#------------------------------------------------------------------------------
#$Date: 2019-06-20 14:24:46 +0300 (Thu, 20 Jun 2019) $
#$Revision: 216249 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/16/1551638.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_1551638
loop_
_publ_author_name
'KUBO, Kanji'
'YAMAMOTO, Emi'
'MATSUMOTO, Taisuke'
'MORI, Akira'
_publ_section_title
;
 Crystal Structure of
 N,N′-Bis(5-octyloxytropon-2-yl)piperazine
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              43
_journal_paper_doi               10.2116/xraystruct.31.43
_journal_volume                  31
_journal_year                    2015
_chemical_formula_moiety         'C34 H50 N2 O4'
_chemical_formula_sum            'C34 H50 N2 O4'
_chemical_formula_weight         550.78
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.643(19)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   31.61(2)
_cell_length_b                   7.686(5)
_cell_length_c                   12.807(8)
_cell_measurement_reflns_used    6277
_cell_measurement_temperature    123
_cell_measurement_theta_max      30.66
_cell_measurement_theta_min      2.60
_cell_volume                     3084(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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0437
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11736
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3511
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0952P)²+3.7490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2148
_reflns_number_gt                2828
_reflns_number_total             3511
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            31_43_1.txt
_cod_data_source_block           1
_cod_original_cell_volume        3084(4)
_cod_database_code               1551638
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-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
O1 O 0.41375(5) 0.0792(3) 0.66102(12) 0.0367(5) Uani 1.0 8 d .
O2 O 0.27121(5) 0.1713(3) 0.33510(13) 0.0399(5) Uani 1.0 8 d .
N1 N 0.45489(6) 0.0320(3) 0.49094(14) 0.0302(5) Uani 1.0 8 d .
C1 C 0.39239(7) 0.1047(3) 0.57291(17) 0.0295(5) Uani 1.0 8 d .
C2 C 0.41173(7) 0.0807(3) 0.47577(17) 0.0274(5) Uani 1.0 8 d .
C3 C 0.38993(7) 0.0891(3) 0.37508(18) 0.0320(5) Uani 1.0 8 d .
C4 C 0.34639(7) 0.1164(3) 0.33285(18) 0.0327(5) Uani 1.0 8 d .
C5 C 0.31238(7) 0.1505(3) 0.38506(19) 0.0326(5) Uani 1.0 8 d .
C6 C 0.31421(7) 0.1721(3) 0.49560(18) 0.0335(6) Uani 1.0 8 d .
C7 C 0.34796(7) 0.1565(3) 0.57232(18) 0.0329(6) Uani 1.0 8 d .
C8 C 0.48586(7) 0.1453(3) 0.55492(18) 0.0319(5) Uani 1.0 8 d .
C9 C 0.47397(7) -0.0437(3) 0.40320(17) 0.0316(5) Uani 1.0 8 d .
C10 C 0.26287(7) 0.1557(4) 0.22253(19) 0.0371(6) Uani 1.0 8 d .
C11 C 0.21476(7) 0.1566(4) 0.19362(19) 0.0367(6) Uani 1.0 8 d .
C12 C 0.19955(7) 0.1512(3) 0.07593(19) 0.0361(6) Uani 1.0 8 d .
C13 C 0.15121(7) 0.1232(3) 0.05556(19) 0.0346(6) Uani 1.0 8 d .
C14 C 0.13054(7) 0.1333(3) -0.05821(19) 0.0348(6) Uani 1.0 8 d .
C15 C 0.08262(7) 0.0920(4) -0.06735(19) 0.0361(6) Uani 1.0 8 d .
C16 C 0.05706(8) 0.1238(4) -0.1748(2) 0.0415(6) Uani 1.0 8 d .
C17 C 0.07157(10) 0.0149(4) -0.2626(2) 0.0500(7) Uani 1.0 8 d .
