#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/10/7051092.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_7051092
loop_
_publ_author_name
'Touzani, Rachid'
'Ben-Hadda, Taibi'
'Elkadiri, Sghir'
'Ramdani, Abdelkrim'
'Maury, Olivier'
'Le Bozec, Hubert'
'Toupet, Loic'
'Dixneuf, Pierre H.'
_publ_section_title
;
 Solution, solid state structure and fluorescence studies of
 2,3-functionalized quinoxalines: evidence for a π-delocalized
 keto-enamine form with N--H···O intramolecular
 hydrogen bonds
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              391
_journal_paper_doi               10.1039/b009667i
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C48 H48 N4 O4'
_chemical_formula_weight         744.90
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.008(3)
_cell_length_b                   18.305(3)
_cell_length_c                   10.524(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1993.9(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.1269
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4711
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.079
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.143
_refine_diff_density_min         -0.149
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_extinction_coef       0.0028(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         4483
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.2081
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0643P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1465
_reflns_number_gt                1794
_reflns_number_total             4483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009667i.txt
_cod_data_source_block           tr29rr
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        1993.8(13)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7051092
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
O1 O 0.4518(4) 0.3664(2) -0.6442(4) 0.0648(13) Uani 1 1 d . . .
H1A H 0.621(6) 0.416(3) -0.604(6) 0.078 Uiso 1 1 d . . .
O2 O 0.7916(4) 0.6552(2) -0.2105(4) 0.0754(14) Uani 1 1 d . . .
H2A H 0.803(6) 0.612(4) -0.374(7) 0.090 Uiso 1 1 d . . .
O31 O 0.8197(4) 0.1819(3) 0.2992(4) 0.0768(15) Uani 1 1 d . . .
H31A H 0.822(6) 0.234(4) 0.156(7) 0.092 Uiso 1 1 d . . .
O32 O 0.4304(4) 0.4460(2) -0.1640(4) 0.0676(13) Uani 1 1 d . . .
H32A H 0.544(5) 0.384(3) -0.165(5) 0.081 Uiso 1 1 d . . .
N1 N 0.6554(5) 0.4512(3) -0.5605(5) 0.0577(16) Uani 1 1 d . . .
N2 N 0.7558(5) 0.5752(3) -0.4254(6) 0.0644(16) Uani 1 1 d . . .
N31 N 0.7854(5) 0.2674(3) 0.0916(5) 0.0695(18) Uani 1 1 d . . .
N32 N 0.6197(5) 0.3518(3) -0.1016(5) 0.0595(15) Uani 1 1 d . . .
C1 C 0.2243(6) 0.3129(4) -0.6298(7) 0.0628(18) Uani 1 1 d . . .
H1 H 0.2554 0.2956 -0.6960 0.075 Uiso 1 1 calc R . .
C2 C 0.1107(6) 0.2831(4) -0.6197(7) 0.076(2) Uani 1 1 d . . .
H2 H 0.0686 0.2452 -0.6765 0.091 Uiso 1 1 calc R . .
C3 C 0.0621(6) 0.3103(4) -0.5250(8) 0.075(2) Uani 1 1 d . . .
H3 H -0.0148 0.2918 -0.5198 0.090 Uiso 1 1 calc R . .
C4 C 0.1256(7) 0.3638(4) -0.4394(7) 0.077(2) Uani 1 1 d . . .
H4 H 0.0930 0.3810 -0.3742 0.093 Uiso 1 1 calc R . .
C5 C 0.2388(6) 0.3932(4) -0.4478(6) 0.0641(19) Uani 1 1 d . . .
H5 H 0.2807 0.4305 -0.3893 0.077 Uiso 1 1 calc R . .
C6 C 0.2906(6) 0.3672(3) -0.5437(6) 0.0477(16) Uani 1 1 d . . .
C7 C 0.4138(6) 0.3940(3) -0.5562(6) 0.0526(16) Uani 1 1 d . . .
C8 C 0.4853(5) 0.4506(3) -0.4684(6) 0.0482(15) Uani 1 1 d . . .
