#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/48/4024816.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_4024816
loop_
_publ_author_name
'Christopher W. Bond'
'Alexander J. Cresswell'
'Stephen G. Davies'
'Ai M. Fletcher'
'Wataru Kurosawa'
'James A. Lee'
'Paul M. Roberts'
'Angela J. Russell'
'Andrew D. Smith'
'James E. Thomson'
_publ_contact_author_address
;Department of Chemistry
Chemistry Research laboratory
University of Oxford
Mansfield Road
Oxford
OX1 3TA
UK
;
_publ_contact_author_email       steve.davies@chem.ox.ac.uk
_publ_contact_author_fax         '+44 1865 275633'
_publ_contact_author_name        'Stephen G. Davies'
_publ_contact_author_phone       '+44 1865 275695'
_publ_section_title
;
Ammonium-Directed Oxidation of Cyclic Allylic and Homoallylic Amines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6735
_journal_page_last               6748
_journal_paper_doi               10.1021/jo9012783
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C26 H30 N2 O7 S1'
_chemical_formula_sum            'C26 H30 N2 O7 S'
_chemical_formula_weight         514.60
_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             08-09-12
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                93.3862(8)
_cell_angle_beta                 104.3284(9)
_cell_angle_gamma                108.7909(8)
_cell_formula_units_Z            2
_cell_length_a                   9.2056(2)
_cell_length_b                   10.1292(2)
_cell_length_c                   14.5600(3)
_cell_measurement_reflns_used    5149
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1230.97(5)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9572
_diffrn_reflns_theta_full        27.026
_diffrn_reflns_theta_max         27.578
_diffrn_reflns_theta_min         5.169
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9545
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5611
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.000419
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 0.79P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1101
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1101
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4423
_reflns_number_total             5611
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.40
_oxford_diffrn_Wilson_scale      1.90
_oxford_refine_ls_r_factor_ref   0.0590
_oxford_refine_ls_scale          0.7511(18)
_oxford_reflns_number_all        5611
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title '9121605 SGD217'
_cod_data_source_file            jo9012783_si_011.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_original_formula_sum        'C26 H30 N2 O7 S1'
_cod_database_code               4024816
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
S1 S 0.27540(5) 0.76567(4) 0.27288(3) 0.0269 1.0000 Uani . . . . . . .
O2 O 0.27520(15) 0.89437(12) 0.23393(9) 0.0353 1.0000 Uani . . . . . . .
O3 O 0.41572(14) 0.72946(14) 0.27165(9) 0.0370 1.0000 Uani . . . . . . .
O4 O 0.24690(14) 0.76432(13) 0.36705(8) 0.0312 1.0000 Uani . . . . . . .
C5 C 0.10936(18) 0.62584(17) 0.19540(11) 0.0247 1.0000 Uani . . . . . . .
C6 C 0.00990(18) 0.65970(17) 0.11946(11) 0.0259 1.0000 Uani . . . . . . .
C7 C -0.1232(2) 0.55121(19) 0.06200(12) 0.0306 1.0000 Uani . . . . . . .
N8 N -0.22991(19) 0.58249(19) -0.01950(11) 0.0412 1.0000 Uani . . . . . . .
O9 O -0.18920(19) 0.69905(17) -0.04322(11) 0.0554 1.0000 Uani . . . . . . .
O10 O -0.3534(2) 0.4878(2) -0.06237(15) 0.0914 1.0000 Uani . . . . . . .
C11 C -0.1593(2) 0.41319(19) 0.07827(13) 0.0367 1.0000 Uani . . . . . . .
C12 C -0.0578(2) 0.38228(19) 0.15361(13) 0.0366 1.0000 Uani . . . . . . .
C13 C 0.0792(2) 0.48630(18) 0.21354(12) 0.0304 1.0000 Uani . . . . . . .
C14 C 0.1868(3) 0.4438(2) 0.29205(15) 0.0428 1.0000 Uani . . . . . . .