H3 H 0.4080 0.0733 0.3221 0.0384 Uiso 1.0 8 calc R
H4 H 0.3402 0.1099 0.2583 0.0392 Uiso 1.0 8 calc R
H6 H 0.2879 0.2017 0.5194 0.0402 Uiso 1.0 8 calc R
H7 H 0.3412 0.1857 0.6403 0.0395 Uiso 1.0 8 calc R
H8A H 0.4727 0.1933 0.6147 0.0383 Uiso 1.0 8 calc R
H8B H 0.4936 0.2439 0.5114 0.0383 Uiso 1.0 8 calc R
H9A H 0.4813 0.0499 0.3557 0.0379 Uiso 1.0 8 calc R
H9B H 0.4532 -0.1224 0.3623 0.0379 Uiso 1.0 8 calc R
H10A H 0.2751 0.0460 0.1991 0.0445 Uiso 1.0 8 calc R
H10B H 0.2758 0.2544 0.1884 0.0445 Uiso 1.0 8 calc R
H11A H 0.2032 0.2628 0.2233 0.0440 Uiso 1.0 8 calc R
H11B H 0.2028 0.0550 0.2271 0.0440 Uiso 1.0 8 calc R
H12A H 0.2142 0.0554 0.0433 0.0433 Uiso 1.0 8 calc R
H12B H 0.2069 0.2619 0.0432 0.0433 Uiso 1.0 8 calc R
H13A H 0.1449 0.0074 0.0835 0.0415 Uiso 1.0 8 calc R
H13B H 0.1375 0.2111 0.0965 0.0415 Uiso 1.0 8 calc R
H14A H 0.1446 0.0495 -0.1012 0.0417 Uiso 1.0 8 calc R
H14B H 0.1345 0.2515 -0.0860 0.0417 Uiso 1.0 8 calc R
H15A H 0.0793 -0.0318 -0.0485 0.0434 Uiso 1.0 8 calc R
H15B H 0.0701 0.1630 -0.0147 0.0434 Uiso 1.0 8 calc R
H16A H 0.0592 0.2484 -0.1928 0.0498 Uiso 1.0 8 calc R
H16B H 0.0266 0.0982 -0.1705 0.0498 Uiso 1.0 8 calc R
H17A H 0.1011 0.0448 -0.2706 0.0600 Uiso 1.0 8 calc R
H17B H 0.0531 0.0386 -0.3288 0.0600 Uiso 1.0 8 calc R
H17C H 0.0699 -0.1088 -0.2451 0.0600 Uiso 1.0 8 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 119.44(19) yes . .
C2 N1 C8 118.74(18) yes . .
C2 N1 C9 119.46(17) yes . .
C8 N1 C9 110.50(18) yes . .
O1 C1 C2 120.6(2) yes . .
O1 C1 C7 116.8(2) yes . .
C2 C1 C7 122.59(19) yes . .
N1 C2 C1 115.01(18) yes . .
N1 C2 C3 119.8(2) yes . .
C1 C2 C3 125.0(2) yes . .
C2 C3 C4 134.3(3) yes . .
C3 C4 C5 128.7(3) yes . .
O2 C5 C4 123.4(3) yes . .
O2 C5 C6 111.1(2) yes . .
C4 C5 C6 125.5(2) yes . .
C5 C6 C7 129.5(3) yes . .
C1 C7 C6 133.8(3) yes . .
N1 C8 C9 110.69(18) yes . 3_656
N1 C9 C8 110.00(18) yes . 3_656
O2 C10 C11 106.8(2) yes . .
C10 C11 C12 114.6(2) yes . .
C11 C12 C13 110.5(2) yes . .
C12 C13 C14 116.7(2) yes . .
C13 C14 C15 110.9(2) yes . .
C14 C15 C16 115.8(2) yes . .
C15 C16 C17 113.9(3) yes . .
C2 C3 H3 112.865 no . .
C4 C3 H3 112.865 no . .
C3 C4 H4 115.616 no . .
C5 C4 H4 115.634 no . .
C5 C6 H6 115.238 no . .
C7 C6 H6 115.234 no . .
C1 C7 H7 113.124 no . .
C6 C7 H7 113.104 no . .
N1 C8 H8A 109.500 no . .
N1 C8 H8B 109.503 no . .
C9 C8 H8A 109.515 no 3_656 .
C9 C8 H8B 109.510 no 3_656 .
H8A C8 H8B 108.073 no . .
N1 C9 H9A 109.661 no . .
N1 C9 H9B 109.661 no . .
C8 C9 H9A 109.665 no 3_656 .
C8 C9 H9B 109.662 no 3_656 .
H9A C9 H9B 108.168 no . .