H8 H 0.4527 0.4699 -0.4048 0.058 Uiso 1 1 calc R . .
C9 C 0.6005(5) 0.4778(3) -0.4739(6) 0.0463(15) Uani 1 1 d . . .
C10 C 0.7751(5) 0.4801(3) -0.5710(6) 0.0510(15) Uani 1 1 d . . .
H10 H 0.8487 0.4597 -0.4982 0.061 Uiso 1 1 calc R . .
C11 C 0.7859(6) 0.4589(4) -0.7070(6) 0.072(2) Uani 1 1 d . . .
H11A H 0.7103 0.4758 -0.7799 0.086 Uiso 1 1 calc R . .
H11B H 0.7908 0.4062 -0.7133 0.086 Uiso 1 1 calc R . .
C12 C 0.9075(6) 0.4939(4) -0.7191(7) 0.079(2) Uani 1 1 d . . .
H12A H 0.9829 0.4722 -0.6526 0.095 Uiso 1 1 calc R . .
H12B H 0.9115 0.4836 -0.8080 0.095 Uiso 1 1 calc R . .
C13 C 0.9106(6) 0.5748(4) -0.6983(6) 0.0683(19) Uani 1 1 d . . .
H13A H 0.8413 0.5973 -0.7712 0.082 Uiso 1 1 calc R . .
H13B H 0.9919 0.5941 -0.7008 0.082 Uiso 1 1 calc R . .
C14 C 0.8956(6) 0.5945(4) -0.5623(7) 0.078(2) Uani 1 1 d . . .
H14A H 0.9696 0.5768 -0.4884 0.094 Uiso 1 1 calc R . .
H14B H 0.8912 0.6471 -0.5541 0.094 Uiso 1 1 calc R . .
C15 C 0.7736(6) 0.5599(3) -0.5557(6) 0.0531(15) Uani 1 1 d . . .
H15 H 0.6997 0.5799 -0.6288 0.064 Uiso 1 1 calc R . .
C16 C 0.6706(5) 0.5382(3) -0.3854(6) 0.0495(16) Uani 1 1 d . . .
C17 C 0.6463(6) 0.5575(3) -0.2685(6) 0.0545(17) Uani 1 1 d . . .
H17 H 0.5885 0.5295 -0.2421 0.065 Uiso 1 1 calc R . .
C18 C 0.7066(6) 0.6186(4) -0.1876(6) 0.0507(16) Uani 1 1 d . . .
C19 C 0.6629(6) 0.6407(4) -0.0729(6) 0.0544(17) Uani 1 1 d . . .
C20 C 0.7159(6) 0.7035(4) -0.0027(6) 0.0628(19) Uani 1 1 d . . .
H20 H 0.7762 0.7300 -0.0278 0.075 Uiso 1 1 calc R . .
C21 C 0.6804(6) 0.7274(4) 0.1042(7) 0.071(2) Uani 1 1 d . . .
H21 H 0.7183 0.7690 0.1520 0.085 Uiso 1 1 calc R . .
C22 C 0.5887(7) 0.6895(4) 0.1398(7) 0.074(2) Uani 1 1 d . . .
H22 H 0.5642 0.7052 0.2116 0.088 Uiso 1 1 calc R . .
C23 C 0.5345(7) 0.6289(5) 0.0687(8) 0.084(2) Uani 1 1 d . . .
H23 H 0.4719 0.6036 0.0919 0.100 Uiso 1 1 calc R . .
C24 C 0.5701(7) 0.6041(4) -0.0373(6) 0.075(2) Uani 1 1 d . . .
H24 H 0.5314 0.5625 -0.0848 0.091 Uiso 1 1 calc R . .
C31 C 0.7407(6) 0.1207(4) 0.4963(7) 0.0677(19) Uani 1 1 d . . .
H31 H 0.8106 0.1007 0.4780 0.081 Uiso 1 1 calc R . .
C32 C 0.7093(7) 0.0939(4) 0.6039(7) 0.077(2) Uani 1 1 d . . .
H32 H 0.7573 0.0563 0.6571 0.092 Uiso 1 1 calc R . .
