#------------------------------------------------------------------------------
#$Date: 2019-06-20 12:57:09 +0300 (Thu, 20 Jun 2019) $
#$Revision: 216215 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/16/1551604.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_1551604
loop_
_publ_author_name
'KUBO, Kanji'
'YAMAMOTO, Emi'
'MATSUMOTO, Taisuke'
'MORI, Akira'
_publ_section_title
;
 Crystal Structure of
 N,N′-Bis(5-butoxytropon-2-yl)piperazine
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              37
_journal_paper_doi               10.2116/xraystruct.32.37
_journal_volume                  32
_journal_year                    2016
_chemical_formula_moiety         'C26 H34 N2 O4'
_chemical_formula_sum            'C26 H34 N2 O4'
_chemical_formula_weight         438.57
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                108.65(3)
_cell_angle_beta                 106.23(2)
_cell_angle_gamma                92.71(3)
_cell_formula_units_Z            1
_cell_length_a                   6.8192(17)
_cell_length_b                   9.204(3)
_cell_length_c                   10.178(3)
_cell_measurement_reflns_used    2485
_cell_measurement_temperature    123
_cell_measurement_theta_max      30.66
_cell_measurement_theta_min      2.22
_cell_volume                     574.6(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7687
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             236.00
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2582
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0455P)²+0.1964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                2353
_reflns_number_total             2582
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            32_37_1.txt
_cod_data_source_block           1
_cod_database_code               1551604
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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
O1 O -0.36837(14) 0.23403(11) 0.07046(11) 0.0289(3) Uani 1.0 2 d .
O2 O 0.20577(14) -0.09232(11) 0.34017(10) 0.0255(3) Uani 1.0 2 d .
N1 N -0.02200(16) 0.36134(12) 0.03584(11) 0.0202(3) Uani 1.0 2 d .
C1 C -0.19891(19) 0.20714(14) 0.13510(14) 0.0223(3) Uani 1.0 2 d .
C2 C -0.00699(18) 0.25225(14) 0.10702(13) 0.0196(3) Uani 1.0 2 d .
C3 C 0.16717(18) 0.18255(14) 0.13204(13) 0.0206(3) Uani 1.0 2 d .
C4 C 0.22057(19) 0.06656(14) 0.19422(13) 0.0219(3) Uani 1.0 2 d .
C5 C 0.12696(19) 0.01042(14) 0.27417(13) 0.0215(3) Uani 1.0 2 d .
C6 C -0.0578(2) 0.05456(15) 0.30513(15) 0.0260(3) Uani 1.0 2 d .
C7 C -0.1913(2) 0.13863(15) 0.24699(15) 0.0263(3) Uani 1.0 2 d .
C8 C -0.0993(2) 0.50390(14) 0.10514(14) 0.0223(3) Uani 1.0 2 d .
C9 C 0.15472(19) 0.40009(14) -0.00789(14) 0.0217(3) Uani 1.0 2 d .
C10 C 0.3897(2) -0.14923(15) 0.31443(14) 0.0234(3) Uani 1.0 2 d .
C11 C 0.4514(2) -0.26137(15) 0.39371(14) 0.0237(3) Uani 1.0 2 d .
C12 C 0.6454(3) -0.32211(17) 0.36619(15) 0.0299(3) Uani 1.0 2 d .
C13 C 0.7136(3) -0.44472(18) 0.43263(17) 0.0363(4) Uani 1.0 2 d .
H3 H 0.2729 0.2196 0.1015 0.0247 Uiso 1.0 2 calc R
H4 H 0.3381 0.0216 0.1779 0.0262 Uiso 1.0 2 calc R
H6 H -0.0916 0.0204 0.3759 0.0312 Uiso 1.0 2 calc R
H7 H -0.3018 0.1565 0.2871 0.0315 Uiso 1.0 2 calc R
H8A H 0.0078 0.5671 0.1973 0.0267 Uiso 1.0 2 calc R
H8B H -0.2230 0.4753 0.1296 0.0267 Uiso 1.0 2 calc R
H9A H 0.1989 0.3035 -0.0607 0.0260 Uiso 1.0 2 calc R
H9B H 0.2716 0.4589 0.0801 0.0260 Uiso 1.0 2 calc R
H10A H 0.5031 -0.0614 0.3496 0.0281 Uiso 1.0 2 calc R
H10B H 0.3637 -0.2021 0.2085 0.0281 Uiso 1.0 2 calc R
H11A H 0.3378 -0.3490 0.3588 0.0284 Uiso 1.0 2 calc R
H11B H 0.4779 -0.2084 0.4997 0.0284 Uiso 1.0 2 calc R
H12A H 0.6203 -0.3665 0.2596 0.0359 Uiso 1.0 2 calc R
H12B H 0.7593 -0.2339 0.4064 0.0359 Uiso 1.0 2 calc R
H13A H 0.8383 -0.4784 0.4101 0.0436 Uiso 1.0 2 calc R
H13B H 0.6032 -0.5338 0.3919 0.0436 Uiso 1.0 2 calc R
H13C H 0.7433 -0.4010 0.5387 0.0436 Uiso 1.0 2 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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C5 O2 C10 117.06(13) yes . .
