#------------------------------------------------------------------------------
#$Date: 2021-10-06 19:13:41 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269774 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/82/7158259.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_7158259
loop_
_publ_author_name
'Landovský, Tomáš'
'Babor, Martin'
'Čejka, Jan'
'Eigner, Václav'
'Dvořáková, Hana'
'Krupička, Martin'
'Lhoták, Pavel'
_publ_section_title
;
 Nucleophile-induced transformation of phenoxathiin-based thiacalixarenes.
;
_journal_issue                   37
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              8075
_journal_page_last               8085
_journal_paper_doi               10.1039/d1ob01487k
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C54 H66 O12 S5, 4(C H3 N O2)'
_chemical_formula_sum            'C58 H78 N4 O20 S5'
_chemical_formula_weight         1311.60
_chemical_melting_point          515(2)
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2021-03-09 deposited with the CCDC.	2021-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                111.084(2)
_cell_angle_beta                 108.289(2)
_cell_angle_gamma                93.047(2)
_cell_formula_units_Z            2
_cell_length_a                   15.2602(10)
_cell_length_b                   15.3461(10)
_cell_length_c                   15.8961(10)
_cell_measurement_reflns_used    299
_cell_measurement_temperature    180
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     3239.5(4)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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      180
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            232684
_diffrn_reflns_theta_full        26.372
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.218
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1387.991
_exptl_crystal_size_max          0.413
_exptl_crystal_size_mid          0.401
_exptl_crystal_size_min          0.216
_refine_diff_density_max         1.15
_refine_diff_density_min         -0.61
_refine_ls_extinction_coef       139.110
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         13209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.0008528
_refine_ls_shift/su_mean         0.0000429
_refine_ls_structure_factor_coef Fsqd
_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: 
 2.50 3.24 0.860 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1083
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1083
_reflns_limit_h_max              17
_reflns_limit_h_min              -19
_reflns_limit_k_max              17
_reflns_limit_k_min              -19
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                11203
_reflns_number_total             13215
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.83
_oxford_diffrn_Wilson_scale      69.96
_oxford_refine_ls_r_factor_ref   0.0499
_oxford_refine_ls_scale          0.11731(2)
_oxford_reflns_number_all        13209
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            d1ob01487k2.cif
_cod_data_source_block           TL550
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '513.0-517.5' was changed
to '515(2)' -- the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7158257--7158261.cif.
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C58 H78.00 N4 O20 S5'
_cod_database_code               7158259
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
_atom_site_attached_hydrogens
S1 S 1.10952(3) 0.45622(3) 0.79208(3) 0.0168 1.0000 Uani . . . . . .
O2 O 1.16631(8) 0.42429(9) 0.73370(9) 0.0240 1.0000 Uani . . . . . .
O3 O 1.15771(8) 0.52049(8) 0.89135(9) 0.0230 1.0000 Uani . . . . . .
C4 C 1.02671(11) 0.51620(11) 0.73864(11) 0.0170 1.0000 Uani . . . . . .
C5 C 0.96186(11) 0.47226(11) 0.64376(11) 0.0170 1.0000 Uani . . . . . .
O6 O 0.94762(8) 0.37663(8) 0.59135(8) 0.0208 1.0000 Uani . . . . . .
C7 C 1.00520(13) 0.34436(12) 0.53174(13) 0.0257 1.0000 Uani . . . . . .
C8 C 0.97766(17) 0.23822(14) 0.48390(16) 0.0391 1.0000 Uani . . . . . .
H81 H 1.0122 0.2150 0.4440 0.0549 1.0000 Uiso R . . . . .
H82 H 0.9908 0.2120 0.5309 0.0551 1.0000 Uiso R . . . . .
H83 H 0.9128 0.2216 0.4461 0.0546 1.0000 Uiso R . . . . .
H72 H 1.0708 0.3637 0.5720 0.0272 1.0000 Uiso R . . . . .
H71 H 0.9918 0.3715 0.4844 0.0270 1.0000 Uiso R . . . . .
C9 C 0.90581(11) 0.52965(12) 0.60838(12) 0.0191 1.0000 Uani . . . . . .
S10 S 0.82616(3) 0.48733(3) 0.48699(3) 0.0209 1.0000 Uani . . . . . .
O11 O 0.78239(9) 0.56574(9) 0.47663(9) 0.0286 1.0000 Uani . . . . . .
O12 O 0.87501(9) 0.44434(9) 0.42301(9) 0.0282 1.0000 Uani . . . . . .