O2 C10 H10A 110.364 no . .
O2 C10 H10B 110.364 no . .
C11 C10 H10A 110.367 no . .
C11 C10 H10B 110.358 no . .
H10A C10 H10B 108.589 no . .
C10 C11 H11A 108.606 no . .
C10 C11 H11B 108.599 no . .
C12 C11 H11A 108.616 no . .
C12 C11 H11B 108.615 no . .
H11A C11 H11B 107.576 no . .
C11 C12 H12A 109.562 no . .
C11 C12 H12B 109.557 no . .
C13 C12 H12A 109.561 no . .
C13 C12 H12B 109.553 no . .
H12A C12 H12B 108.101 no . .
C12 C13 H13A 108.108 no . .
C12 C13 H13B 108.117 no . .
C14 C13 H13A 108.125 no . .
C14 C13 H13B 108.132 no . .
H13A C13 H13B 107.322 no . .
C13 C14 H14A 109.463 no . .
C13 C14 H14B 109.462 no . .
C15 C14 H14A 109.457 no . .
C15 C14 H14B 109.453 no . .
H14A C14 H14B 108.055 no . .
C14 C15 H15A 108.319 no . .
C14 C15 H15B 108.324 no . .
C16 C15 H15A 108.326 no . .
C16 C15 H15B 108.331 no . .
H15A C15 H15B 107.417 no . .
C15 C16 H16A 108.783 no . .
C15 C16 H16B 108.777 no . .
C17 C16 H16A 108.776 no . .
C17 C16 H16B 108.784 no . .
H16A C16 H16B 107.659 no . .
C16 C17 H17A 109.475 no . .
C16 C17 H17B 109.466 no . .
C16 C17 H17C 109.464 no . .
H17A C17 H17B 109.483 no . .
H17A C17 H17C 109.482 no . .
H17B C17 H17C 109.457 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 1.251(3) yes .
O2 C5 1.381(3) yes .
O2 C10 1.436(3) yes .
N1 C2 1.403(3) yes .
N1 C8 1.475(3) yes .
N1 C9 1.465(3) yes .
C1 C2 1.469(4) yes .
C1 C7 1.459(4) yes .
C2 C3 1.380(3) yes .
C3 C4 1.426(4) yes .
C4 C5 1.365(4) yes .
C5 C6 1.419(4) yes .
C6 C7 1.356(3) yes .
C8 C9 1.526(4) yes 3_656
C10 C11 1.517(4) yes .
C11 C12 1.521(4) yes .
C12 C13 1.531(4) yes .
C13 C14 1.518(4) yes .
C14 C15 1.537(4) yes .
C15 C16 1.520(4) yes .
C16 C17 1.521(4) 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 0.990 no .
C13 H13B 0.990 no .
C14 H14A 0.990 no .
C14 H14B 0.990 no .
C15 H15A 0.990 no .
C15 H15B 0.990 no .
C16 H16A 0.990 no .
C16 H16B 0.990 no .
C17 H17A 0.980 no .
C17 H17B 0.980 no .
C17 H17C 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 2.706(3) no .
O1 C8 2.850(4) no .
N1 N1 2.873(4) no 3_656
C1 C4 3.223(4) no .
C1 C5 3.270(4) no .
C1 C8 3.010(4) no .
C2 C5 3.245(4) no .
C2 C6 3.204(4) no .
C3 C6 3.082(4) no .
C3 C7 3.050(4) no .
C3 C8 3.582(4) no .
C3 C9 2.824(4) no .
C4 C7 3.076(4) no .
C4 C10 2.840(4) no .
C8 C8 2.846(4) no 3_656
C9 C9 2.868(4) no 3_656
C14 C17 3.140(4) no .
O1 C3 3.210(4) no 4_555
O1 C4 3.589(4) no 4_555
O1 C9 3.428(3) no 4_555
C3 O1 3.210(4) no 4_554
C4 O1 3.589(4) no 4_554
C9 O1 3.428(3) no 4_554
O1 H7 2.4155 no .
O1 H8A 2.2107 no .
O1 H8B 3.5949 no .
O1 H9A 3.4969 no 3_656
O2 H4 2.5533 no .
O2 H6 2.3605 no .
O2 H11A 2.5192 no .