C2 N1 C8 115.17(12) yes . .
C2 N1 C9 117.79(11) yes . .
C8 N1 C9 110.16(11) yes . .
O1 C1 C2 121.33(15) yes . .
O1 C1 C7 117.91(14) yes . .
C2 C1 C7 120.64(12) yes . .
N1 C2 C1 114.80(12) yes . .
N1 C2 C3 120.85(13) yes . .
C1 C2 C3 123.97(14) yes . .
C2 C3 C4 132.94(14) yes . .
C3 C4 C5 129.16(13) yes . .
O2 C5 C4 123.36(13) yes . .
O2 C5 C6 111.50(14) yes . .
C4 C5 C6 125.09(14) yes . .
C5 C6 C7 128.65(16) yes . .
C1 C7 C6 132.75(15) yes . .
N1 C8 C9 112.41(12) yes . 2_565
N1 C9 C8 110.71(11) yes . 2_565
O2 C10 C11 109.48(13) yes . .
C10 C11 C12 109.56(14) yes . .
C11 C12 C13 114.13(15) yes . .
C2 C3 H3 113.527 no . .
C4 C3 H3 113.534 no . .
C3 C4 H4 115.419 no . .
C5 C4 H4 115.425 no . .
C5 C6 H6 115.675 no . .
C7 C6 H6 115.671 no . .
C1 C7 H7 113.626 no . .
C6 C7 H7 113.624 no . .
N1 C8 H8A 109.119 no . .
N1 C8 H8B 109.119 no . .
C9 C8 H8A 109.118 no 2_565 .
C9 C8 H8B 109.122 no 2_565 .
H8A C8 H8B 107.848 no . .
N1 C9 H9A 109.509 no . .
N1 C9 H9B 109.507 no . .
C8 C9 H9A 109.500 no 2_565 .
C8 C9 H9B 109.500 no 2_565 .
H9A C9 H9B 108.073 no . .
O2 C10 H10A 109.777 no . .
O2 C10 H10B 109.780 no . .
C11 C10 H10A 109.778 no . .
C11 C10 H10B 109.779 no . .
H10A C10 H10B 108.229 no . .
C10 C11 H11A 109.761 no . .
C10 C11 H11B 109.760 no . .
C12 C11 H11A 109.758 no . .
C12 C11 H11B 109.758 no . .
H11A C11 H11B 108.225 no . .
C11 C12 H12A 108.721 no . .
C11 C12 H12B 108.720 no . .
C13 C12 H12A 108.723 no . .
C13 C12 H12B 108.725 no . .
H12A C12 H12B 107.636 no . .
C12 C13 H13A 109.468 no . .
C12 C13 H13B 109.472 no . .
C12 C13 H13C 109.469 no . .
H13A C13 H13B 109.475 no . .
H13A C13 H13C 109.471 no . .
H13B C13 H13C 109.472 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
O1 C1 1.2392(16) yes .
O2 C5 1.3736(19) yes .
O2 C10 1.4403(18) yes .
N1 C2 1.406(2) yes .
N1 C8 1.4760(18) yes .
N1 C9 1.462(2) yes .
C1 C2 1.483(2) yes .
C1 C7 1.458(3) yes .
C2 C3 1.3763(19) yes .
C3 C4 1.419(2) yes .
C4 C5 1.366(3) yes .
C5 C6 1.428(2) yes .
C6 C7 1.355(2) yes .
C8 C9 1.512(3) yes 2_565
C10 C11 1.509(3) yes .