C33 C 0.6052(7) 0.1237(4) 0.6315(7) 0.075(2) Uani 1 1 d . . .
H33 H 0.5839 0.1066 0.7044 0.090 Uiso 1 1 calc R . .
C34 C 0.5348(7) 0.1777(4) 0.5526(7) 0.079(2) Uani 1 1 d . . .
H34 H 0.4644 0.1969 0.5709 0.095 Uiso 1 1 calc R . .
C35 C 0.5666(6) 0.2048(4) 0.4438(6) 0.0618(18) Uani 1 1 d . . .
H35 H 0.5173 0.2419 0.3904 0.074 Uiso 1 1 calc R . .
C36 C 0.6711(6) 0.1767(4) 0.4149(7) 0.0524(17) Uani 1 1 d . . .
C37 C 0.7149(6) 0.2055(4) 0.3044(6) 0.0560(17) Uani 1 1 d . . .
C38 C 0.6386(5) 0.2567(3) 0.2120(6) 0.0522(16) Uani 1 1 d . . .
H38 H 0.5606 0.2710 0.2202 0.063 Uiso 1 1 calc R . .
C39 C 0.6740(5) 0.2866(4) 0.1100(6) 0.0531(17) Uani 1 1 d . . .
C40 C 0.8305(5) 0.2977(4) -0.0120(5) 0.0590(18) Uani 1 1 d . . .
H40 H 0.8710 0.3452 0.0187 0.071 Uiso 1 1 calc R . .
C41 C 0.9277(6) 0.2483(5) -0.0425(6) 0.082(2) Uani 1 1 d . . .
H41A H 0.8898 0.2006 -0.0703 0.099 Uiso 1 1 calc R . .
H41B H 1.0031 0.2422 0.0381 0.099 Uiso 1 1 calc R . .
C42 C 0.9677(5) 0.2823(5) -0.1555(6) 0.084(2) Uani 1 1 d . . .
H42A H 1.0135 0.3277 -0.1235 0.101 Uiso 1 1 calc R . .
H42B H 1.0260 0.2494 -0.1786 0.101 Uiso 1 1 calc R . .
C43 C 0.8531(5) 0.2973(4) -0.2790(6) 0.072(2) Uani 1 1 d . . .
H43A H 0.8139 0.2513 -0.3177 0.087 Uiso 1 1 calc R . .
H43B H 0.8814 0.3220 -0.3455 0.087 Uiso 1 1 calc R . .
C44 C 0.7528(6) 0.3443(4) -0.2473(6) 0.073(2) Uani 1 1 d . . .
H44A H 0.6773 0.3498 -0.3280 0.088 Uiso 1 1 calc R . .
H44B H 0.7882 0.3925 -0.2186 0.088 Uiso 1 1 calc R . .
C45 C 0.7141(5) 0.3089(4) -0.1365(5) 0.0532(15) Uani 1 1 d . . .
H45 H 0.6762 0.2610 -0.1686 0.064 Uiso 1 1 calc R . .
C46 C 0.5923(6) 0.3411(3) 0.0127(6) 0.0519(17) Uani 1 1 d . . .
C47 C 0.4946(6) 0.3779(4) 0.0370(6) 0.0542(17) Uani 1 1 d . . .
H47 H 0.4822 0.3707 0.1192 0.065 Uiso 1 1 calc R . .
C48 C 0.4107(6) 0.4269(4) -0.0578(6) 0.0536(17) Uani 1 1 d . . .
C49 C 0.2940(6) 0.4583(4) -0.0358(6) 0.0513(16) Uani 1 1 d . . .
C50 C 0.2240(6) 0.5119(4) -0.1192(7) 0.071(2) Uani 1 1 d . . .
H50 H 0.2534 0.5303 -0.1859 0.085 Uiso 1 1 calc R . .
C51 C 0.1127(7) 0.5396(4) -0.1087(8) 0.088(2) Uani 1 1 d . . .
H51 H 0.0662 0.5749 -0.1695 0.106 Uiso 1 1 calc R . .