O2 H11B 2.5675 no .
N1 H3 2.4744 no .
N1 H8A 3.3002 no 3_656
N1 H8B 2.6769 no 3_656
N1 H9A 2.6967 no 3_656
N1 H9B 3.3177 no 3_656
C1 H3 3.3223 no .
C1 H6 3.3659 no .
C1 H8A 2.6143 no .
C1 H8B 3.5584 no .
C2 H4 3.3529 no .
C2 H7 3.3626 no .
C2 H8A 2.5920 no .
C2 H8B 2.8562 no .
C2 H9A 2.8561 no .
C2 H9B 2.6024 no .
C3 H9A 2.9469 no .
C3 H9B 2.5990 no .
C4 H6 3.2753 no .
C4 H10A 2.6985 no .
C4 H10B 2.9034 no .
C5 H3 3.2832 no .
C5 H7 3.2857 no .
C5 H10A 2.6381 no .
C5 H10B 2.7465 no .
C6 H4 3.2871 no .
C8 H8B 3.1997 no 3_656
C8 H9A 2.6405 no .
C8 H9B 3.2722 no .
C9 H3 2.3800 no .
C9 H8A 3.2692 no .
C9 H8B 2.6387 no .
C9 H9A 3.2216 no 3_656
C10 H4 2.4525 no .
C10 H12A 2.7004 no .
C10 H12B 2.8262 no .
C11 H13A 2.7127 no .
C11 H13B 2.6224 no .
C12 H10A 2.7998 no .
C12 H10B 2.7548 no .
C12 H14A 2.7802 no .
C12 H14B 2.8264 no .
C13 H11A 2.7438 no .
C13 H11B 2.6093 no .
C13 H15A 2.7483 no .
C13 H15B 2.6208 no .
C14 H12A 2.8499 no .
C14 H12B 2.7677 no .
C14 H16A 2.7930 no .
C14 H16B 3.4168 no .
C14 H17A 2.8383 no .
C14 H17C 3.4131 no .
C15 H13A 2.6486 no .
C15 H13B 2.6991 no .
C15 H17A 2.7668 no .
C15 H17B 3.3791 no .
C15 H17C 2.7356 no .
C16 H14A 2.8589 no .
C16 H14B 2.7404 no .
C17 H14A 2.8985 no .
C17 H14B 3.3445 no .
C17 H15A 2.7439 no .
C17 H15B 3.3790 no .
H3 H4 2.2061 no .
H3 H9A 2.3076 no .
H3 H9B 2.0914 no .
H4 H10A 2.1547 no .
H4 H10B 2.3870 no .
H6 H7 2.1349 no .
H8A H9A 3.5405 no .
H8A H9A 2.3676 no 3_656
H8A H9B 2.3850 no 3_656
H8B H9A 2.4790 no .
H8B H9A 2.8758 no 3_656
H8B H9B 3.5430 no .
H8B H9B 2.3659 no 3_656
H10A H11A 2.8664 no .
H10A H11B 2.3598 no .
H10A H12A 2.5829 no .
H10A H12B 3.1993 no .
H10B H11A 2.3959 no .
H10B H11B 2.8673 no .
H10B H12A 2.9364 no .
H10B H12B 2.6689 no .
H11A H12A 2.8607 no .
H11A H12B 2.3252 no .
H11A H13A 3.0955 no .
H11A H13B 2.4920 no .
H11B H12A 2.4279 no .
H11B H12B 2.8592 no .
H11B H13A 2.4446 no .
H11B H13B 2.7528 no .
H12A H13A 2.3456 no .
H12A H13B 2.8645 no .
H12A H14A 2.6804 no .
H12A H14B 3.2007 no .
H12B H13A 2.8659 no .
H12B H13B 2.4152 no .
H12B H14A 3.0003 no .
H12B H14B 2.6415 no .
H13A H14A 2.3866 no .
H13A H14B 2.8553 no .
H13A H15A 2.5118 no .
H13A H15B 2.7947 no .
H13B H14A 2.8560 no .
H13B H14B 2.3477 no .
H13B H15A 3.0675 no .
H13B H15B 2.4299 no .
H14A H15A 2.3383 no .
H14A H15B 2.8683 no .
H14A H16A 3.1856 no .
H14A H17A 2.4094 no .