O15 O 0.80175(14) 1.06711(12) 0.49802(9) 0.0334 1.0000 Uani . . . . . . .
C16 C 0.69049(19) 0.92702(16) 0.47823(11) 0.0253 1.0000 Uani . . . . . . .
C17 C 0.63771(19) 0.86998(17) 0.56437(11) 0.0267 1.0000 Uani . . . . . . .
O18 O 0.77217(14) 0.90198(13) 0.64647(8) 0.0350 1.0000 Uani . . . . . . .
C19 C 0.5657(2) 0.71216(17) 0.53046(12) 0.0301 1.0000 Uani . . . . . . .
C20 C 0.6717(2) 0.67989(18) 0.47218(13) 0.0322 1.0000 Uani . . . . . . .
C21 C 0.76264(19) 0.82192(17) 0.44482(11) 0.0251 1.0000 Uani . . . . . . .
N22 N 0.74995(15) 0.81061(13) 0.33806(9) 0.0235 1.0000 Uani . . . . . . .
C23 C 0.84618(19) 0.72583(17) 0.31009(13) 0.0289 1.0000 Uani . . . . . . .
C24 C 0.77422(19) 0.56927(17) 0.30547(11) 0.0268 1.0000 Uani . . . . . . .
C25 C 0.6305(2) 0.49297(18) 0.23742(12) 0.0315 1.0000 Uani . . . . . . .
C26 C 0.5643(2) 0.3476(2) 0.23082(14) 0.0400 1.0000 Uani . . . . . . .
C27 C 0.6423(3) 0.2770(2) 0.29143(16) 0.0459 1.0000 Uani . . . . . . .
C28 C 0.7867(3) 0.3512(2) 0.35910(15) 0.0452 1.0000 Uani . . . . . . .
C29 C 0.8524(2) 0.4966(2) 0.36612(13) 0.0367 1.0000 Uani . . . . . . .
C30 C 0.8034(2) 0.95419(17) 0.30703(12) 0.0298 1.0000 Uani . . . . . . .
C31 C 0.7772(2) 0.94975(18) 0.20026(12) 0.0298 1.0000 Uani . . . . . . .
C32 C 0.9038(2) 1.02025(18) 0.16594(13) 0.0334 1.0000 Uani . . . . . . .
C33 C 0.8811(2) 1.0304(2) 0.06907(14) 0.0396 1.0000 Uani . . . . . . .
C34 C 0.7343(3) 0.9669(2) 0.00522(15) 0.0505 1.0000 Uani . . . . . . .
C35 C 0.6082(3) 0.8924(4) 0.03770(17) 0.0785 1.0000 Uani . . . . . . .
C36 C 0.6283(3) 0.8850(3) 0.13504(16) 0.0637 1.0000 Uani . . . . . . .
H61 H 0.0331 0.7562 0.1072 0.0322 1.0000 Uiso R . . . . . .
H111 H -0.2537 0.3397 0.0368 0.0401 1.0000 Uiso R . . . . . .
H121 H -0.0823 0.2847 0.1658 0.0437 1.0000 Uiso R . . . . . .
H141 H 0.1363 0.3454 0.2965 0.0659 1.0000 Uiso R . . . . . .
H143 H 0.2863 0.4569 0.2771 0.0673 1.0000 Uiso R . . . . . .
H142 H 0.2076 0.5014 0.3527 0.0655 1.0000 Uiso R . . . . . .
H161 H 0.5906 0.9185 0.4248 0.0303 1.0000 Uiso R . . . . . .
H171 H 0.5594 0.9123 0.5789 0.0319 1.0000 Uiso R . . . . . .
H192 H 0.4563 0.6877 0.4884 0.0379 1.0000 Uiso R . . . . . .
H191 H 0.5665 0.6603 0.5858 0.0372 1.0000 Uiso R . . . . . .
H202 H 0.6062 0.6127 0.4138 0.0424 1.0000 Uiso R . . . . . .
