#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:11:20 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178424 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/45/4024572.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_4024572
loop_
_publ_author_name
'Virginie Colombel'
'Olivier Baudoin'
_publ_section_title
;
Synthetic Approaches to Amino Analogues of N-Acetylcolchinol
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4329
_journal_page_last               4335
_journal_paper_doi               10.1021/jo900632a
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C31 H36 N2 O11'
_chemical_formula_sum            'C31 H36 N2 O11'
_chemical_formula_weight         612.63
_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
_audit_creation_date             09-03-09
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                91.168(9)
_cell_angle_beta                 105.274(9)
_cell_angle_gamma                90.545(9)
_cell_formula_units_Z            2
_cell_length_a                   9.8130(11)
_cell_length_b                   12.0815(13)
_cell_length_c                   13.4125(14)
_cell_measurement_reflns_used    4279
_cell_measurement_temperature    293
_cell_measurement_theta_max      62.3729
_cell_measurement_theta_min      3.4129
_cell_volume                     1533.4(3)
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type
;
Goniometer Xcalibur, detector: Atlas (Gemini ultra Cu)
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7342
_diffrn_reflns_theta_full        35.660
_diffrn_reflns_theta_max         62.561
_diffrn_reflns_theta_min         3.417
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8889
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         3397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0862
_refine_ls_shift/su_max          0.000216
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 21.9 -7.15 16.6 -1.32 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0950
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0850
_reflns_limit_h_max              10
_reflns_limit_h_min              -11
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                3397
_reflns_number_total             4571
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0862
_oxford_refine_ls_scale          5.212(17)
_oxford_reflns_number_all        4547
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_structure_analysis_title 'vcl531b in P -1'
_cod_data_source_file            jo900632a_si_001.cif
_cod_data_source_block           1
_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               4024572
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
C8 C 0.5521(4) 0.3692(3) 0.7986(3) 0.0305 1.0000 Uani . . . . . . .
C9 C 0.6159(4) 0.3869(3) 0.7194(3) 0.0311 1.0000 Uani . . . . . . .
C10 C 0.6029(4) 0.3078(3) 0.6395(3) 0.0323 1.0000 Uani . . . . . . .
C11 C 0.5276(4) 0.2099(3) 0.6406(3) 0.0340 1.0000 Uani . . . . . . .
C12 C 0.4654(4) 0.1909(3) 0.7204(3) 0.0320 1.0000 Uani . . . . . . .
N1 N 0.9116(4) 0.6453(3) 1.4561(3) 0.0502 1.0000 Uani . . . . . . .
N2 N 0.1850(3) 0.1873(3) 1.1086(3) 0.0350 1.0000 Uani . . . . . . .
O1 O 0.0478(3) 0.2406(2) 0.9235(2) 0.0396 1.0000 Uani . . . . . . .
O2 O 0.4139(3) -0.0019(2) 0.6554(2) 0.0406 1.0000 Uani . . . . . . .
O3 O 0.6676(3) 0.3325(2) 0.5642(2) 0.0414 1.0000 Uani . . . . . . .
O4 O 0.6961(3) 0.4831(2) 0.7191(2) 0.0381 1.0000 Uani . . . . . . .
O5 O 0.5506(3) 0.4457(2) 0.8755(2) 0.0414 1.0000 Uani . . . . . . .
O6 O 0.6903(3) 0.2709(2) 1.1110(2) 0.0366 1.0000 Uani . . . . . . .
O7 O 0.9050(3) 0.2990(2) 1.0853(2) 0.0437 1.0000 Uani . . . . . . .
O8 O 0.8188(4) 0.6627(3) 1.5000(3) 0.0614 1.0000 Uani . . . . . . .
O9 O 1.0205(5) 0.6987(4) 1.4742(4) 0.1003 1.0000 Uani . . . . . . .
O10 O 0.3278(3) 0.0728(3) 1.2215(2) 0.0501 1.0000 Uani . . . . . . .
O11 O 0.1145(3) 0.1297(2) 1.2396(2) 0.0419 1.0000 Uani . . . . . . .
C24 C 0.8209(4) 0.3166(3) 1.1345(3) 0.0328 1.0000 Uani . . . . . . .
C25 C 0.8449(4) 0.3943(3) 1.2248(3) 0.0331 1.0000 Uani . . . . . . .
C26 C 0.7326(4) 0.4334(4) 1.2607(3) 0.0388 1.0000 Uani . . . . . . .