H14A H17C 3.0488 no .
H14B H15A 2.8698 no .
H14B H15B 2.4372 no .
H14B H16A 2.5820 no .
H14B H17A 2.9268 no .
H15A H16A 2.8537 no .
H15A H16B 2.3500 no .
H15A H17A 3.0711 no .
H15A H17C 2.5649 no .
H15B H16A 2.3545 no .
H15B H16B 2.3208 no .
H16A H17A 2.3540 no .
H16A H17B 2.3620 no .
H16A H17C 2.8562 no .
H16B H17A 2.8559 no .
H16B H17B 2.3378 no .
H16B H17C 2.3790 no .
O1 H3 2.4010 no 4_555
O1 H4 3.1366 no 4_555
O1 H9A 3.2160 no 4_555
O1 H9B 2.7304 no 4_555
O1 H14B 3.0339 no 6_545
O1 H15A 3.3384 no 6_555
O1 H16A 2.6957 no 6_545
O1 H17C 2.6514 no 6_555
O2 H6 2.9744 no 7_556
O2 H10A 3.2334 no 6_555
O2 H10B 3.5280 no 6_545
O2 H11A 3.3516 no 6_545
O2 H11B 3.1909 no 6_555
O2 H12A 3.3412 no 6_555
O2 H12B 3.5387 no 6_545
N1 H15B 2.9706 no 6_545
N1 H16A 3.4561 no 6_545
C1 H3 3.4471 no 4_555
C1 H4 3.4813 no 4_555
C1 H14B 2.8562 no 6_545
C1 H15A 2.9626 no 6_555
C1 H16A 3.4015 no 6_545
C1 H17C 3.2307 no 6_555
C2 H13B 3.3117 no 6_545
C2 H14B 3.3288 no 6_545
C2 H15A 3.1222 no 6_555
C2 H15B 3.2882 no 6_545
C3 H13A 3.4609 no 6_555
C3 H13B 3.0678 no 6_545
C3 H16A 3.2534 no 7_555
C3 H17A 3.1439 no 7_555
C3 H17B 3.4741 no 7_555
C4 H7 3.3754 no 4_554
C4 H11A 3.1721 no 6_545
C4 H13A 3.1900 no 6_555
C4 H13B 3.2645 no 6_545
C4 H14B 3.4494 no 7_555
C4 H17A 3.2437 no 7_555
C5 H11A 3.2969 no 6_545
C5 H11B 3.4315 no 6_555
C5 H12A 3.3815 no 6_555
C5 H12B 3.2077 no 6_545
C5 H13A 3.0605 no 6_555
C6 H6 3.3520 no 7_556
C6 H10A 3.4633 no 4_555
C6 H12A 3.1011 no 6_555
C6 H12B 3.2471 no 6_545
C6 H13A 3.1133 no 6_555
C6 H14A 3.3869 no 6_555
C7 H4 3.1753 no 4_555
C7 H10A 3.3716 no 4_555
C7 H11A 3.3135 no 7_556
C7 H13A 3.3803 no 6_555
C7 H14A 3.0477 no 6_555
C7 H14B 3.1627 no 6_545
C7 H15A 3.3616 no 6_555
C8 H15A 3.2201 no 6_555
C8 H15B 3.2688 no 8_555
C9 H15B 3.0966 no 6_545
C9 H16A 3.5722 no 7_555
C9 H17C 3.5221 no 7_545
C10 H10A 3.4295 no 6_555
C10 H10B 3.5610 no 6_545
C10 H11A 3.2489 no 6_545
C10 H11B 3.2902 no 6_555
C11 H7 3.1822 no 7_556
C11 H10A 3.2907 no 6_555
C11 H10B 3.4366 no 6_545
C12 H12B 3.5656 no 7_555
C13 H17A 3.1734 no 4_555
C14 H4 3.4567 no 7_555
C15 H8A 3.5405 no 6_545
C15 H8B 3.3601 no 8_454
C15 H17B 3.4607 no 4_555
C16 H3 3.2803 no 7_555
C16 H8A 3.5522 no 6_545
C16 H8B 3.4674 no 8_454
C16 H9A 3.5182 no 7_555
C16 H9A 3.5249 no 8_454
C16 H16B 3.0932 no 2_554
C16 H17B 3.5486 no 2_554
C17 H3 3.3389 no 7_555