C11 C12 1.523(3) yes .
C12 C13 1.520(3) yes .
C3 H3 0.950 no .
C4 H4 0.950 no .
C6 H6 0.950 no .
C7 H7 0.950 no .
C8 H8A 0.990 no .
C8 H8B 0.990 no .
C9 H9A 0.990 no .
C9 H9B 0.990 no .
C10 H10A 0.990 no .
C10 H10B 0.990 no .
C11 H11A 0.990 no .
C11 H11B 0.990 no .
C12 H12A 0.990 no .
C12 H12B 0.990 no .
C13 H13A 0.980 no .
C13 H13B 0.980 no .
C13 H13C 0.980 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
O1 N1 2.7466(18) no .
O1 C6 3.598(3) no .
O1 C8 2.882(2) no .
N1 N1 2.895(2) no 2_565
C1 C4 3.179(2) no .
C1 C5 3.237(3) no .
C1 C8 2.913(3) no .
C2 C5 3.229(3) no .
C2 C6 3.190(3) no .
C3 C6 3.084(3) no .
C3 C7 3.052(3) no .
C3 C8 3.588(3) no .
C3 C9 2.796(3) no .
C4 C7 3.067(3) no .
C4 C10 2.785(3) no .
C8 C8 2.820(3) no 2_565
C9 C9 2.868(2) no 2_565
O1 C3 3.436(2) no 1_455
O1 C4 3.597(2) no 2_555
N1 C10 3.591(2) no 2_555
C1 C4 3.448(3) no 2_555
C2 C4 3.388(3) no 2_555
C3 O1 3.436(2) no 1_655
C3 C4 3.595(3) no 2_555
C4 O1 3.597(2) no 2_555
C4 C1 3.448(3) no 2_555
C4 C2 3.388(3) no 2_555
C4 C3 3.595(3) no 2_555
C8 C12 3.575(3) no 1_465
C10 N1 3.591(2) no 2_555
C12 C8 3.575(3) no 1_645
O1 H7 2.4604 no .
O1 H8A 3.5386 no .
O1 H8B 2.2095 no .
O2 H4 2.5477 no .
O2 H6 2.3858 no .
O2 H11A 2.6111 no .
O2 H11B 2.6140 no .
N1 H3 2.4998 no .
N1 H8A 2.6825 no 2_565
N1 H8B 3.2923 no 2_565
N1 H9A 3.3256 no 2_565
N1 H9B 2.7240 no 2_565
C1 H3 3.3299 no .
C1 H6 3.3628 no .
C1 H8A 3.3294 no .
C1 H8B 2.4990 no .
C2 H4 3.3268 no .
C2 H7 3.3321 no .
C2 H8A 2.7334 no .
C2 H8B 2.5711 no .
C2 H9A 2.6263 no .
C2 H9B 2.7541 no .
C3 H9A 2.5966 no .
C3 H9B 2.8557 no .
C4 H6 3.2790 no .
C4 H10A 2.7023 no .
C4 H10B 2.7321 no .
C5 H3 3.2779 no .
C5 H7 3.2936 no .
C5 H10A 2.6436 no .
C5 H10B 2.6349 no .
C6 H4 3.2918 no .
C8 H8A 3.1809 no 2_565
C8 H9A 3.2661 no .
C8 H9B 2.6510 no .
C9 H3 2.3364 no .
C9 H8A 2.6440 no .
C9 H8B 3.2610 no .
C9 H9B 3.2326 no 2_565
C10 H4 2.3879 no .
C10 H12A 2.6183 no .
C10 H12B 2.6771 no .
C11 H13A 3.3832 no .
C11 H13B 2.7540 no .
C11 H13C 2.7577 no .
C12 H10A 2.6674 no .
C12 H10B 2.6644 no .
C13 H11A 2.7330 no .
C13 H11B 2.7883 no .
H3 H4 2.2164 no .
H3 H9A 1.9905 no .
H3 H9B 2.2818 no .
H4 H10A 2.1768 no .
H4 H10B 2.1857 no .
H6 H7 2.1473 no .
H8A H9A 3.5519 no .
H8A H9A 2.3372 no 2_565
H8A H9B 2.5023 no .
H8A H9B 2.8595 no 2_565
H8B H9A 2.3686 no 2_565
H8B H9B 3.5498 no .