C27 C 0.7547(4) 0.5129(4) 1.3387(3) 0.0424 1.0000 Uani . . . . . . .
C28 C 0.8898(4) 0.5549(3) 1.3783(3) 0.0387 1.0000 Uani . . . . . . .
C29 C 1.0049(4) 0.5177(3) 1.3459(3) 0.0393 1.0000 Uani . . . . . . .
C30 C 0.9804(4) 0.4358(4) 1.2683(3) 0.0393 1.0000 Uani . . . . . . .
C31 C 0.6928(5) 0.0893(3) 1.0270(4) 0.0447 1.0000 Uani . . . . . . .
C14 C 0.6764(5) 0.5034(4) 0.9300(4) 0.0488 1.0000 Uani . . . . . . .
C15 C 0.6209(5) 0.5698(4) 0.6581(4) 0.0484 1.0000 Uani . . . . . . .
C16 C 0.6551(5) 0.2534(4) 0.4811(3) 0.0444 1.0000 Uani . . . . . . .
C17 C 0.3814(5) 0.0833(3) 0.7192(3) 0.0388 1.0000 Uani . . . . . . .
C20 C 0.2194(4) 0.1243(3) 1.1931(3) 0.0358 1.0000 Uani . . . . . . .
C21 C 0.1077(5) 0.0532(4) 1.3233(3) 0.0431 1.0000 Uani . . . . . . .
C22 C 0.2303(5) 0.0734(4) 1.4163(3) 0.0471 1.0000 Uani . . . . . . .
C23 C 0.6412(4) 0.2076(3) 1.0133(3) 0.0327 1.0000 Uani . . . . . . .
C1 C 0.4829(4) 0.2181(3) 0.9836(3) 0.0314 1.0000 Uani . . . . . . .
C2 C 0.4110(4) 0.1948(3) 1.0585(3) 0.0312 1.0000 Uani . . . . . . .
C3 C 0.2655(4) 0.2036(3) 1.0367(3) 0.0300 1.0000 Uani . . . . . . .
C4 C 0.1911(4) 0.2359(3) 0.9388(3) 0.0329 1.0000 Uani . . . . . . .
C5 C 0.2614(4) 0.2594(3) 0.8646(3) 0.0319 1.0000 Uani . . . . . . .
C6 C 0.4082(4) 0.2493(3) 0.8864(3) 0.0296 1.0000 Uani . . . . . . .
C7 C 0.4769(4) 0.2691(3) 0.8013(3) 0.0297 1.0000 Uani . . . . . . .
C13 C -0.0298(4) 0.3149(4) 0.8490(4) 0.0462 1.0000 Uani . . . . . . .
C42 C -0.0310(5) 0.0863(4) 1.3449(4) 0.0529 1.0000 Uani . . . . . . .
C43 C 0.0994(6) -0.0654(4) 1.2814(4) 0.0613 1.0000 Uani . . . . . . .
H26 H 0.6423 0.4065 1.2309 0.0474 1.0000 Uiso R . . . . . .
H27 H 0.6802 0.5388 1.3634 0.0511 1.0000 Uiso R . . . . . .
H29 H 1.0962 0.5461 1.3751 0.0472 1.0000 Uiso R . . . . . .
H30 H 1.0563 0.4086 1.2451 0.0481 1.0000 Uiso R . . . . . .
H31 H 0.6660 0.0509 0.9606 0.0668 1.0000 Uiso R . . . . . .
H312 H 0.7942 0.0881 1.0530 0.0666 1.0000 Uiso R . . . . . .
H313 H 0.6498 0.0526 1.0744 0.0671 1.0000 Uiso R . . . . . .
H14 H 0.6627 0.5341 0.9937 0.0720 1.0000 Uiso R . . . . . .
H142 H 0.7546 0.4529 0.9454 0.0721 1.0000 Uiso R . . . . . .
H143 H 0.6975 0.5617 0.8891 0.0722 1.0000 Uiso R . . . . . .
H15 H 0.6863 0.6293 0.6562 0.0728 1.0000 Uiso R . . . . . .
H152 H 0.5509 0.5966 0.6903 0.0731 1.0000 Uiso R . . . . . .
H153 H 0.5771 0.5429 0.5887 0.0730 1.0000 Uiso R . . . . . .
H16 H 0.7008 0.2839 0.4324 0.0678 1.0000 Uiso R . . . . . .
