#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:09:59 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178423 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/44/4024481.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_4024481
loop_
_publ_author_name
'Ho-Jin Son'
'Won-Sik Han'
'Dae-Hwan Yoo'
'Kyoung-Tae Min'
'Soon-Nam Kwon'
'Jaejung Ko'
'Sang Ook Kang'
_publ_section_title
;
Fluorescence Control on Panchromatic Spectra via C-Alkylation on Arylated
Quinoxalines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3175
_journal_page_last               3178
_journal_paper_doi               10.1021/jo9002147
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C40 H42 N4'
_chemical_formula_weight         578.78
_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                102.044(2)
_cell_angle_beta                 108.516(2)
_cell_angle_gamma                99.249(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1199(11)
_cell_length_b                   12.8822(14)
_cell_length_c                   13.9569(15)
_cell_measurement_reflns_used    3374
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      25.332
_cell_measurement_theta_min      2.395
_cell_volume                     1636.0(3)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       ω-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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22819
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9897
_exptl_absorpt_correction_T_min  0.9857
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.0020(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         8201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.0558
_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)+(0.0646P)²+0.3707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1673
_reflns_number_gt                4277
_reflns_number_total             8201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo9002147_si_003.cif
_cod_data_source_block           3e
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4024481
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
N1 N 0.21018(17) 0.02010(13) 0.20416(13) 0.0383(4) Uani 1 1 d . . .
H1 H 0.2118 0.0772 0.1802 0.046 Uiso 1 1 calc R . .
N2 N 0.10350(16) -0.19397(12) 0.18866(12) 0.0352(4) Uani 1 1 d . . .
N3 N -0.2555(2) -0.57349(15) 0.30571(19) 0.0668(6) Uani 1 1 d . . .
N4 N 0.3181(2) 0.53167(16) 0.35838(19) 0.0705(6) Uani 1 1 d . . .
C1 C 0.12213(19) -0.00065(15) 0.25970(14) 0.0319(4) Uani 1 1 d . . .
C2 C 0.3008(2) -0.05412(15) 0.18570(14) 0.0344(4) Uani 1 1 d . . .
C3 C 0.2073(2) -0.17019(15) 0.15584(14) 0.0354(4) Uani 1 1 d . . .
C4 C 0.06971(19) -0.11084(14) 0.25262(14) 0.0315(4) Uani 1 1 d . . .
C5 C -0.02505(19) -0.13877(15) 0.30358(14) 0.0324(4) Uani 1 1 d . . .
C6 C -0.0638(2) -0.05413(15) 0.36017(15) 0.0379(5) Uani 1 1 d . . .
H6 H -0.1270 -0.0709 0.3947 0.045 Uiso 1 1 calc R . .
C7 C -0.0114(2) 0.05382(16) 0.36651(15) 0.0388(5) Uani 1 1 d . . .
H7 H -0.0395 0.1088 0.4058 0.047 Uiso 1 1 calc R . .
C8 C 0.0813(2) 0.08372(15) 0.31675(15) 0.0342(4) Uani 1 1 d . . .
C9 C 0.3434(2) -0.02851(18) 0.09441(15) 0.0429(5) Uani 1 1 d . . .
H9A H 0.3932 0.0491 0.1157 0.052 Uiso 1 1 calc R . .
H9B H 0.4118 -0.0712 0.0834 0.052 Uiso 1 1 calc R . .
C10 C 0.2191(2) -0.0524(2) -0.00991(17) 0.0604(7) Uani 1 1 d . . .
H10A H 0.1877 -0.1317 -0.0424 0.072 Uiso 1 1 calc R . .
H10B H 0.1382 -0.0281 0.0037 0.072 Uiso 1 1 calc R . .
C11 C 0.2576(3) 0.0029(5) -0.0856(3) 0.148(2) Uani 1 1 d . . .
H11A H 0.3461 -0.0138 -0.0918 0.177 Uiso 1 1 calc R . .
