122 Uiso 1 1 calc R . .
C17 C 0.6176(2) 1.34510(16) 0.02576(10) 0.0787(7) Uani 1 1 d . . .
H17 H 0.568 1.3305 -0.0073 0.094 Uiso 1 1 calc R . .
C18 C 0.72687(19) 1.21637(12) -0.04510(7) 0.0431(5) Uani 1 1 d . . .
C19 C 0.6432(2) 1.13972(13) -0.04679(8) 0.0534(5) Uani 1 1 d . . .
H19 H 0.6544 1.1001 -0.0182 0.064 Uiso 1 1 calc R . .
C20 C 0.5427(2) 1.12114(16) -0.09074(9) 0.0663(6) Uani 1 1 d . . .
H20 H 0.487 1.0693 -0.0913 0.08 Uiso 1 1 calc R . .
C21 C 0.5250(2) 1.17847(18) -0.13320(9) 0.0710(7) Uani 1 1 d . . .
H21 H 0.4565 1.1663 -0.1623 0.085 Uiso 1 1 calc R . .
C22 C 0.6086(3) 1.25367(18) -0.13239(9) 0.0736(7) Uani 1 1 d . . .
H22 H 0.5982 1.2926 -0.1613 0.088 Uiso 1 1 calc R . .
C23 C 0.7090(2) 1.27240(14) -0.08869(8) 0.0609(6) Uani 1 1 d . . .
H23 H 0.7655 1.3239 -0.0888 0.073 Uiso 1 1 calc R . .
C24 C 1.0945(2) 0.92170(12) 0.14446(7) 0.0443(5) Uani 1 1 d . . .
H24 H 1.1884 0.8978 0.1535 0.053 Uiso 1 1 calc R . .
C25 C 0.96824(19) 0.88418(11) 0.16305(7) 0.0397(4) Uani 1 1 d . . .
C26 C 0.9734(2) 0.80679(12) 0.19630(7) 0.0443(3) Uani 1 1 d . . .
C27 C 0.97162(19) 0.74096(12) 0.22262(7) 0.0433(4) Uani 1 1 d . . .
C28 C 0.95642(18) 0.65794(11) 0.25314(7) 0.0404(4) Uani 1 1 d . . .
C29 C 0.78732(19) 0.63973(12) 0.25342(7) 0.0435(5) Uani 1 1 d . . .
C30 C 0.6972(2) 0.70581(14) 0.27082(9) 0.0642(6) Uani 1 1 d . . .
H30 H 0.7385 0.7606 0.2803 0.077 Uiso 1 1 calc R . .
C31 C 0.5469(2) 0.69187(17) 0.27437(10) 0.0762(7) Uani 1 1 d . . .
H31 H 0.4887 0.7368 0.2869 0.091 Uiso 1 1 calc R . .
C32 C 0.4834(2) 0.61290(18) 0.25963(9) 0.0693(6) Uani 1 1 d . . .
H32 H 0.3821 0.6037 0.2619 0.083 Uiso 1 1 calc R . .
C33 C 0.5702(2) 0.54752(17) 0.24151(8) 0.0671(6) Uani 1 1 d . . .
H33 H 0.5273 0.4937 0.2309 0.081 Uiso 1 1 calc R . .
C34 C 0.7223(2) 0.56037(14) 0.23870(8) 0.0574(6) Uani 1 1 d . . .
H34 H 0.7802 0.5148 0.2268 0.069 Uiso 1 1 calc R . .
C35 C 1.03664(18) 0.58217(12) 0.22577(7) 0.0419(4) Uani 1 1 d . . .
C36 C 1.0592(3) 0.58517(14) 0.17226(8) 0.0663(6) Uani 1 1 d . . .
H36 H 1.025 0.6336 0.1518 0.08 Uiso 1 1 calc R . .
C37 C 1.1317(3) 0.51775(16) 0.14814(10) 0.0852(8) Uani 1 1 d . . .
H37 H 1.1457 0.5213 0.1118 0.102 Uiso 1 1 calc R . .
C38 C 1.1831(3) 0.44590(15) 0.17708(11) 0.0758(7) Uani 1 1 d . . .
H38 H 1.2342 0.4012 0.1609 0.091 Uiso 1 1 calc R . .
C39 C 1.1585(3) 0.44065(15) 0.22996(10) 0.0767(7) Uani 1 1 d . . .
H39 H 1.19 0.391 0.2498 0.092 Uiso 1 1 calc R . .
C40 C 1.0875(2) 0.50824(13) 0.25438(9) 0.0649(6) Uani 1 1 d . . .
H40 H 1.0734 0.5041 0.2907 0.078 Uiso 1 1 calc R . .