C13 C 0.73651(11) 0.39649(12) 0.46853(12) 0.0199 1.0000 Uani . . . . . .
C14 C 0.72304(12) 0.30976(12) 0.39220(12) 0.0218 1.0000 Uani . . . . . .
C15 C 0.64886(12) 0.23644(12) 0.36465(12) 0.0229 1.0000 Uani . . . . . .
C16 C 0.58996(12) 0.25279(12) 0.41805(12) 0.0227 1.0000 Uani . . . . . .
C17 C 0.60520(12) 0.33825(12) 0.49664(12) 0.0207 1.0000 Uani . . . . . .
C18 C 0.67892(11) 0.41282(12) 0.52327(12) 0.0204 1.0000 Uani . . . . . .
O19 O 0.69977(9) 0.49403(8) 0.60479(9) 0.0238 1.0000 Uani . . . . . .
C20 C 0.64755(15) 0.56945(13) 0.59384(15) 0.0319 1.0000 Uani . . . . . .
C21 C 0.6661(2) 0.64233(17) 0.69294(19) 0.0512 1.0000 Uani . . . . . .
H212 H 0.6374 0.6941 0.6874 0.0710 1.0000 Uiso R . . . . .
H213 H 0.7312 0.6631 0.7238 0.0712 1.0000 Uiso R . . . . .
H211 H 0.6393 0.6138 0.7264 0.0709 1.0000 Uiso R . . . . .
H202 H 0.6709 0.5967 0.5570 0.0350 1.0000 Uiso R . . . . .
H201 H 0.5821 0.5426 0.5596 0.0353 1.0000 Uiso R . . . . .
S22 S 0.54017(3) 0.34136(3) 0.57278(3) 0.0242 1.0000 Uani . . . . . .
O23 O 0.47096(9) 0.25523(11) 0.52503(10) 0.0339 1.0000 Uani . . . . . .
O24 O 0.50893(10) 0.43026(11) 0.60394(11) 0.0355 1.0000 Uani . . . . . .
C25 C 0.62763(13) 0.33582(13) 0.67613(13) 0.0267 1.0000 Uani . . . . . .
C26 C 0.67049(12) 0.24905(13) 0.64797(12) 0.0240 1.0000 Uani . . . . . .
C27 C 0.75247(13) 0.25296(14) 0.62685(14) 0.0281 1.0000 Uani . . . . . .
C28 C 0.78714(13) 0.17102(15) 0.59357(15) 0.0306 1.0000 Uani . . . . . .
C29 C 0.74215(14) 0.08425(14) 0.58200(14) 0.0288 1.0000 Uani . . . . . .
C30 C 0.66194(13) 0.08003(13) 0.60596(12) 0.0246 1.0000 Uani . . . . . .
C31 C 0.62615(12) 0.16205(13) 0.63758(12) 0.0241 1.0000 Uani . . . . . .
H311 H 0.5728 0.1599 0.6534 0.0253 1.0000 Uiso R . . . . .
C32 C 0.61773(13) -0.01053(13) 0.60522(13) 0.0274 1.0000 Uani . . . . . .
S33 S 0.69130(3) -0.03879(3) 0.70202(3) 0.0226 1.0000 Uani . . . . . .
O34 O 0.76903(10) -0.07342(9) 0.67682(10) 0.0295 1.0000 Uani . . . . . .
O35 O 0.63182(10) -0.09806(9) 0.72268(10) 0.0331 1.0000 Uani . . . . . .
C36 C 0.73028(12) 0.07508(11) 0.79889(12) 0.0206 1.0000 Uani . . . . . .
C37 C 0.81738(12) 0.13304(11) 0.82652(12) 0.0185 1.0000 Uani . . . . . .
S38 S 0.91586(3) 0.09070(3) 0.80352(3) 0.0234 1.0000 Uani . . . . . .
C39 C 0.97363(11) 0.19158(11) 0.79987(12) 0.0183 1.0000 Uani . . . . . .
C40 C 1.03599(12) 0.18325(11) 0.74894(12) 0.0192 1.0000 Uani . . . . . .
C41 C 1.07327(11) 0.26737(11) 0.74730(12) 0.0186 1.0000 Uani . . . . . .
C42 C 1.04907(11) 0.35403(11) 0.79047(11) 0.0164 1.0000 Uani . . . . . .
C43 C 0.98822(11) 0.36227(11) 0.84148(11) 0.0160 1.0000 Uani . . . . . .
C44 C 0.95525(11) 0.27984(11) 0.84903(11) 0.0170 1.0000 Uani . . . . . .