C17 H8A 3.5165 no 6_545
C17 H9B 3.3283 no 7_545
C17 H13A 3.2390 no 4_554
C17 H13B 3.4082 no 4_554
C17 H15B 3.5009 no 4_554
C17 H16B 3.1736 no 2_554
H3 O1 2.4010 no 4_554
H3 C1 3.4471 no 4_554
H3 C16 3.2803 no 7_555
H3 C17 3.3389 no 7_555
H3 H7 3.5397 no 4_554
H3 H13B 3.3612 no 6_545
H3 H14B 3.4178 no 7_555
H3 H16A 2.4801 no 7_555
H3 H17A 3.0137 no 7_555
H3 H17B 3.2244 no 7_555
H4 O1 3.1366 no 4_554
H4 C1 3.4813 no 4_554
H4 C7 3.1753 no 4_554
H4 C14 3.4567 no 7_555
H4 H7 2.7313 no 4_554
H4 H11A 3.0239 no 6_545
H4 H14A 3.3753 no 7_555
H4 H14B 2.6668 no 7_555
H4 H16A 3.5632 no 7_555
H4 H17A 3.2296 no 7_555
H6 O2 2.9744 no 7_556
H6 C6 3.3520 no 7_556
H6 H6 2.4956 no 7_556
H6 H10A 3.0562 no 4_555
H6 H11A 3.2816 no 7_556
H6 H12A 3.1028 no 4_555
H6 H12A 2.8332 no 6_555
H6 H12B 3.4829 no 6_545
H6 H13A 3.5380 no 6_555
H6 H14A 3.4929 no 6_555
H7 C4 3.3754 no 4_555
H7 C11 3.1822 no 7_556
H7 H3 3.5397 no 4_555
H7 H4 2.7313 no 4_555
H7 H10A 2.9212 no 4_555
H7 H11A 2.4155 no 7_556
H7 H11B 3.0692 no 7_556
H7 H13B 3.4410 no 7_556
H7 H14A 2.8858 no 6_555
H7 H14B 3.5143 no 6_545
H7 H17A 3.5945 no 6_555
H7 H17C 3.3456 no 6_555
H8A C15 3.5405 no 6_555
H8A C16 3.5522 no 6_555
H8A C17 3.5165 no 6_555
H8A H9A 3.5871 no 4_555
H8A H9B 3.3547 no 4_555
H8A H15A 2.7422 no 6_555
H8A H16B 3.1929 no 6_555
H8A H17C 2.7412 no 6_555
H8B C15 3.3601 no 8_555
H8B C16 3.4674 no 8_555
H8B H15A 2.9664 no 6_555
H8B H15B 2.5864 no 8_555
H8B H16A 3.5501 no 8_555
H8B H16B 3.5106 no 6_555
H8B H16B 2.9400 no 8_555
H8B H17B 3.4402 no 5_556
H8B H17B 3.0860 no 7_555
H9A O1 3.2160 no 4_554
H9A C16 3.5182 no 7_555
H9A C16 3.5249 no 8_555
H9A H8A 3.5871 no 4_554
H9A H9A 3.0945 no 2_655
H9A H16A 2.7716 no 7_555
H9A H16A 3.0443 no 8_555
H9A H16B 3.5830 no 7_555
H9A H16B 3.0995 no 8_555
H9A H17B 3.3467 no 7_555
H9B O1 2.7304 no 4_554
H9B C17 3.3283 no 7_545
H9B H8A 3.3547 no 4_554
H9B H13B 3.2459 no 6_545
H9B H15B 2.7302 no 6_545
H9B H16A 3.5917 no 7_555
H9B H17B 3.2300 no 7_545
H9B H17C 2.6002 no 7_545
H10A O2 3.2334 no 6_545
H10A C6 3.4633 no 4_554
H10A C7 3.3716 no 4_554
H10A C10 3.4295 no 6_545
H10A C11 3.2907 no 6_545
H10A H6 3.0562 no 4_554
H10A H7 2.9212 no 4_554
H10A H10B 3.2090 no 6_545
H10A H11A 2.4528 no 6_545
H10A H12B 3.5507 no 7_555
H10B O2 3.5280 no 6_555
H10B C10 3.5610 no 6_555
H10B C11 3.4366 no 6_555
H10B H10A 3.2090 no 6_555
H10B H11B 2.6025 no 6_555