H8B H9B 2.3411 no 2_565
H10A H11A 2.8668 no .
H10A H11B 2.3749 no .
H10A H12A 2.8876 no .
H10A H12B 2.4880 no .
H10B H11A 2.3772 no .
H10B H11B 2.8669 no .
H10B H12A 2.4221 no .
H10B H12B 2.9724 no .
H11A H12A 2.4019 no .
H11A H12B 2.8676 no .
H11A H13B 2.5689 no .
H11A H13C 3.0139 no .
H11B H12A 2.8669 no .
H11B H12B 2.3574 no .
H11B H13B 3.0929 no .
H11B H13C 2.6321 no .
H12A H13A 2.3457 no .
H12A H13B 2.3658 no .
H12A H13C 2.8544 no .
H12B H13A 2.3485 no .
H12B H13B 2.8544 no .
H12B H13C 2.3629 no .
O1 H3 2.5552 no 1_455
O1 H4 3.3540 no 1_455
O1 H4 2.9159 no 2_555
O1 H9A 3.0691 no 1_455
O1 H9B 3.2868 no 1_455
O1 H10B 2.7686 no 2_555
O1 H12A 3.5797 no 1_465
O1 H13A 3.4664 no 1_465
O1 H13B 3.3513 no 1_465
O2 H6 3.0782 no 2_556
O2 H8A 3.0577 no 1_545
O2 H9A 3.3248 no 2_555
O2 H10A 3.0474 no 2_656
O2 H11B 3.0916 no 2_656
O2 H12B 3.5717 no 1_455
O2 H12B 3.2187 no 2_656
N1 H10B 2.8051 no 2_555
C1 H3 3.5323 no 1_455
C1 H4 3.0519 no 2_555
C1 H10B 3.3447 no 2_555
C1 H13A 3.2602 no 1_465
C1 H13B 3.5537 no 1_465
C2 H4 3.3148 no 2_555
C2 H10B 3.3196 no 2_555
C2 H13C 3.3311 no 2_656
C3 H7 3.5762 no 1_655
C3 H13C 3.1745 no 2_656
C4 H7 3.1161 no 1_655
C4 H11B 3.0337 no 2_656
C4 H13C 3.3361 no 2_656
C5 H9A 3.2690 no 2_555
C5 H11B 3.0442 no 2_656
C5 H12B 3.0927 no 2_656
C5 H13C 3.4227 no 2_656
C6 H6 3.4207 no 2_556
C6 H9A 3.3309 no 2_555
C6 H10A 3.3281 no 1_455
C6 H12B 3.4384 no 1_455
C6 H12B 2.9548 no 2_656
C6 H13C 3.3917 no 2_656
C7 H4 3.1438 no 1_455
C7 H10A 3.3030 no 1_455
C7 H11B 3.5716 no 2_556
C7 H13A 3.3503 no 1_465
C7 H13B 3.4557 no 1_465
C7 H13C 3.4833 no 2_656
C8 H10B 3.4345 no 2_555
C8 H11A 3.2350 no 1_565
C8 H12A 2.8715 no 1_465
C8 H13A 3.2038 no 1_465
C9 H10B 3.5895 no 1_565
C9 H11A 3.5258 no 1_565
C9 H12A 3.5901 no 1_565
C9 H12A 3.2781 no 2_655
C10 H6 3.5992 no 1_655
C10 H7 3.5622 no 1_655
C10 H8A 3.2635 no 1_545
C10 H9B 3.5354 no 1_545
C10 H10A 3.1961 no 2_656
C10 H11B 3.1642 no 2_656
C11 H7 3.5309 no 2_556
C11 H8A 3.1284 no 1_545
C11 H9B 3.2528 no 1_545
C11 H10A 3.2006 no 2_656
C11 H13B 3.3872 no 2_646
C12 H6 3.5115 no 1_655
C12 H8A 3.4049 no 1_645
C12 H8B 2.9283 no 1_645
C12 H9B 3.2638 no 1_545
C13 H7 3.4752 no 1_645
C13 H8A 3.5505 no 1_645
C13 H8B 3.0928 no 1_645
C13 H11A 3.3418 no 2_646
C13 H13A 3.2545 no 2_746
C13 H13B 3.1997 no 2_646
C13 H13C 3.4876 no 2_646
H3 O1 2.5552 no 1_655
H3 C1 3.5323 no 1_655
H3 H7 3.1798 no 1_655
H3 H13B 3.2352 no 1_565