H11B H 0.1811 -0.0276 -0.1551 0.177 Uiso 1 1 calc R . .
C12 C 0.2784(6) 0.1227(5) -0.0544(5) 0.264(5) Uani 1 1 d . . .
H12A H 0.1976 0.1403 -0.0370 0.396 Uiso 1 1 calc R . .
H12B H 0.2849 0.1515 -0.1121 0.396 Uiso 1 1 calc R . .
H12C H 0.3664 0.1552 0.0065 0.396 Uiso 1 1 calc R . .
C13 C 0.43502(19) -0.03229(15) 0.28525(14) 0.0332(4) Uani 1 1 d . . .
C14 C 0.5362(2) 0.06766(17) 0.32258(17) 0.0478(5) Uani 1 1 d . . .
H14 H 0.5227 0.1207 0.2856 0.057 Uiso 1 1 calc R . .
C15 C 0.6566(2) 0.09064(18) 0.41324(18) 0.0511(6) Uani 1 1 d . . .
H15 H 0.7234 0.1588 0.4372 0.061 Uiso 1 1 calc R . .
C16 C 0.6786(2) 0.01426(19) 0.46821(16) 0.0466(5) Uani 1 1 d . . .
H16 H 0.7609 0.0294 0.5291 0.056 Uiso 1 1 calc R . .
C17 C 0.5795(2) -0.08412(18) 0.43339(16) 0.0457(5) Uani 1 1 d . . .
H17 H 0.5936 -0.1367 0.4708 0.055 Uiso 1 1 calc R . .
C18 C 0.4587(2) -0.10671(16) 0.34341(15) 0.0388(5) Uani 1 1 d . . .
H18 H 0.3910 -0.1743 0.3213 0.047 Uiso 1 1 calc R . .
C19 C 0.2358(2) -0.26403(17) 0.08926(16) 0.0424(5) Uani 1 1 d . . .
C20 C 0.3747(2) -0.27249(19) 0.09795(17) 0.0515(6) Uani 1 1 d . . .
H20 H 0.4540 -0.2156 0.1445 0.062 Uiso 1 1 calc R . .
C21 C 0.3970(3) -0.3643(2) 0.0384(2) 0.0665(7) Uani 1 1 d . . .
H21 H 0.4909 -0.3699 0.0456 0.080 Uiso 1 1 calc R . .
C22 C 0.2819(3) -0.4467(2) -0.0306(2) 0.0772(8) Uani 1 1 d . . .
H22 H 0.2971 -0.5085 -0.0710 0.093 Uiso 1 1 calc R . .
C23 C 0.1436(3) -0.4394(2) -0.0412(2) 0.0764(8) Uani 1 1 d . . .
H23 H 0.0648 -0.4959 -0.0892 0.092 Uiso 1 1 calc R . .
C24 C 0.1212(3) -0.34925(19) 0.01879(18) 0.0591(6) Uani 1 1 d . . .
H24 H 0.0268 -0.3453 0.0119 0.071 Uiso 1 1 calc R . .
C25 C -0.0837(2) -0.25290(15) 0.30107(14) 0.0347(4) Uani 1 1 d . . .
C26 C 0.0019(2) -0.32557(16) 0.32176(17) 0.0444(5) Uani 1 1 d . . .
H26 H 0.1006 -0.3029 0.3347 0.053 Uiso 1 1 calc R . .
C27 C -0.0529(2) -0.43015(17) 0.32397(19) 0.0533(6) Uani 1 1 d . . .
H27 H 0.0091 -0.4765 0.3389 0.064 Uiso 1 1 calc R . .
C28 C -0.1990(2) -0.46820(16) 0.30437(18) 0.0473(5) Uani 1 1 d . . .
C29 C -0.2853(2) -0.39529(17) 0.28398(17) 0.0454(5) Uani 1 1 d . . .