H10B H12A 3.3611 no 7_555
H10B H12B 3.0893 no 7_555
H10B H14A 3.2568 no 7_555
H10B H14B 3.2790 no 7_555
H11A O2 3.3516 no 6_555
H11A C4 3.1721 no 6_555
H11A C5 3.2969 no 6_555
H11A C7 3.3135 no 7_556
H11A C10 3.2489 no 6_555
H11A H4 3.0239 no 6_555
H11A H6 3.2816 no 7_556
H11A H7 2.4155 no 7_556
H11A H10A 2.4528 no 6_555
H11B O2 3.1909 no 6_545
H11B C5 3.4315 no 6_545
H11B C10 3.2902 no 6_545
H11B H7 3.0692 no 7_556
H11B H10B 2.6025 no 6_545
H11B H14A 3.1534 no 4_555
H11B H17A 3.3090 no 4_555
H12A O2 3.3412 no 6_545
H12A C5 3.3815 no 6_545
H12A C6 3.1011 no 6_545
H12A H6 3.1028 no 4_554
H12A H6 2.8332 no 6_545
H12A H10B 3.3611 no 7_555
H12A H12B 3.1870 no 7_555
H12B O2 3.5387 no 6_555
H12B C5 3.2077 no 6_555
H12B C6 3.2471 no 6_555
H12B C12 3.5656 no 7_555
H12B H6 3.4829 no 6_555
H12B H10A 3.5507 no 7_555
H12B H10B 3.0893 no 7_555
H12B H12A 3.1870 no 7_555
H12B H12B 3.0780 no 7_555
H13A C3 3.4609 no 6_545
H13A C4 3.1900 no 6_545
H13A C5 3.0605 no 6_545
H13A C6 3.1133 no 6_545
H13A C7 3.3803 no 6_545
H13A C17 3.2390 no 4_555
H13A H6 3.5380 no 6_545
H13A H17A 2.5000 no 4_555
H13A H17B 3.2667 no 4_555
H13A H17C 3.5249 no 4_555
H13B C2 3.3117 no 6_555
H13B C3 3.0678 no 6_555
H13B C4 3.2645 no 6_555
H13B C17 3.4082 no 4_555
H13B H3 3.3612 no 6_555
H13B H7 3.4410 no 7_556
H13B H9B 3.2459 no 6_555
H13B H17A 2.9342 no 4_555
H13B H17B 3.5217 no 4_555
H13B H17C 3.2336 no 4_555
H14A C6 3.3869 no 6_545
H14A C7 3.0477 no 6_545
H14A H4 3.3753 no 7_555
H14A H6 3.4929 no 6_545
H14A H7 2.8858 no 6_545
H14A H10B 3.2568 no 7_555
H14A H11B 3.1534 no 4_554
H14B O1 3.0339 no 6_555
H14B C1 2.8562 no 6_555
H14B C2 3.3288 no 6_555
H14B C4 3.4494 no 7_555
H14B C7 3.1627 no 6_555
H14B H3 3.4178 no 7_555
H14B H4 2.6668 no 7_555
H14B H7 3.5143 no 6_555
H14B H10B 3.2790 no 7_555
H15A O1 3.3384 no 6_545
H15A C1 2.9626 no 6_545
H15A C2 3.1222 no 6_545
H15A C7 3.3616 no 6_545
H15A C8 3.2201 no 6_545
H15A H8A 2.7422 no 6_545
H15A H8B 2.9664 no 6_545
H15A H17A 3.5356 no 4_555
H15A H17B 3.0392 no 4_555
H15B N1 2.9706 no 6_555
H15B C2 3.2882 no 6_555
H15B C8 3.2688 no 8_454
H15B C9 3.0966 no 6_555
H15B C17 3.5009 no 4_555
H15B H8B 2.5864 no 8_454
H15B H9B 2.7302 no 6_555
H15B H17A 3.5316 no 4_555
H15B H17B 2.9500 no 4_555
H15B H17C 3.4789 no 4_555
H16A O1 2.6957 no 6_555
H16A N1 3.4561 no 6_555
H16A C1 3.4015 no 6_555
H16A C3 3.2534 no 7_555