C52 C 0.0703(7) 0.5155(5) -0.0096(9) 0.089(3) Uani 1 1 d . . .
H52 H -0.0040 0.5353 -0.0001 0.106 Uiso 1 1 calc R . .
C53 C 0.1389(7) 0.4608(5) 0.0785(8) 0.086(2) Uani 1 1 d . . .
H53 H 0.1100 0.4433 0.1462 0.104 Uiso 1 1 calc R . .
C54 C 0.2493(5) 0.4331(4) 0.0641(6) 0.0644(19) Uani 1 1 d . . .
H54 H 0.2950 0.3967 0.1227 0.077 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
C9 N1 C10 123.1(5) . . ?
C9 N1 H1A 116(4) . . ?
C10 N1 H1A 121(4) . . ?
C16 N2 C15 121.8(5) . . ?
C16 N2 H2A 120(4) . . ?
C15 N2 H2A 118(4) . . ?
C39 N31 C40 124.5(6) . . ?
C39 N31 H31A 106(4) . . ?
C40 N31 H31A 130(4) . . ?
C46 N32 C45 123.1(5) . . ?
C46 N32 H32A 106(3) . . ?
C45 N32 H32A 129(3) . . ?
C6 C1 C2 121.2(6) . . ?
C6 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
C3 C2 C1 119.4(7) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 120.3(7) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.6(7) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 120.6(6) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 117.8(6) . . ?
C1 C6 C7 118.4(6) . . ?
C5 C6 C7 123.9(6) . . ?
O1 C7 C8 121.6(6) . . ?
O1 C7 C6 118.5(6) . . ?
C8 C7 C6 119.9(5) . . ?
C9 C8 C7 122.9(5) . . ?
C9 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
N1 C9 C8 121.9(6) . . ?
N1 C9 C16 115.9(5) . . ?
C8 C9 C16 122.1(5) . . ?
N1 C10 C15 107.9(5) . . ?
N1 C10 C11 109.9(5) . . ?
C15 C10 C11 111.2(5) . . ?
N1 C10 H10 109.2 . . ?
C15 C10 H10 109.2 . . ?
C11 C10 H10 109.2 . . ?
C10 C11 C12 108.8(5) . . ?
C10 C11 H11A 109.9 . . ?
C12 C11 H11A 109.9 . . ?
C10 C11 H11B 109.9 . . ?
C12 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C13 C12 C11 112.3(6) . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 C14 111.4(6) . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C13 108.9(6) . . ?
C15 C14 H14A 109.9 . . ?
C13 C14 H14A 109.9 . . ?
C15 C14 H14B 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
N2 C15 C10 107.4(5) . . ?
N2 C15 C14 111.4(5) . . ?
C10 C15 C14 111.6(5) . . ?
N2 C15 H15 108.8 . . ?
C10 C15 H15 108.8 . . ?
C14 C15 H15 108.8 . . ?
N2 C16 C17 121.2(6) . . ?
N2 C16 C9 116.8(5) . . ?
C17 C16 C9 121.9(5) . . ?
C16 C17 C18 122.4(5) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
O2 C18 C17 122.5(6) . . ?
O2 C18 C19 118.7(6) . . ?
C17 C18 C19 118.7(5) . . ?
C20 C19 C24 118.4(6) . . ?
C20 C19 C18 117.5(6) . . ?
C24 C19 C18 124.0(6) . . ?
C19 C20 C21 120.9(7) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C22 C21 C20 119.8(7) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 119.2(7) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 121.5(7) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C19 120.1(7) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C32 C31 C36 121.9(7) . . ?
C32 C31 H31 119.0 . . ?
C36 C31 H31 119.0 . . ?
C31 C32 C33 119.2(7) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C34 C33 C32 120.0(7) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.8(7) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C34 120.4(7) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C31 117.7(6) . . ?
C35 C36 C37 123.4(6) . . ?
C31 C36 C37 118.9(6) . . ?
O31 C37 C38 122.8(6) . . ?
O31 C37 C36 117.3(6) . . ?
C38 C37 C36 119.8(5) . . ?