H162 H 0.6994 0.1851 0.5072 0.0678 1.0000 Uiso R . . . . . .
H163 H 0.5563 0.2405 0.4469 0.0677 1.0000 Uiso R . . . . . .
H17 H 0.4009 0.0575 0.7892 0.0482 1.0000 Uiso R . . . . . .
H172 H 0.2816 0.0983 0.6939 0.0478 1.0000 Uiso R . . . . . .
H22 H 0.2174 0.0334 1.4741 0.0707 1.0000 Uiso R . . . . . .
H222 H 0.2381 0.1507 1.4356 0.0711 1.0000 Uiso R . . . . . .
H223 H 0.3178 0.0496 1.4018 0.0711 1.0000 Uiso R . . . . . .
H23 H 0.6808 0.2435 0.9613 0.0387 1.0000 Uiso R . . . . . .
H2 H 0.4601 0.1741 1.1243 0.0365 1.0000 Uiso R . . . . . .
H5 H 0.2106 0.2810 0.7990 0.0376 1.0000 Uiso R . . . . . .
H11 H 0.5182 0.1580 0.5865 0.0407 1.0000 Uiso R . . . . . .
H13 H -0.1261 0.3146 0.8544 0.0672 1.0000 Uiso R . . . . . .
H132 H 0.0110 0.3888 0.8643 0.0672 1.0000 Uiso R . . . . . .
H133 H -0.0286 0.2910 0.7792 0.0668 1.0000 Uiso R . . . . . .
H421 H -0.0529 0.0399 1.3960 0.0810 1.0000 Uiso R . . . . . .
H422 H -0.0254 0.1623 1.3692 0.0812 1.0000 Uiso R . . . . . .
H423 H -0.1058 0.0796 1.2816 0.0808 1.0000 Uiso R . . . . . .
H431 H 0.0734 -0.1136 1.3296 0.0909 1.0000 Uiso R . . . . . .
H432 H 0.1891 -0.0872 1.2714 0.0907 1.0000 Uiso R . . . . . .
H433 H 0.0296 -0.0715 1.2162 0.0908 1.0000 Uiso R . . . . . .
H19 H 0.1044 0.2205 1.0960 0.0432 1.0000 Uiso R . . . . . .
H18 H 0.4921 -0.0231 0.6887 0.0613 1.0000 Uiso R . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C9 . C8 . O5 . 124.2(3) yes
C9 . C8 . C7 . 120.2(4) yes
O5 . C8 . C7 . 115.5(3) yes
C8 . C9 . C10 . 120.5(3) yes
C8 . C9 . O4 . 120.4(3) yes
C10 . C9 . O4 . 119.1(3) yes
C9 . C10 . C11 . 119.7(3) yes
C9 . C10 . O3 . 116.6(3) yes
C11 . C10 . O3 . 123.7(4) yes
C10 . C11 . C12 . 120.0(4) yes
C10 . C11 . H11 . 119.3 no
C12 . C11 . H11 . 120.7 no
C11 . C12 . C17 . 119.1(4) yes
C11 . C12 . C7 . 121.1(4) yes
C17 . C12 . C7 . 119.8(3) yes
O8 . N1 . O9 . 123.0(4) yes
O8 . N1 . C28 . 118.4(4) yes
O9 . N1 . C28 . 118.6(4) yes
C20 . N2 . C3 . 126.8(3) yes
C20 . N2 . H19 . 117.0 no
C3 . N2 . H19 . 116.2 no
C4 . O1 . C13 . 118.5(3) yes
C17 . O2 . H18 . 103.6 no
C10 . O3 . C16 . 117.7(3) yes
C9 . O4 . C15 . 114.5(3) yes
C8 . O5 . C14 . 121.0(3) yes
C24 . O6 . C23 . 118.4(3) yes
C20 . O11 . C21 . 121.1(3) yes
O6 . C24 . O7 . 123.4(4) yes
O6 . C24 . C25 . 111.8(3) yes
O7 . C24 . C25 . 124.7(4) yes
C24 . C25 . C26 . 121.3(3) yes
C24 . C25 . C30 . 118.9(3) yes
C26 . C25 . C30 . 119.6(4) yes
C25 . C26 . C27 . 120.7(4) yes
C25 . C26 . H26 . 119.6 no
C27 . C26 . H26 . 119.7 no
C26 . C27 . C28 . 118.3(4) yes