C41 C 1.02828(19) 0.67007(11) 0.31137(7) 0.0415(4) Uani 1 1 d . . .
C42 C 0.9658(2) 0.63536(15) 0.35492(8) 0.0625(6) Uani 1 1 d . . .
H42 H 0.8749 0.6061 0.3498 0.075 Uiso 1 1 calc R . .
C43 C 1.0355(3) 0.64319(17) 0.40618(9) 0.0768(7) Uani 1 1 d . . .
H43 H 0.9915 0.619 0.4352 0.092 Uiso 1 1 calc R . .
C44 C 1.1688(3) 0.68636(17) 0.41454(10) 0.0754(7) Uani 1 1 d . . .
H44 H 1.2152 0.6925 0.4491 0.091 Uiso 1 1 calc R . .
C45 C 1.2328(3) 0.72024(15) 0.37162(11) 0.0747(7) Uani 1 1 d . . .
H45 H 1.3243 0.7487 0.377 0.09 Uiso 1 1 calc R . .
C46 C 1.1632(2) 0.71279(13) 0.32002(8) 0.0563(5) Uani 1 1 d . . .
H46 H 1.2078 0.7368 0.2911 0.068 Uiso 1 1 calc R . .
N1 N 0.81367(17) 0.98729(10) 0.11832(6) 0.0531(4) Uani 1 1 d . . .
N2 N 0.83102(17) 0.91674(10) 0.15027(6) 0.0519(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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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
C24 C1 C2 117.86(17) . . ?
C24 C1 H1 121.1 . . ?
C2 C1 H1 121.1 . . ?
N1 C2 C1 122.36(16) . . ?
N1 C2 C3 115.10(16) . . ?
C1 C2 C3 122.53(17) . . ?
C4 C3 C2 178.3(2) . . ?
C3 C4 C5 178.0(2) . . ?
C4 C5 C12 106.90(15) . . ?
C4 C5 C6 107.77(14) . . ?
C12 C5 C6 112.59(15) . . ?
C4 C5 C18 109.85(14) . . ?
C12 C5 C18 110.79(14) . . ?
C6 C5 C18 108.86(14) . . ?
C11 C6 C7 116.08(19) . . ?
C11 C6 C5 123.86(18) . . ?
C7 C6 C5 119.99(17) . . ?
C6 C7 C8 122.2(2) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C9 C8 C7 120.4(2) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 119.0(2) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C9 C10 C11 121.2(2) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C10 121.2(2) . . ?
C6 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C17 C12 C13 117.12(19) . . ?
C17 C12 C5 123.40(17) . . ?
C13 C12 C5 119.48(17) . . ?
C14 C13 C12 121.6(2) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 118.8(2) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17 120.9(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C12 C17 C16 121.0(2) . . ?
C12 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C23 C18 C19 117.81(17) . . ?
C23 C18 C5 119.62(16) . . ?
C19 C18 C5 122.49(16) . . ?
C18 C19 C20 120.7(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 120.5(2) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 119.4(2) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 120.3(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C18 C23 C22 121.3(2) . . ?
C18 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C1 C24 C25 117.99(16) . . ?
C1 C24 H24 121 . . ?
C25 C24 H24 121 . . ?
N2 C25 C24 122.38(16) . . ?
N2 C25 C26 114.78(16) . . ?
C24 C25 C26 122.82(15) . . ?
C27 C26 C25 176.85(19) . . ?
C26 C27 C28 175.13(18) . . ?
C27 C28 C35 109.42(14) . . ?
C27 C28 C29 106.78(13) . . ?
C35 C28 C29 111.65(14) . . ?
C27 C28 C41 109.43(14) . . ?
C35 C28 C41 109.25(13) . . ?
C29 C28 C41 110.27(14) . . ?
C34 C29 C30 117.90(18) . . ?
C34 C29 C28 123.48(17) . . ?
C30 C29 C28 118.59(16) . . ?
C31 C30 C29 121.1(2) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C30 120.5(2) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 119.1(2) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C32 C33 C34 120.8(2) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C29 C34 C33 120.5(2) . . ?
C29 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C36 C35 C40 117.36(18) . . ?
C36 C35 C28 121.49(16) . . ?
C40 C35 C28 121.15(17) . . ?
C35 C36 C37 121.3(2) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C38 C37 C36 120.7(2) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C39 C38 C37 119.0(2) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C38 C39 C40 120.6(2) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C39 C40 C35 121.1(2) . . ?
C39 C40 H40 119.4 . . ?
C35 C40 H40 119.4 . . ?
C42 C41 C46 118.26(18) . . ?
C42 C41 C28 122.13(16) . . ?
C46 C41 C28 119.52(17) . . ?