C39 C38 C37 123.1(5) . . ?
C39 C38 H38 118.5 . . ?
C37 C38 H38 118.5 . . ?
N31 C39 C38 121.3(6) . . ?
N31 C39 C46 116.1(5) . . ?
C38 C39 C46 122.5(5) . . ?
N31 C40 C45 107.4(4) . . ?
N31 C40 C41 112.2(6) . . ?
C45 C40 C41 110.5(5) . . ?
N31 C40 H40 108.9 . . ?
C45 C40 H40 108.9 . . ?
C41 C40 H40 108.9 . . ?
C40 C41 C42 109.3(6) . . ?
C40 C41 H41A 109.8 . . ?
C42 C41 H41A 109.8 . . ?
C40 C41 H41B 109.8 . . ?
C42 C41 H41B 109.8 . . ?
H41A C41 H41B 108.3 . . ?
C43 C42 C41 111.6(5) . . ?
C43 C42 H42A 109.3 . . ?
C41 C42 H42A 109.3 . . ?
C43 C42 H42B 109.3 . . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C42 C43 C44 111.9(5) . . ?
C42 C43 H43A 109.2 . . ?
C44 C43 H43A 109.2 . . ?
C42 C43 H43B 109.2 . . ?
C44 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C43 C44 C45 109.9(5) . . ?
C43 C44 H44A 109.7 . . ?
C45 C44 H44A 109.7 . . ?
C43 C44 H44B 109.7 . . ?
C45 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
N32 C45 C40 109.0(5) . . ?
N32 C45 C44 112.2(5) . . ?
C40 C45 C44 110.5(5) . . ?
N32 C45 H45 108.4 . . ?
C40 C45 H45 108.4 . . ?
C44 C45 H45 108.4 . . ?
N32 C46 C47 121.7(6) . . ?
N32 C46 C39 116.3(5) . . ?
C47 C46 C39 122.1(5) . . ?
C46 C47 C48 123.0(6) . . ?
C46 C47 H47 118.5 . . ?
C48 C47 H47 118.5 . . ?
O32 C48 C47 122.1(5) . . ?
O32 C48 C49 116.6(6) . . ?
C47 C48 C49 121.3(6) . . ?
C50 C49 C54 117.3(6) . . ?
C50 C49 C48 120.2(6) . . ?
C54 C49 C48 122.5(6) . . ?
C51 C50 C49 122.7(7) . . ?
C51 C50 H50 118.6 . . ?
C49 C50 H50 118.6 . . ?
C52 C51 C50 119.7(8) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C51 C52 C53 119.6(7) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C54 C53 C52 119.3(7) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C53 C54 C49 121.3(7) . . ?
C53 C54 H54 119.4 . . ?
C49 C54 H54 119.4 . . ?
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
O1 C7 1.245(6) . ?
O2 C18 1.239(6) . ?
O31 C37 1.250(7) . ?
O32 C48 1.257(6) . ?
N1 C9 1.345(7) . ?
N1 C10 1.459(7) . ?
N1 H1A 0.80(6) . ?
N2 C16 1.335(7) . ?
N2 C15 1.477(7) . ?
N2 H2A 0.90(7) . ?
N31 C39 1.352(7) . ?
N31 C40 1.454(7) . ?
N31 H31A 0.90(7) . ?
N32 C46 1.350(7) . ?
N32 C45 1.447(7) . ?
N32 H32A 1.05(6) . ?
C1 C6 1.375(8) . ?
C1 C2 1.401(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.375(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.353(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.401(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.490(8) . ?
C7 C8 1.432(8) . ?
C8 C9 1.381(7) . ?
C8 H8 0.9300 . ?
C9 C16 1.482(8) . ?
C10 C15 1.471(7) . ?
C10 C11 1.526(7) . ?
C10 H10 0.9800 . ?
C11 C12 1.527(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.495(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.539(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.508(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15 0.9800 . ?
C16 C17 1.391(8) . ?
C17 C18 1.425(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.500(8) . ?
C19 C20 1.383(9) . ?
C19 C24 1.376(8) . ?