H29 H -0.3841 -0.4178 0.2704 0.055 Uiso 1 1 calc R . .
C30 C -0.2284(2) -0.29047(16) 0.28338(16) 0.0397(5) Uani 1 1 d . . .
H30 H -0.2896 -0.2431 0.2706 0.048 Uiso 1 1 calc R . .
C31 C -0.1678(4) -0.6515(2) 0.3079(4) 0.1140(14) Uani 1 1 d . . .
H31A H -0.1441 -0.6637 0.2449 0.171 Uiso 1 1 calc R . .
H31B H -0.2202 -0.7201 0.3107 0.171 Uiso 1 1 calc R . .
H31C H -0.0800 -0.6232 0.3694 0.171 Uiso 1 1 calc R . .
C32 C -0.4095(3) -0.6184(2) 0.2589(3) 0.0867(9) Uani 1 1 d . . .
H32A H -0.4568 -0.5710 0.2927 0.130 Uiso 1 1 calc R . .
H32B H -0.4326 -0.6907 0.2683 0.130 Uiso 1 1 calc R . .
H32C H -0.4422 -0.6234 0.1844 0.130 Uiso 1 1 calc R . .
C33 C 0.1378(2) 0.20097(15) 0.32589(16) 0.0380(5) Uani 1 1 d . . .
C34 C 0.1938(2) 0.27903(16) 0.42311(16) 0.0443(5) Uani 1 1 d . . .
H34 H 0.1936 0.2570 0.4832 0.053 Uiso 1 1 calc R . .
C35 C 0.2496(2) 0.38764(17) 0.43422(18) 0.0496(5) Uani 1 1 d . . .
H35 H 0.2852 0.4380 0.5013 0.059 Uiso 1 1 calc R . .
C36 C 0.2541(2) 0.42423(17) 0.34753(19) 0.0494(6) Uani 1 1 d . . .
C37 C 0.1919(2) 0.34708(17) 0.24889(19) 0.0492(5) Uani 1 1 d . . .
H37 H 0.1880 0.3694 0.1883 0.059 Uiso 1 1 calc R . .
C38 C 0.1361(2) 0.23875(16) 0.23913(17) 0.0432(5) Uani 1 1 d . . .
H38 H 0.0956 0.1889 0.1718 0.052 Uiso 1 1 calc R . .
C39 C 0.3638(3) 0.61184(19) 0.4589(2) 0.0762(8) Uani 1 1 d . . .
H39A H 0.2815 0.6174 0.4792 0.114 Uiso 1 1 calc R . .
H39B H 0.4070 0.6824 0.4537 0.114 Uiso 1 1 calc R . .
H39C H 0.4338 0.5897 0.5113 0.114 Uiso 1 1 calc R . .
C40 C 0.3085(3) 0.5696(2) 0.2675(3) 0.0767(8) Uani 1 1 d . . .
H40A H 0.3410 0.5215 0.2212 0.115 Uiso 1 1 calc R . .
H40B H 0.3686 0.6433 0.2892 0.115 Uiso 1 1 calc R . .
H40C H 0.2096 0.5696 0.2305 0.115 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'
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
C1 N1 C2 120.09(15) . . ?
C1 N1 H1 120.0 . . ?
C2 N1 H1 120.0 . . ?
C3 N2 C4 119.97(16) . . ?
C28 N3 C31 118.9(2) . . ?
C28 N3 C32 119.0(2) . . ?
C31 N3 C32 116.3(2) . . ?
C36 N4 C40 120.5(2) . . ?
C36 N4 C39 119.5(2) . . ?
C40 N4 C39 118.3(2) . . ?
N1 C1 C4 116.80(16) . . ?
N1 C1 C8 121.89(16) . . ?
C4 C1 C8 121.25(16) . . ?
N1 C2 C3 106.19(14) . . ?
N1 C2 C13 110.34(15) . . ?