C26 . C27 . H27 . 121.1 no
C28 . C27 . H27 . 120.6 no
N1 . C28 . C27 . 118.3(4) yes
N1 . C28 . C29 . 118.7(4) yes
C27 . C28 . C29 . 123.0(4) yes
C28 . C29 . C30 . 117.7(4) yes
C28 . C29 . H29 . 121.6 no
C30 . C29 . H29 . 120.8 no
C29 . C30 . C25 . 120.6(4) yes
C29 . C30 . H30 . 119.7 no
C25 . C30 . H30 . 119.7 no
C23 . C31 . H31 . 108.8 no
C23 . C31 . H312 . 110.6 no
H31 . C31 . H312 . 108.8 no
C23 . C31 . H313 . 109.5 no
H31 . C31 . H313 . 109.4 no
H312 . C31 . H313 . 109.6 no
O5 . C14 . H14 . 108.8 no
O5 . C14 . H142 . 109.8 no
H14 . C14 . H142 . 109.5 no
O5 . C14 . H143 . 110.3 no
H14 . C14 . H143 . 109.6 no
H142 . C14 . H143 . 108.9 no
O4 . C15 . H15 . 108.8 no
O4 . C15 . H152 . 108.4 no
H15 . C15 . H152 . 109.0 no
O4 . C15 . H153 . 110.4 no
H15 . C15 . H153 . 109.7 no
H152 . C15 . H153 . 110.5 no
O3 . C16 . H16 . 108.3 no
O3 . C16 . H162 . 110.2 no
H16 . C16 . H162 . 109.8 no
O3 . C16 . H163 . 109.4 no
H16 . C16 . H163 . 108.8 no
H162 . C16 . H163 . 110.4 no
C12 . C17 . O2 . 113.9(3) yes
C12 . C17 . H17 . 108.2 no
O2 . C17 . H17 . 108.8 no
C12 . C17 . H172 . 108.9 no
O2 . C17 . H172 . 107.6 no
H17 . C17 . H172 . 109.4 no
N2 . C20 . O11 . 108.2(3) yes
N2 . C20 . O10 . 125.2(4) yes
O11 . C20 . O10 . 126.6(4) yes
O11 . C21 . C22 . 110.8(3) yes
O11 . C21 . C42 . 101.2(3) yes
C22 . C21 . C42 . 111.4(4) yes
O11 . C21 . C43 . 109.0(4) yes
C22 . C21 . C43 . 112.9(4) yes
C42 . C21 . C43 . 111.0(4) yes
C21 . C22 . H22 . 110.6 no
C21 . C22 . H222 . 110.3 no
H22 . C22 . H222 . 107.7 no
C21 . C22 . H223 . 110.3 no
H22 . C22 . H223 . 108.5 no
H222 . C22 . H223 . 109.3 no
C31 . C23 . O6 . 110.2(3) yes
C31 . C23 . C1 . 114.4(3) yes
O6 . C23 . C1 . 105.1(3) yes
C31 . C23 . H23 . 109.2 no
O6 . C23 . H23 . 108.0 no
C1 . C23 . H23 . 109.8 no
C23 . C1 . C2 . 117.9(3) yes
C23 . C1 . C6 . 122.3(3) yes
C2 . C1 . C6 . 119.8(3) yes
C1 . C2 . C3 . 121.0(4) yes
C1 . C2 . H2 . 120.6 no
C3 . C2 . H2 . 118.4 no
N2 . C3 . C2 . 124.9(3) yes
N2 . C3 . C4 . 116.2(3) yes
C2 . C3 . C4 . 118.9(3) yes
C3 . C4 . O1 . 114.9(3) yes
C3 . C4 . C5 . 120.5(3) yes
O1 . C4 . C5 . 124.6(3) yes
C4 . C5 . C6 . 120.6(3) yes
C4 . C5 . H5 . 119.9 no
C6 . C5 . H5 . 119.5 no
C5 . C6 . C1 . 119.2(3) yes
C5 . C6 . C7 . 118.1(3) yes
C1 . C6 . C7 . 122.6(3) yes
C6 . C7 . C8 . 120.5(3) yes
C6 . C7 . C12 . 121.1(3) yes
C8 . C7 . C12 . 118.3(3) yes
O1 . C13 . H13 . 107.6 no
O1 . C13 . H132 . 109.2 no
H13 . C13 . H132 . 109.7 no
O1 . C13 . H133 . 110.6 no
H13 . C13 . H133 . 109.4 no