H201 H 0.7477 0.6417 0.5105 0.0423 1.0000 Uiso R . . . . . .
H211 H 0.8771 0.8550 0.4781 0.0309 1.0000 Uiso R . . . . . .
H232 H 0.8558 0.7478 0.2459 0.0375 1.0000 Uiso R . . . . . .
H231 H 0.9517 0.7641 0.3571 0.0372 1.0000 Uiso R . . . . . .
H251 H 0.5777 0.5422 0.1950 0.0388 1.0000 Uiso R . . . . . .
H261 H 0.4634 0.2970 0.1844 0.0483 1.0000 Uiso R . . . . . .
H271 H 0.5975 0.1761 0.2871 0.0609 1.0000 Uiso R . . . . . .
H281 H 0.8395 0.3011 0.4009 0.0622 1.0000 Uiso R . . . . . .
H291 H 0.9543 0.5487 0.4130 0.0495 1.0000 Uiso R . . . . . .
H302 H 0.7418 1.0072 0.3281 0.0373 1.0000 Uiso R . . . . . .
H301 H 0.9178 0.9987 0.3414 0.0366 1.0000 Uiso R . . . . . .
H321 H 1.0086 1.0637 0.2109 0.0424 1.0000 Uiso R . . . . . .
H331 H 0.9713 1.0812 0.0466 0.0518 1.0000 Uiso R . . . . . .
H341 H 0.7196 0.9732 -0.0624 0.0589 1.0000 Uiso R . . . . . .
H351 H 0.5038 0.8474 -0.0071 0.0794 1.0000 Uiso R . . . . . .
H361 H 0.5393 0.8364 0.1575 0.0663 1.0000 Uiso R . . . . . .
H221 H 0.6440 0.7657 0.3050 0.0359 1.0000 Uiso R . . . . . .
H181 H 0.7653 0.9674 0.6832 0.0536 1.0000 Uiso R . . . . . .
H151 H 0.7844 1.1144 0.5422 0.0498 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 0.0033 0.0016 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 0.0061 0.0033 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 0.0106 0.0060 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'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 '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
O2 . S1 . O3 . 113.48(8) yes
O2 . S1 . O4 . 112.98(7) yes
O3 . S1 . O4 . 111.95(8) yes
O2 . S1 . C5 . 106.57(7) yes
O3 . S1 . C5 . 105.60(7) yes
O4 . S1 . C5 . 105.48(7) yes
S1 . C5 . C6 . 118.20(12) yes
S1 . C5 . C13 . 120.10(12) yes
C6 . C5 . C13 . 121.67(15) yes
C5 . C6 . C7 . 117.93(15) yes
C5 . C6 . H61 . 120.8 no
C7 . C6 . H61 . 121.3 no
C6 . C7 . N8 . 119.53(16) yes
C6 . C7 . C11 . 122.40(16) yes
N8 . C7 . C11 . 118.07(15) yes
C7 . N8 . O9 . 119.12(15) yes
C7 . N8 . O10 . 117.62(18) yes
O9 . N8 . O10 . 123.20(18) yes
C7 . C11 . C12 . 118.49(16) yes
C7 . C11 . H111 . 120.3 no
C12 . C11 . H111 . 121.2 no
C11 . C12 . C13 . 122.00(17) yes
C11 . C12 . H121 . 119.1 no
C13 . C12 . H121 . 118.9 no
C5 . C13 . C12 . 117.50(16) yes
C5 . C13 . C14 . 123.59(16) yes
C12 . C13 . C14 . 118.90(16) yes
C13 . C14 . H141 . 109.4 no
C13 . C14 . H143 . 108.9 no
H141 . C14 . H143 . 109.5 no