C3 C2 C13 111.42(15) . . ?
N1 C2 C9 105.22(15) . . ?
C3 C2 C9 112.62(16) . . ?
C13 C2 C9 110.76(15) . . ?
N2 C3 C19 116.00(17) . . ?
N2 C3 C2 123.02(16) . . ?
C19 C3 C2 120.94(16) . . ?
C1 C4 N2 120.03(16) . . ?
C1 C4 C5 120.12(16) . . ?
N2 C4 C5 119.69(16) . . ?
C6 C5 C4 117.88(17) . . ?
C6 C5 C25 118.69(16) . . ?
C4 C5 C25 123.43(16) . . ?
C7 C6 C5 121.38(17) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 122.03(18) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C7 C8 C1 117.34(17) . . ?
C7 C8 C33 120.99(17) . . ?
C1 C8 C33 121.66(16) . . ?
C10 C9 C2 115.29(16) . . ?
C10 C9 H9A 108.5 . . ?
C2 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C2 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C11 C10 C9 113.1(2) . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 C10 113.7(4) . . ?
C12 C11 H11A 108.8 . . ?
C10 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 117.09(18) . . ?
C18 C13 C2 122.92(17) . . ?
C14 C13 C2 119.94(17) . . ?
C15 C14 C13 121.30(19) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 119.3(2) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 120.4(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 121.58(19) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
C24 C19 C20 118.08(19) . . ?
C24 C19 C3 119.43(18) . . ?
C20 C19 C3 122.42(18) . . ?
C21 C20 C19 120.6(2) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.4(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 119.9(2) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C19 121.1(2) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
C26 C25 C30 116.38(17) . . ?
C26 C25 C5 122.77(17) . . ?
C30 C25 C5 120.76(17) . . ?
C25 C26 C27 122.22(19) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C26 C27 C28 121.2(2) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
N3 C28 C29 121.59(19) . . ?
N3 C28 C27 121.6(2) . . ?
C29 C28 C27 116.78(19) . . ?
C30 C29 C28 121.33(19) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C25 122.10(18) . . ?
C29 C30 H30 118.9 . . ?
C25 C30 H30 118.9 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 H32A 109.5 . . ?
N3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 116.49(18) . . ?
C34 C33 C8 120.85(18) . . ?
C38 C33 C8 122.66(18) . . ?
C35 C34 C33 122.1(2) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C34 C35 C36 121.2(2) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
N4 C36 C35 121.8(2) . . ?
N4 C36 C37 121.3(2) . . ?
C35 C36 C37 116.94(19) . . ?
C38 C37 C36 121.0(2) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 C33 122.1(2) . . ?
C37 C38 H38 118.9 . . ?
C33 C38 H38 118.9 . . ?
N4 C39 H39A 109.5 . . ?
N4 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N4 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 H40A 109.5 . . ?
N4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
N1 C1 1.384(2) . ?
N1 C2 1.467(2) . ?
N1 H1 0.8700 . ?
N2 C3 1.292(2) . ?
N2 C4 1.405(2) . ?
N3 C28 1.391(3) . ?
N3 C31 1.443(3) . ?
N3 C32 1.448(3) . ?
N4 C36 1.386(3) . ?
N4 C40 1.433(3) . ?
N4 C39 1.441(3) . ?
C1 C4 1.404(2) . ?
C1 C8 1.406(3) . ?
C2 C3 1.529(3) . ?
C2 C13 1.540(3) . ?
C2 C9 1.548(3) . ?
C3 C19 1.490(3) . ?
C4 C5 1.409(2) . ?
C5 C6 1.394(3) . ?
C5 C25 1.483(2) . ?
C6 C7 1.380(3) . ?
C6 H6 0.9400 . ?
C7 C8 1.386(3) . ?
C7 H7 0.9400 . ?
C8 C33 1.490(3) . ?
C9 C10 1.524(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 C11 1.503(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C12 1.475(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 C18 1.382(3) . ?