C20 C21 1.381(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.378(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.357(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.379(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C31 C32 1.381(8) . ?
C31 C36 1.387(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.386(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.352(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.398(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.384(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.498(8) . ?
C37 C38 1.405(8) . ?
C38 C39 1.374(8) . ?
C38 H38 0.9300 . ?
C39 C46 1.492(8) . ?
C40 C45 1.502(7) . ?
C40 C41 1.516(8) . ?
C40 H40 0.9800 . ?
C41 C42 1.534(8) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.496(7) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.524(8) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.516(7) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45 0.9800 . ?
C46 C47 1.365(7) . ?
C47 C48 1.422(8) . ?
C47 H47 0.9300 . ?
C48 C49 1.496(8) . ?
C49 C50 1.367(8) . ?
C49 C54 1.383(8) . ?
C50 C51 1.364(8) . ?
C50 H50 0.9300 . ?
C51 C52 1.354(10) . ?
C51 H51 0.9300 . ?
C52 C53 1.399(10) . ?
C52 H52 0.9300 . ?
C53 C54 1.372(8) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
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
C6 C1 C2 C3 2.3(11) . . . . ?
C1 C2 C3 C4 -2.2(11) . . . . ?
C2 C3 C4 C5 1.6(11) . . . . ?
C3 C4 C5 C6 -1.1(11) . . . . ?
C2 C1 C6 C5 -1.8(10) . . . . ?
C2 C1 C6 C7 177.3(6) . . . . ?
C4 C5 C6 C1 1.1(10) . . . . ?
C4 C5 C6 C7 -177.8(6) . . . . ?
C1 C6 C7 O1 0.1(9) . . . . ?
C5 C6 C7 O1 179.1(6) . . . . ?
C1 C6 C7 C8 179.9(6) . . . . ?
C5 C6 C7 C8 -1.1(9) . . . . ?
O1 C7 C8 C9 -0.6(9) . . . . ?
C6 C7 C8 C9 179.6(5) . . . . ?
C10 N1 C9 C8 178.3(5) . . . . ?
C10 N1 C9 C16 -1.4(8) . . . . ?
C7 C8 C9 N1 -1.9(9) . . . . ?
C7 C8 C9 C16 177.7(5) . . . . ?
C9 N1 C10 C15 -38.2(8) . . . . ?
C9 N1 C10 C11 -159.6(6) . . . . ?
N1 C10 C11 C12 176.4(5) . . . . ?
C15 C10 C11 C12 56.9(7) . . . . ?
C10 C11 C12 C13 -54.7(8) . . . . ?
C11 C12 C13 C14 55.2(8) . . . . ?
C12 C13 C14 C15 -55.2(8) . . . . ?
C16 N2 C15 C10 -43.2(8) . . . . ?
C16 N2 C15 C14 -165.8(6) . . . . ?
N1 C10 C15 N2 56.3(6) . . . . ?
C11 C10 C15 N2 176.9(5) . . . . ?
N1 C10 C15 C14 178.8(5) . . . . ?
C11 C10 C15 C14 -60.6(7) . . . . ?
C13 C14 C15 N2 178.3(5) . . . . ?
C13 C14 C15 C10 58.2(7) . . . . ?
C15 N2 C16 C17 -174.0(6) . . . . ?
C15 N2 C16 C9 3.8(8) . . . . ?
N1 C9 C16 N2 20.0(8) . . . . ?
C8 C9 C16 N2 -159.7(6) . . . . ?
N1 C9 C16 C17 -162.2(6) . . . . ?
C8 C9 C16 C17 18.2(9) . . . . ?
N2 C16 C17 C18 2.1(10) . . . . ?
C9 C16 C17 C18 -175.6(5) . . . . ?
C16 C17 C18 O2 -5.5(9) . . . . ?
C16 C17 C18 C19 172.7(6) . . . . ?
O2 C18 C19 C20 3.2(8) . . . . ?
C17 C18 C19 C20 -175.1(6) . . . . ?
O2 C18 C19 C24 -179.5(7) . . . . ?