C13 . C14 . H142 . 110.1 no
H141 . C14 . H142 . 109.7 no
H143 . C14 . H142 . 109.3 no
C16 . O15 . H151 . 109.4 no
O15 . C16 . C17 . 115.07(13) yes
O15 . C16 . C21 . 111.16(13) yes
C17 . C16 . C21 . 103.82(13) yes
O15 . C16 . H161 . 110.6 no
C17 . C16 . H161 . 108.3 no
C21 . C16 . H161 . 107.4 no
C16 . C17 . O18 . 110.59(13) yes
C16 . C17 . C19 . 102.44(13) yes
O18 . C17 . C19 . 110.37(13) yes
C16 . C17 . H171 . 109.9 no
O18 . C17 . H171 . 109.6 no
C19 . C17 . H171 . 113.7 no
C17 . O18 . H181 . 105.1 no
C17 . C19 . C20 . 105.38(13) yes
C17 . C19 . H192 . 109.8 no
C20 . C19 . H192 . 109.2 no
C17 . C19 . H191 . 110.4 no
C20 . C19 . H191 . 111.0 no
H192 . C19 . H191 . 110.9 no
C19 . C20 . C21 . 106.07(13) yes
C19 . C20 . H202 . 110.8 no
C21 . C20 . H202 . 109.6 no
C19 . C20 . H201 . 110.8 no
C21 . C20 . H201 . 110.0 no
H202 . C20 . H201 . 109.5 no
C16 . C21 . C20 . 105.13(13) yes
C16 . C21 . N22 . 113.25(12) yes
C20 . C21 . N22 . 111.99(12) yes
C16 . C21 . H211 . 108.7 no
C20 . C21 . H211 . 111.8 no
N22 . C21 . H211 . 106.0 no
C21 . N22 . C23 . 112.18(12) yes
C21 . N22 . C30 . 111.84(12) yes
C23 . N22 . C30 . 108.93(12) yes
C21 . N22 . H221 . 107.8 no
C23 . N22 . H221 . 108.5 no
C30 . N22 . H221 . 107.4 no
N22 . C23 . C24 . 115.40(13) yes
N22 . C23 . H232 . 105.4 no
C24 . C23 . H232 . 109.4 no
N22 . C23 . H231 . 105.5 no
C24 . C23 . H231 . 111.2 no
H232 . C23 . H231 . 109.6 no
C23 . C24 . C25 . 120.19(15) yes
C23 . C24 . C29 . 121.07(16) yes
C25 . C24 . C29 . 118.68(16) yes
C24 . C25 . C26 . 120.84(17) yes
C24 . C25 . H251 . 118.9 no
C26 . C25 . H251 . 120.3 no
C25 . C26 . C27 . 119.96(18) yes
C25 . C26 . H261 . 119.6 no
C27 . C26 . H261 . 120.4 no
C26 . C27 . C28 . 119.98(18) yes
C26 . C27 . H271 . 120.5 no
C28 . C27 . H271 . 119.6 no
C27 . C28 . C29 . 120.09(18) yes
C27 . C28 . H281 . 119.2 no
C29 . C28 . H281 . 120.7 no
C24 . C29 . C28 . 120.44(18) yes
C24 . C29 . H291 . 119.3 no
C28 . C29 . H291 . 120.2 no
N22 . C30 . C31 . 114.14(13) yes
N22 . C30 . H302 . 106.8 no
C31 . C30 . H302 . 108.9 no
N22 . C30 . H301 . 105.9 no
C31 . C30 . H301 . 110.7 no
H302 . C30 . H301 . 110.2 no
C30 . C31 . C32 . 119.24(15) yes
C30 . C31 . C36 . 122.40(16) yes
C32 . C31 . C36 . 118.23(17) yes
C31 . C32 . C33 . 120.98(17) yes
C31 . C32 . H321 . 118.6 no
C33 . C32 . H321 . 120.4 no
C32 . C33 . C34 . 120.54(18) yes
C32 . C33 . H331 . 119.6 no