C13 C14 1.391(3) . ?
C14 C15 1.386(3) . ?
C14 H14 0.9400 . ?
C15 C16 1.372(3) . ?
C15 H15 0.9400 . ?
C16 C17 1.369(3) . ?
C16 H16 0.9400 . ?
C17 C18 1.384(3) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 C24 1.391(3) . ?
C19 C20 1.396(3) . ?
C20 C21 1.391(3) . ?
C20 H20 0.9400 . ?
C21 C22 1.369(4) . ?
C21 H21 0.9400 . ?
C22 C23 1.381(4) . ?
C22 H22 0.9400 . ?
C23 C24 1.379(3) . ?
C23 H23 0.9400 . ?
C24 H24 0.9400 . ?
C25 C26 1.387(3) . ?
C25 C30 1.391(3) . ?
C26 C27 1.383(3) . ?
C26 H26 0.9400 . ?
C27 C28 1.398(3) . ?
C27 H27 0.9400 . ?
C28 C29 1.394(3) . ?
C29 C30 1.383(3) . ?
C29 H29 0.9400 . ?
C30 H30 0.9400 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 C34 1.390(3) . ?
C33 C38 1.392(3) . ?
C34 C35 1.379(3) . ?
C34 H34 0.9400 . ?
C35 C36 1.398(3) . ?
C35 H35 0.9400 . ?
C36 C37 1.399(3) . ?
C37 C38 1.380(3) . ?
C37 H37 0.9400 . ?
C38 H38 0.9400 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
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
C2 N1 C1 C4 -29.9(2) . . . . ?
C2 N1 C1 C8 152.90(17) . . . . ?
C1 N1 C2 C3 42.6(2) . . . . ?
C1 N1 C2 C13 -78.2(2) . . . . ?
C1 N1 C2 C9 162.25(16) . . . . ?
C4 N2 C3 C19 179.46(16) . . . . ?
C4 N2 C3 C2 1.7(3) . . . . ?
N1 C2 C3 N2 -28.7(2) . . . . ?
C13 C2 C3 N2 91.4(2) . . . . ?
C9 C2 C3 N2 -143.40(18) . . . . ?
N1 C2 C3 C19 153.61(17) . . . . ?
C13 C2 C3 C19 -86.2(2) . . . . ?
C9 C2 C3 C19 39.0(2) . . . . ?
N1 C1 C4 N2 -2.0(2) . . . . ?
C8 C1 C4 N2 175.18(16) . . . . ?
N1 C1 C4 C5 -177.51(16) . . . . ?
C8 C1 C4 C5 -0.3(3) . . . . ?
C3 N2 C4 C1 15.9(3) . . . . ?
C3 N2 C4 C5 -168.58(17) . . . . ?
C1 C4 C5 C6 0.0(3) . . . . ?
N2 C4 C5 C6 -175.49(16) . . . . ?
C1 C4 C5 C25 -179.20(17) . . . . ?
N2 C4 C5 C25 5.3(3) . . . . ?
C4 C5 C6 C7 -0.1(3) . . . . ?
C25 C5 C6 C7 179.19(18) . . . . ?
C5 C6 C7 C8 0.4(3) . . . . ?
C6 C7 C8 C1 -0.7(3) . . . . ?
C6 C7 C8 C33 -179.25(18) . . . . ?
N1 C1 C8 C7 177.69(17) . . . . ?
C4 C1 C8 C7 0.6(3) . . . . ?
N1 C1 C8 C33 -3.7(3) . . . . ?
C4 C1 C8 C33 179.20(17) . . . . ?
N1 C2 C9 C10 -63.5(2) . . . . ?
C3 C2 C9 C10 51.7(2) . . . . ?
C13 C2 C9 C10 177.22(19) . . . . ?
C2 C9 C10 C11 163.2(3) . . . . ?