H3 H13C 3.5417 no 2_656
H4 O1 3.3540 no 1_655
H4 O1 2.9159 no 2_555
H4 C1 3.0519 no 2_555
H4 C2 3.3148 no 2_555
H4 C7 3.1438 no 1_655
H4 H7 2.4720 no 1_655
H4 H11B 3.0306 no 2_656
H6 O2 3.0782 no 2_556
H6 C6 3.4207 no 2_556
H6 C10 3.5992 no 1_455
H6 C12 3.5115 no 1_455
H6 H6 2.6395 no 2_556
H6 H9A 3.4761 no 2_555
H6 H10A 2.7455 no 1_455
H6 H11B 3.5252 no 2_556
H6 H12B 2.6502 no 1_455
H6 H12B 2.8096 no 2_656
H7 C3 3.5762 no 1_455
H7 C4 3.1161 no 1_455
H7 C10 3.5622 no 1_455
H7 C11 3.5309 no 2_556
H7 C13 3.4752 no 1_465
H7 H3 3.1798 no 1_455
H7 H4 2.4720 no 1_455
H7 H10A 2.6899 no 1_455
H7 H11A 3.5555 no 2_556
H7 H11B 2.6884 no 2_556
H7 H13A 3.1797 no 1_465
H7 H13B 2.8811 no 1_465
H8A O2 3.0577 no 1_565
H8A C10 3.2635 no 1_565
H8A C11 3.1284 no 1_565
H8A C12 3.4049 no 1_465
H8A C13 3.5505 no 1_465
H8A H10B 3.1015 no 1_565
H8A H11A 2.3059 no 1_565
H8A H12A 2.9326 no 1_465
H8A H12B 3.2515 no 1_465
H8A H13A 2.8527 no 1_465
H8A H13C 3.5721 no 2_656
H8B C12 2.9283 no 1_465
H8B C13 3.0928 no 1_465
H8B H9B 3.3297 no 1_455
H8B H10B 3.3880 no 2_555
H8B H12A 2.1721 no 1_465
H8B H12B 3.2425 no 1_465
H8B H13A 2.6547 no 1_465
H8B H13B 3.2317 no 1_465
H9A O1 3.0691 no 1_655
H9A O2 3.3248 no 2_555
H9A C5 3.2690 no 2_555
H9A C6 3.3309 no 2_555
H9A H6 3.4761 no 2_555
H9A H12A 2.8344 no 2_655
H9A H12B 3.4658 no 2_655
H9B O1 3.2868 no 1_655
H9B C10 3.5354 no 1_565
H9B C11 3.2528 no 1_565
H9B C12 3.2638 no 1_565
H9B H8B 3.3297 no 1_655
H9B H10B 2.9309 no 1_565
H9B H11A 2.7165 no 1_565
H9B H12A 2.6281 no 1_565
H9B H12A 3.5803 no 2_655
H9B H13B 3.3208 no 1_565
H10A O2 3.0474 no 2_656
H10A C6 3.3281 no 1_655
H10A C7 3.3030 no 1_655
H10A C10 3.1961 no 2_656
H10A C11 3.2006 no 2_656
H10A H6 2.7455 no 1_655
H10A H7 2.6899 no 1_655
H10A H10A 2.9181 no 2_656
H10A H11B 2.4413 no 2_656
H10B O1 2.7686 no 2_555
H10B N1 2.8051 no 2_555
H10B C1 3.3447 no 2_555
H10B C2 3.3196 no 2_555
H10B C8 3.4345 no 2_555
H10B C9 3.5895 no 1_545
H10B H8A 3.1015 no 1_545
H10B H8B 3.3880 no 2_555
H10B H9B 2.9309 no 1_545
H11A C8 3.2350 no 1_545
H11A C9 3.5258 no 1_545
H11A C13 3.3418 no 2_646
H11A H7 3.5555 no 2_556
H11A H8A 2.3059 no 1_545
H11A H9B 2.7165 no 1_545
H11A H13B 2.9977 no 2_646
H11A H13C 2.9029 no 2_646
H11B O2 3.0916 no 2_656
H11B C4 3.0337 no 2_656
H11B C5 3.0442 no 2_656
H11B C7 3.5716 no 2_556
H11B C10 3.1642 no 2_656
H11B H4 3.0306 no 2_656
H11B H6 3.5252 no 2_556
H11B H7 2.6884 no 2_556