H132 . C13 . H133 . 110.2 no
C21 . C42 . H421 . 110.9 no
C21 . C42 . H422 . 110.1 no
H421 . C42 . H422 . 109.1 no
C21 . C42 . H423 . 109.1 no
H421 . C42 . H423 . 109.2 no
H422 . C42 . H423 . 108.4 no
C21 . C43 . H431 . 109.0 no
C21 . C43 . H432 . 110.5 no
H431 . C43 . H432 . 109.6 no
C21 . C43 . H433 . 109.9 no
H431 . C43 . H433 . 109.2 no
H432 . C43 . H433 . 108.6 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C8 . C9 . 1.387(5) yes
C8 . O5 . 1.373(5) yes
C8 . C7 . 1.416(5) yes
C9 . C10 . 1.400(6) yes
C9 . O4 . 1.399(4) yes
C10 . C11 . 1.392(5) yes
C10 . O3 . 1.364(5) yes
C11 . C12 . 1.387(6) yes
C11 . H11 . 0.933 no
C12 . C17 . 1.530(5) yes
C12 . C7 . 1.405(5) yes
N1 . O8 . 1.226(5) yes
N1 . O9 . 1.209(5) yes
N1 . C28 . 1.469(6) yes
N2 . C20 . 1.347(5) yes
N2 . C3 . 1.414(5) yes
N2 . H19 . 0.868 no
O1 . C4 . 1.369(4) yes
O1 . C13 . 1.425(5) yes
O2 . C17 . 1.416(5) yes
O2 . H18 . 0.825 no
O3 . C16 . 1.432(5) yes
O4 . C15 . 1.430(5) yes
O5 . C14 . 1.426(5) yes
O6 . C24 . 1.347(5) yes
O6 . C23 . 1.467(5) yes
O7 . C24 . 1.203(4) yes
O10 . C20 . 1.213(5) yes
O11 . C20 . 1.338(5) yes
O11 . C21 . 1.483(5) yes
C24 . C25 . 1.483(6) yes
C25 . C26 . 1.396(5) yes
C25 . C30 . 1.388(6) yes
C26 . C27 . 1.379(6) yes
C26 . H26 . 0.924 no
C27 . C28 . 1.379(6) yes
C27 . H27 . 0.933 no
C28 . C29 . 1.388(6) yes
C29 . C30 . 1.393(6) yes
C29 . H29 . 0.937 no
C30 . H30 . 0.940 no
C31 . C23 . 1.520(5) yes
C31 . H31 . 0.966 no
C31 . H312 . 0.964 no
C31 . H313 . 0.962 no
C14 . H14 . 0.967 no
C14 . H142 . 0.966 no
C14 . H143 . 0.954 no
C15 . H15 . 0.964 no
C15 . H152 . 0.959 no
C15 . H153 . 0.965 no
C16 . H16 . 0.961 no
C16 . H162 . 0.965 no
C16 . H163 . 0.967 no
C17 . H17 . 0.967 no
C17 . H172 . 0.968 no
C21 . C22 . 1.502(6) yes
C21 . C42 . 1.520(6) yes
C21 . C43 . 1.521(7) yes
C22 . H22 . 0.957 no
C22 . H222 . 0.961 no
C22 . H223 . 0.974 no
C23 . C1 . 1.506(5) yes
C23 . H23 . 0.989 no
C1 . C2 . 1.403(5) yes
C1 . C6 . 1.379(5) yes
C2 . C3 . 1.386(5) yes
C2 . H2 . 0.928 no
C3 . C4 . 1.390(5) yes
C4 . C5 . 1.385(5) yes
C5 . C6 . 1.400(5) yes
C5 . H5 . 0.933 no
C6 . C7 . 1.492(5) yes
C13 . H13 . 0.966 no
C13 . H132 . 0.971 no
C13 . H133 . 0.978 no
C42 . H421 . 0.960 no
C42 . H422 . 0.963 no
C42 . H423 . 0.967 no
C43 . H431 . 0.960 no
C43 . H432 . 0.962 no
C43 . H433 . 0.958 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C22 . H222 . O8 2_668 161 0.96 2.52 3.439(6) yes
N2 . H19 . O7 1_455 173 0.87 2.15 3.018(6) yes
O2 . H18 . O10 2_657 175 0.83 1.97 2.790(6) yes