C9 C10 C11 C12 -70.3(4) . . . . ?
N1 C2 C13 C18 112.70(19) . . . . ?
C3 C2 C13 C18 -5.0(2) . . . . ?
C9 C2 C13 C18 -131.20(19) . . . . ?
N1 C2 C13 C14 -64.7(2) . . . . ?
C3 C2 C13 C14 177.56(17) . . . . ?
C9 C2 C13 C14 51.4(2) . . . . ?
C18 C13 C14 C15 1.0(3) . . . . ?
C2 C13 C14 C15 178.60(19) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C14 C15 C16 C17 -0.9(3) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
C16 C17 C18 C13 1.0(3) . . . . ?
C14 C13 C18 C17 -1.6(3) . . . . ?
C2 C13 C18 C17 -179.13(17) . . . . ?
N2 C3 C19 C24 36.4(3) . . . . ?
C2 C3 C19 C24 -145.8(2) . . . . ?
N2 C3 C19 C20 -140.7(2) . . . . ?
C2 C3 C19 C20 37.1(3) . . . . ?
C24 C19 C20 C21 -0.7(3) . . . . ?
C3 C19 C20 C21 176.4(2) . . . . ?
C19 C20 C21 C22 1.0(4) . . . . ?
C20 C21 C22 C23 -0.4(4) . . . . ?
C21 C22 C23 C24 -0.6(5) . . . . ?
C22 C23 C24 C19 0.9(4) . . . . ?
C20 C19 C24 C23 -0.2(4) . . . . ?
C3 C19 C24 C23 -177.5(2) . . . . ?
C6 C5 C25 C26 -130.9(2) . . . . ?
C4 C5 C25 C26 48.3(3) . . . . ?
C6 C5 C25 C30 45.3(3) . . . . ?
C4 C5 C25 C30 -135.5(2) . . . . ?
C30 C25 C26 C27 0.5(3) . . . . ?
C5 C25 C26 C27 176.9(2) . . . . ?
C25 C26 C27 C28 0.5(4) . . . . ?
C31 N3 C28 C29 168.7(3) . . . . ?
C32 N3 C28 C29 16.3(4) . . . . ?
C31 N3 C28 C27 -11.7(4) . . . . ?
C32 N3 C28 C27 -164.1(3) . . . . ?
C26 C27 C28 N3 179.6(2) . . . . ?
C26 C27 C28 C29 -0.8(3) . . . . ?
N3 C28 C29 C30 179.6(2) . . . . ?
C27 C28 C29 C30 -0.1(3) . . . . ?
C28 C29 C30 C25 1.2(3) . . . . ?
C26 C25 C30 C29 -1.4(3) . . . . ?
C5 C25 C30 C29 -177.86(18) . . . . ?
C7 C8 C33 C34 47.3(3) . . . . ?
C1 C8 C33 C34 -131.2(2) . . . . ?
C7 C8 C33 C38 -131.8(2) . . . . ?
C1 C8 C33 C38 49.7(3) . . . . ?
C38 C33 C34 C35 -2.3(3) . . . . ?
C8 C33 C34 C35 178.59(18) . . . . ?
C33 C34 C35 C36 -0.8(3) . . . . ?
C40 N4 C36 C35 -173.7(2) . . . . ?
C39 N4 C36 C35 -8.7(3) . . . . ?
C40 N4 C36 C37 6.8(3) . . . . ?
C39 N4 C36 C37 171.8(2) . . . . ?
C34 C35 C36 N4 -175.8(2) . . . . ?
C34 C35 C36 C37 3.7(3) . . . . ?
N4 C36 C37 C38 176.0(2) . . . . ?
C35 C36 C37 C38 -3.5(3) . . . . ?
C36 C37 C38 C33 0.4(3) . . . . ?
C34 C33 C38 C37 2.5(3) . . . . ?
C8 C33 C38 C37 -178.41(18) . . . . ?