C34 . C33 . H331 . 119.8 no
C33 . C34 . C35 . 119.23(19) yes
C33 . C34 . H341 . 120.2 no
C35 . C34 . H341 . 120.6 no
C34 . C35 . C36 . 120.8(2) yes
C34 . C35 . H351 . 119.7 no
C36 . C35 . H351 . 119.5 no
C35 . C36 . C31 . 120.17(19) yes
C35 . C36 . H361 . 120.4 no
C31 . C36 . H361 . 119.4 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
S1 . O2 . 1.4524(13) yes
S1 . O3 . 1.4559(12) yes
S1 . O4 . 1.4584(12) yes
S1 . C5 . 1.7827(16) yes
C5 . C6 . 1.387(2) yes
C5 . C13 . 1.404(2) yes
C6 . C7 . 1.388(2) yes
C6 . H61 . 0.969 no
C7 . N8 . 1.463(2) yes
C7 . C11 . 1.378(3) yes
N8 . O9 . 1.217(2) yes
N8 . O10 . 1.216(2) yes
C11 . C12 . 1.377(3) yes
C11 . H111 . 0.972 no
C12 . C13 . 1.398(2) yes
C12 . H121 . 0.977 no
C13 . C14 . 1.499(2) yes
C14 . H141 . 0.968 no
C14 . H143 . 0.963 no
C14 . H142 . 0.970 no
O15 . C16 . 1.4194(19) yes
O15 . H151 . 0.856 no
C16 . C17 . 1.533(2) yes
C16 . C21 . 1.538(2) yes
C16 . H161 . 1.023 no
C17 . O18 . 1.4246(19) yes
C17 . C19 . 1.517(2) yes
C17 . H171 . 1.006 no
O18 . H181 . 0.855 no
C19 . C20 . 1.536(2) yes
C19 . H192 . 0.984 no
C19 . H191 . 0.988 no
C20 . C21 . 1.545(2) yes
C20 . H202 . 0.982 no
C20 . H201 . 0.978 no
C21 . N22 . 1.5243(19) yes
C21 . H211 . 0.979 no
N22 . C23 . 1.5217(19) yes
N22 . C30 . 1.513(2) yes
N22 . H221 . 0.920 no
C23 . C24 . 1.499(2) yes
C23 . H232 . 0.992 no
C23 . H231 . 0.980 no
C24 . C25 . 1.390(2) yes
C24 . C29 . 1.394(2) yes
C25 . C26 . 1.387(3) yes
C25 . H251 . 0.954 no
C26 . C27 . 1.378(3) yes
C26 . H261 . 0.962 no
C27 . C28 . 1.387(3) yes
C27 . H271 . 0.962 no
C28 . C29 . 1.386(3) yes
C28 . H281 . 0.956 no
C29 . H291 . 0.973 no
C30 . C31 . 1.509(2) yes
C30 . H302 . 0.984 no
C30 . H301 . 0.984 no
C31 . C32 . 1.382(2) yes
C31 . C36 . 1.384(3) yes
C32 . C33 . 1.389(3) yes
C32 . H321 . 0.966 no
C33 . C34 . 1.361(3) yes
C33 . H331 . 0.969 no
C34 . C35 . 1.375(3) yes
C34 . H341 . 0.969 no
C35 . C36 . 1.393(3) yes
C35 . H351 . 0.964 no
C36 . H361 . 0.955 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
C14 . H142 . O4 . 123 0.97 2.56 3.188(3) yes
C25 . H251 . O10 2_565 144 0.95 2.37 3.194(3) yes
C32 . H321 . O18 2_776 158 0.97 2.43 3.343(3) yes
C33 . H331 . O9 2_675 152 0.97 2.48 3.367(3) yes
C36 . H361 . O3 . 155 0.95 2.36 3.252(3) yes
N22 . H221 . O3 . 156 0.92 1.94 2.807(3) yes
O18 . H181 . O2 2_676 174 0.86 1.98 2.830(3) yes
O15 . H151 . O4 2_676 174 0.86 1.89 2.740(3) yes