C41 C42 C43 121.2(2) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C44 C43 C42 120.3(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 119.1(2) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 120.9(2) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C41 C46 C45 120.3(2) . . ?
C41 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
N2 N1 C2 119.89(14) . . ?
N1 N2 C25 119.50(15) . . ?
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 C24 1.361(2) . ?
C1 C2 1.389(2) . ?
C1 H1 0.93 . ?
C2 N1 1.338(2) . ?
C2 C3 1.437(2) . ?
C3 C4 1.194(2) . ?
C4 C5 1.483(2) . ?
C5 C12 1.545(3) . ?
C5 C6 1.542(3) . ?
C5 C18 1.546(2) . ?
C6 C11 1.375(3) . ?
C6 C7 1.379(3) . ?
C7 C8 1.378(3) . ?
C7 H7 0.93 . ?
C8 C9 1.349(3) . ?
C8 H8 0.93 . ?
C9 C10 1.349(4) . ?
C9 H9 0.93 . ?
C10 C11 1.386(3) . ?
C10 H10 0.93 . ?
C11 H11 0.93 . ?
C12 C17 1.358(3) . ?
C12 C13 1.378(3) . ?
C13 C14 1.371(3) . ?
C13 H13 0.93 . ?
C14 C15 1.354(3) . ?
C14 H14 0.93 . ?
C15 C16 1.349(3) . ?
C15 H15 0.93 . ?
C16 C17 1.393(3) . ?
C16 H16 0.93 . ?
C17 H17 0.93 . ?
C18 C23 1.378(3) . ?
C18 C19 1.381(3) . ?
C19 C20 1.389(3) . ?
C19 H19 0.93 . ?
C20 C21 1.368(3) . ?
C20 H20 0.93 . ?
C21 C22 1.363(3) . ?
C21 H21 0.93 . ?
C22 C23 1.384(3) . ?
C22 H22 0.93 . ?
C23 H23 0.93 . ?
C24 C25 1.387(2) . ?
C24 H24 0.93 . ?
C25 N2 1.343(2) . ?
C25 C26 1.433(2) . ?
C26 C27 1.194(2) . ?
C27 C28 1.481(2) . ?
C28 C35 1.546(2) . ?
C28 C29 1.549(2) . ?
C28 C41 1.550(2) . ?
C29 C34 1.371(3) . ?
C29 C30 1.381(3) . ?
C30 C31 1.381(3) . ?
C30 H30 0.93 . ?
C31 C32 1.361(3) . ?
C31 H31 0.93 . ?
C32 C33 1.362(3) . ?
C32 H32 0.93 . ?
C33 C34 1.392(3) . ?
C33 H33 0.93 . ?
C34 H34 0.93 . ?
C35 C36 1.370(3) . ?
C35 C40 1.383(2) . ?
C36 C37 1.378(3) . ?
C36 H36 0.93 . ?
C37 C38 1.363(3) . ?
C37 H37 0.93 . ?
C38 C39 1.361(3) . ?
C38 H38 0.93 . ?
C39 C40 1.377(3) . ?
C39 H39 0.93 . ?
C40 H40 0.93 . ?
C41 C42 1.373(3) . ?
C41 C46 1.376(2) . ?
C42 C43 1.380(3) . ?
C42 H42 0.93 . ?
C43 C44 1.367(3) . ?
C43 H43 0.93 . ?
C44 C45 1.361(3) . ?
C44 H44 0.93 . ?
C45 C46 1.387(3) . ?
C45 H45 0.93 . ?
C46 H46 0.93 . ?
N1 N2 1.333(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C24 C1 C2 N1 -0.1(3) . . . . ?
C24 C1 C2 C3 -179.24(17) . . . . ?
C4 C5 C6 C11 -131.1(2) . . . . ?
C12 C5 C6 C11 -13.5(2) . . . . ?
C18 C5 C6 C11 109.8(2) . . . . ?
C4 C5 C6 C7 52.1(2) . . . . ?
C12 C5 C6 C7 169.73(15) . . . . ?
C18 C5 C6 C7 -67.0(2) . . . . ?
C11 C6 C7 C8 -0.5(3) . . . . ?
C5 C6 C7 C8 176.55(16) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C7 C6 C11 C10 0.5(3) . . . . ?
C5 C6 C11 C10 -176.5(2) . . . . ?
C9 C10 C11 C6 -0.3(4) . . . . ?
C4 C5 C12 C17 -127.2(2) . . . . ?
C6 C5 C12 C17 114.6(2) . . . . ?
C18 C5 C12 C17 -7.5(3) . . . . ?
C4 C5 C12 C13 53.5(2) . . . . ?
C6 C5 C12 C13 -64.7(2) . . . . ?