C17 C18 C19 C24 2.2(9) . . . . ?
C24 C19 C20 C21 2.5(10) . . . . ?
C18 C19 C20 C21 180.0(6) . . . . ?
C19 C20 C21 C22 -1.6(10) . . . . ?
C20 C21 C22 C23 0.0(10) . . . . ?
C21 C22 C23 C24 0.7(11) . . . . ?
C22 C23 C24 C19 0.2(12) . . . . ?
C20 C19 C24 C23 -1.8(11) . . . . ?
C18 C19 C24 C23 -179.1(6) . . . . ?
C36 C31 C32 C33 0.0(11) . . . . ?
C31 C32 C33 C34 0.9(11) . . . . ?
C32 C33 C34 C35 -0.9(11) . . . . ?
C33 C34 C35 C36 0.0(10) . . . . ?
C34 C35 C36 C31 0.8(10) . . . . ?
C34 C35 C36 C37 -176.9(6) . . . . ?
C32 C31 C36 C35 -0.8(10) . . . . ?
C32 C31 C36 C37 177.0(6) . . . . ?
C35 C36 C37 O31 171.2(6) . . . . ?
C31 C36 C37 O31 -6.5(9) . . . . ?
C35 C36 C37 C38 -9.0(10) . . . . ?
C31 C36 C37 C38 173.4(6) . . . . ?
O31 C37 C38 C39 -1.6(10) . . . . ?
C36 C37 C38 C39 178.6(6) . . . . ?
C40 N31 C39 C38 -178.7(6) . . . . ?
C40 N31 C39 C46 1.9(9) . . . . ?
C37 C38 C39 N31 0.8(10) . . . . ?
C37 C38 C39 C46 -179.8(5) . . . . ?
C39 N31 C40 C45 -37.2(9) . . . . ?
C39 N31 C40 C41 -158.9(6) . . . . ?
N31 C40 C41 C42 178.2(6) . . . . ?
C45 C40 C41 C42 58.4(7) . . . . ?
C40 C41 C42 C43 -55.7(9) . . . . ?
C41 C42 C43 C44 54.7(9) . . . . ?
C42 C43 C44 C45 -55.1(8) . . . . ?
C46 N32 C45 C40 -41.7(8) . . . . ?
C46 N32 C45 C44 -164.4(5) . . . . ?
N31 C40 C45 N32 53.3(7) . . . . ?
C41 C40 C45 N32 175.9(5) . . . . ?
N31 C40 C45 C44 177.0(5) . . . . ?
C41 C40 C45 C44 -60.4(7) . . . . ?
C43 C44 C45 N32 179.4(5) . . . . ?
C43 C44 C45 C40 57.6(7) . . . . ?
C45 N32 C46 C47 -173.9(6) . . . . ?
C45 N32 C46 C39 5.6(8) . . . . ?
N31 C39 C46 N32 16.1(8) . . . . ?
C38 C39 C46 N32 -163.3(6) . . . . ?
N31 C39 C46 C47 -164.4(6) . . . . ?
C38 C39 C46 C47 16.2(9) . . . . ?
N32 C46 C47 C48 3.3(10) . . . . ?
C39 C46 C47 C48 -176.2(5) . . . . ?
C46 C47 C48 O32 -8.4(10) . . . . ?
C46 C47 C48 C49 171.5(6) . . . . ?
O32 C48 C49 C50 -8.2(9) . . . . ?
C47 C48 C49 C50 171.9(6) . . . . ?
O32 C48 C49 C54 169.2(6) . . . . ?
C47 C48 C49 C54 -10.7(9) . . . . ?
C54 C49 C50 C51 -1.3(11) . . . . ?
C48 C49 C50 C51 176.2(7) . . . . ?
C49 C50 C51 C52 2.3(13) . . . . ?
C50 C51 C52 C53 -2.0(13) . . . . ?
C51 C52 C53 C54 0.9(12) . . . . ?
C52 C53 C54 C49 0.0(11) . . . . ?
C50 C49 C54 C53 0.2(10) . . . . ?
C48 C49 C54 C53 -177.2(6) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652860