H16A C9 3.5722 no 7_555
H16A H3 2.4801 no 7_555
H16A H4 3.5632 no 7_555
H16A H8B 3.5501 no 8_454
H16A H9A 2.7716 no 7_555
H16A H9A 3.0443 no 8_454
H16A H9B 3.5917 no 7_555
H16A H16B 3.2404 no 2_554
H16B C16 3.0932 no 2_554
H16B C17 3.1736 no 2_554
H16B H8A 3.1929 no 6_545
H16B H8B 3.5106 no 6_545
H16B H8B 2.9400 no 8_454
H16B H9A 3.5830 no 7_555
H16B H9A 3.0995 no 8_454
H16B H16A 3.2404 no 2_554
H16B H16B 2.4628 no 2_554
H16B H17B 2.5596 no 2_554
H16B H17C 3.4823 no 2_554
H17A C3 3.1439 no 7_555
H17A C4 3.2437 no 7_555
H17A C13 3.1734 no 4_554
H17A H3 3.0137 no 7_555
H17A H4 3.2296 no 7_555
H17A H7 3.5945 no 6_545
H17A H11B 3.3090 no 4_554
H17A H13A 2.5000 no 4_554
H17A H13B 2.9342 no 4_554
H17A H15A 3.5356 no 4_554
H17A H15B 3.5316 no 4_554
H17B C3 3.4741 no 7_555
H17B C15 3.4607 no 4_554
H17B C16 3.5486 no 2_554
H17B H3 3.2244 no 7_555
H17B H8B 3.4402 no 5_444
H17B H8B 3.0860 no 7_555
H17B H9A 3.3467 no 7_555
H17B H9B 3.2300 no 7_545
H17B H13A 3.2667 no 4_554
H17B H13B 3.5217 no 4_554
H17B H15A 3.0392 no 4_554
H17B H15B 2.9500 no 4_554
H17B H16B 2.5596 no 2_554
H17C O1 2.6514 no 6_545
H17C C1 3.2307 no 6_545
H17C C9 3.5221 no 7_545
H17C H7 3.3456 no 6_545
H17C H8A 2.7412 no 6_545
H17C H9B 2.6002 no 7_545
H17C H13A 3.5249 no 4_554
H17C H13B 3.2336 no 4_554
H17C H15B 3.4789 no 4_554
H17C H16B 3.4823 no 2_554
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 171.33(17) no . .
C10 O2 C5 C4 0.4(3) no . .
C10 O2 C5 C6 179.50(17) no . .
C2 N1 C8 C9 158.60(17) no . 3_656
C8 N1 C2 C1 -57.4(3) no . .
C8 N1 C2 C3 127.62(19) no . .
C2 N1 C9 C8 -159.30(17) no . 3_656
C9 N1 C2 C1 162.33(17) no . .
C9 N1 C2 C3 -12.6(3) no . .
C8 N1 C9 C8 57.5(2) no . 3_656
C9 N1 C8 C9 -57.9(3) no . 3_656
O1 C1 C2 N1 -1.2(3) no . .
O1 C1 C2 C3 173.45(18) no . .
O1 C1 C7 C6 -169.4(2) no . .
C2 C1 C7 C6 9.9(4) no . .
C7 C1 C2 N1 179.52(17) no . .
C7 C1 C2 C3 -5.8(3) no . .
N1 C2 C3 C4 172.86(19) no . .
C1 C2 C3 C4 -1.5(4) no . .
C2 C3 C4 C5 3.0(5) no . .
C3 C4 C5 O2 -178.7(2) no . .
C3 C4 C5 C6 2.3(4) no . .
O2 C5 C6 C7 177.57(19) no . .
C4 C5 C6 C7 -3.3(4) no . .
C5 C6 C7 C1 -4.2(5) no . .
N1 C8 C9 N1 57.6(3) no 3_656 3_656
O2 C10 C11 C12 176.79(17) no . .
C10 C11 C12 C13 170.96(18) no . .
C11 C12 C13 C14 173.91(18) no . .
C12 C13 C14 C15 176.61(17) no . .
C13 C14 C15 C16 171.30(18) no . .
C14 C15 C16 C17 61.1(3) no . .