H11B H10A 2.4413 no 2_656
H11B H13B 3.0075 no 2_646
H12A O1 3.5797 no 1_645
H12A C8 2.8715 no 1_645
H12A C9 3.5901 no 1_545
H12A C9 3.2781 no 2_655
H12A H8A 2.9326 no 1_645
H12A H8B 2.1721 no 1_645
H12A H9A 2.8344 no 2_655
H12A H9B 2.6281 no 1_545
H12A H9B 3.5803 no 2_655
H12B O2 3.5717 no 1_655
H12B O2 3.2187 no 2_656
H12B C5 3.0927 no 2_656
H12B C6 3.4384 no 1_655
H12B C6 2.9548 no 2_656
H12B H6 2.6502 no 1_655
H12B H6 2.8096 no 2_656
H12B H8A 3.2515 no 1_645
H12B H8B 3.2425 no 1_645
H12B H9A 3.4658 no 2_655
H13A O1 3.4664 no 1_645
H13A C1 3.2602 no 1_645
H13A C7 3.3503 no 1_645
H13A C8 3.2038 no 1_645
H13A C13 3.2545 no 2_746
H13A H7 3.1797 no 1_645
H13A H8A 2.8527 no 1_645
H13A H8B 2.6547 no 1_645
H13A H13A 2.5803 no 2_746
H13A H13C 3.0790 no 2_746
H13B O1 3.3513 no 1_645
H13B C1 3.5537 no 1_645
H13B C7 3.4557 no 1_645
H13B C11 3.3872 no 2_646
H13B C13 3.1997 no 2_646
H13B H3 3.2352 no 1_545
H13B H7 2.8811 no 1_645
H13B H8B 3.2317 no 1_645
H13B H9B 3.3208 no 1_545
H13B H11A 2.9977 no 2_646
H13B H11B 3.0075 no 2_646
H13B H13B 2.8543 no 2_646
H13B H13C 2.7407 no 2_646
H13C C2 3.3311 no 2_656
H13C C3 3.1745 no 2_656
H13C C4 3.3361 no 2_656
H13C C5 3.4227 no 2_656
H13C C6 3.3917 no 2_656
H13C C7 3.4833 no 2_656
H13C C13 3.4876 no 2_646
H13C H3 3.5417 no 2_656
H13C H8A 3.5721 no 2_656
H13C H11A 2.9029 no 2_646
H13C H13A 3.0790 no 2_746
H13C H13B 2.7407 no 2_646
H13C H13C 3.4638 no 2_646
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_publ_flag
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C5 O2 C10 C11 -179.32(7) no . .
C10 O2 C5 C4 -3.97(13) no . .
C10 O2 C5 C6 178.44(7) no . .
C2 N1 C8 C9 -167.81(9) no . 2_565
C8 N1 C2 C1 53.02(12) no . .
C8 N1 C2 C3 -133.86(10) no . .
C2 N1 C9 C8 170.07(8) no . 2_565
C9 N1 C2 C1 -174.27(8) no . .
C9 N1 C2 C3 -1.15(14) no . .
C8 N1 C9 C8 -55.04(11) no . 2_565
C9 N1 C8 C9 56.02(12) no . 2_565
O1 C1 C2 N1 16.55(15) no . .
O1 C1 C2 C3 -156.33(10) no . .
O1 C1 C7 C6 157.03(11) no . .
C2 C1 C7 C6 -26.85(18) no . .
C7 C1 C2 N1 -159.43(10) no . .
C7 C1 C2 C3 27.69(16) no . .
N1 C2 C3 C4 -176.97(9) no . .
C1 C2 C3 C4 -4.50(18) no . .
C2 C3 C4 C5 -14.29(19) no . .
C3 C4 C5 O2 -173.62(9) no . .
C3 C4 C5 C6 3.64(17) no . .
O2 C5 C6 C7 -171.71(9) no . .
C4 C5 C6 C7 10.75(18) no . .
C5 C6 C7 C1 2.0(2) no . .
N1 C8 C9 N1 -56.33(12) no 2_565 2_565
O2 C10 C11 C12 179.80(7) no . .
C10 C11 C12 C13 -176.07(8) no . .