C18 C5 C12 C13 173.14(18) . . . . ?
C17 C12 C13 C14 0.2(4) . . . . ?
C5 C12 C13 C14 179.5(2) . . . . ?
C12 C13 C14 C15 0.2(5) . . . . ?
C13 C14 C15 C16 -0.3(5) . . . . ?
C14 C15 C16 C17 -0.1(5) . . . . ?
C13 C12 C17 C16 -0.6(4) . . . . ?
C5 C12 C17 C16 -179.9(2) . . . . ?
C15 C16 C17 C12 0.5(5) . . . . ?
C4 C5 C18 C23 -162.08(18) . . . . ?
C12 C5 C18 C23 80.0(2) . . . . ?
C6 C5 C18 C23 -44.3(2) . . . . ?
C4 C5 C18 C19 21.5(2) . . . . ?
C12 C5 C18 C19 -96.4(2) . . . . ?
C6 C5 C18 C19 139.25(18) . . . . ?
C23 C18 C19 C20 -1.2(3) . . . . ?
C5 C18 C19 C20 175.34(18) . . . . ?
C18 C19 C20 C21 0.1(3) . . . . ?
C19 C20 C21 C22 0.9(3) . . . . ?
C20 C21 C22 C23 -0.9(4) . . . . ?
C19 C18 C23 C22 1.2(3) . . . . ?
C5 C18 C23 C22 -175.4(2) . . . . ?
C21 C22 C23 C18 -0.2(4) . . . . ?
C2 C1 C24 C25 -0.7(3) . . . . ?
C1 C24 C25 N2 0.6(3) . . . . ?
C1 C24 C25 C26 179.19(17) . . . . ?
C27 C28 C29 C34 128.87(18) . . . . ?
C35 C28 C29 C34 9.3(2) . . . . ?
C41 C28 C29 C34 -112.32(19) . . . . ?
C27 C28 C29 C30 -53.0(2) . . . . ?
C35 C28 C29 C30 -172.60(17) . . . . ?
C41 C28 C29 C30 65.8(2) . . . . ?
C34 C29 C30 C31 1.3(3) . . . . ?
C28 C29 C30 C31 -176.87(19) . . . . ?
C29 C30 C31 C32 -1.4(3) . . . . ?
C30 C31 C32 C33 0.3(3) . . . . ?
C31 C32 C33 C34 0.9(3) . . . . ?
C30 C29 C34 C33 -0.1(3) . . . . ?
C28 C29 C34 C33 177.95(17) . . . . ?
C32 C33 C34 C29 -1.0(3) . . . . ?
C27 C28 C35 C36 -24.5(2) . . . . ?
C29 C28 C35 C36 93.5(2) . . . . ?
C41 C28 C35 C36 -144.26(18) . . . . ?
C27 C28 C35 C40 156.04(17) . . . . ?
C29 C28 C35 C40 -86.0(2) . . . . ?
C41 C28 C35 C40 36.3(2) . . . . ?
C40 C35 C36 C37 -1.0(3) . . . . ?
C28 C35 C36 C37 179.5(2) . . . . ?
C35 C36 C37 C38 0.0(4) . . . . ?
C36 C37 C38 C39 1.6(4) . . . . ?
C37 C38 C39 C40 -2.3(4) . . . . ?
C38 C39 C40 C35 1.3(4) . . . . ?
C36 C35 C40 C39 0.3(3) . . . . ?
C28 C35 C40 C39 179.81(19) . . . . ?
C27 C28 C41 C42 140.70(19) . . . . ?
C35 C28 C41 C42 -99.5(2) . . . . ?
C29 C28 C41 C42 23.5(2) . . . . ?
C27 C28 C41 C46 -42.9(2) . . . . ?
C35 C28 C41 C46 76.9(2) . . . . ?
C29 C28 C41 C46 -160.05(16) . . . . ?
C46 C41 C42 C43 0.3(3) . . . . ?
C28 C41 C42 C43 176.74(19) . . . . ?
C41 C42 C43 C44 0.3(4) . . . . ?
C42 C43 C44 C45 -1.0(4) . . . . ?
C43 C44 C45 C46 1.2(4) . . . . ?
C42 C41 C46 C45 -0.1(3) . . . . ?
C28 C41 C46 C45 -176.68(18) . . . . ?
C44 C45 C46 C41 -0.6(3) . . . . ?
C1 C2 N1 N2 1.2(3) . . . . ?
C3 C2 N1 N2 -179.63(16) . . . . ?
C2 N1 N2 C25 -1.3(3) . . . . ?
C24 C25 N2 N1 0.5(3) . . . . ?
C26 C25 N2 N1 -178.24(16) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659067