O45 O 0.90986(8) 0.29120(8) 0.91453(8) 0.0198 1.0000 Uani . . . . . .
C46 C 0.82760(11) 0.22818(11) 0.88556(11) 0.0184 1.0000 Uani . . . . . .
C47 C 0.76073(12) 0.26319(12) 0.92338(12) 0.0208 1.0000 Uani . . . . . .
C48 C 0.67803(12) 0.20338(12) 0.90318(12) 0.0228 1.0000 Uani . . . . . .
C49 C 0.66312(13) 0.10976(12) 0.83809(13) 0.0239 1.0000 Uani . . . . . .
H491 H 0.6079 0.0693 0.8193 0.0238 1.0000 Uiso R . . . . .
C50 C 0.61002(13) 0.24201(13) 0.95435(15) 0.0298 1.0000 Uani . . . . . .
C51 C 0.66156(19) 0.2678(2) 1.06254(18) 0.0521 1.0000 Uani . . . . . .
H513 H 0.6178 0.2884 1.0944 0.0697 1.0000 Uiso R . . . . .
H511 H 0.7146 0.3182 1.0876 0.0700 1.0000 Uiso R . . . . .
H512 H 0.6810 0.2129 1.0716 0.0705 1.0000 Uiso R . . . . .
C52 C 0.5218(2) 0.1692(2) 0.9199(3) 0.0723 1.0000 Uani . . . . . .
H521 H 0.4834 0.1986 0.9546 0.0968 1.0000 Uiso R . . . . .
H522 H 0.5398 0.1169 0.9337 0.0965 1.0000 Uiso R . . . . .
H523 H 0.4911 0.1525 0.8520 0.0966 1.0000 Uiso R . . . . .
C53 C 0.58411(19) 0.33149(19) 0.9400(2) 0.0534 1.0000 Uani . . . . . .
H531 H 0.5426 0.3545 0.9743 0.0735 1.0000 Uiso R . . . . .
H533 H 0.6382 0.3795 0.9634 0.0742 1.0000 Uiso R . . . . .
H532 H 0.5516 0.3145 0.8736 0.0741 1.0000 Uiso R . . . . .
H471 H 0.7725 0.3264 0.9628 0.0201 1.0000 Uiso R . . . . .
O54 O 0.96894(8) 0.44917(8) 0.88319(9) 0.0204 1.0000 Uani . . . . . .
C55 C 0.87556(12) 0.45675(13) 0.88728(14) 0.0254 1.0000 Uani . . . . . .
C56 C 0.85148(18) 0.54406(17) 0.8712(2) 0.0481 1.0000 Uani . . . . . .
H561 H 0.7916 0.5532 0.8767 0.0634 1.0000 Uiso R . . . . .
H562 H 0.8968 0.5974 0.9190 0.0636 1.0000 Uiso R . . . . .
H563 H 0.8513 0.5375 0.8093 0.0640 1.0000 Uiso R . . . . .
H552 H 0.8765 0.4631 0.9511 0.0279 1.0000 Uiso R . . . . .
H551 H 0.8310 0.4014 0.8370 0.0275 1.0000 Uiso R . . . . .
H411 H 1.1164 0.2661 0.7165 0.0192 1.0000 Uiso R . . . . .
C57 C 1.06593(14) 0.08881(12) 0.70076(15) 0.0277 1.0000 Uani . . . . . .
C58 C 1.14097(16) 0.10442(14) 0.65908(18) 0.0374 1.0000 Uani . . . . . .
H582 H 1.1566 0.0448 0.6306 0.0485 1.0000 Uiso R . . . . .
H581 H 1.1958 0.1466 0.7098 0.0484 1.0000 Uiso R . . . . .
H583 H 1.1173 0.1289 0.6103 0.0483 1.0000 Uiso R . . . . .
C59 C 0.98135(16) 0.01802(14) 0.61648(16) 0.0376 1.0000 Uani . . . . . .
H591 H 1.0014 -0.0389 0.5855 0.0518 1.0000 Uiso R . . . . .
H592 H 0.9329 0.0022 0.6373 0.0521 1.0000 Uiso R . . . . .
H593 H 0.9549 0.0432 0.5690 0.0519 1.0000 Uiso R . . . . .
C60 C 1.10958(16) 0.04746(16) 0.77554(19) 0.0413 1.0000 Uani . . . . . .
H601 H 1.1281 -0.0092 0.7441 0.0552 1.0000 Uiso R . . . . .
H603 H 1.1640 0.0899 0.8250 0.0548 1.0000 Uiso R . . . . .
H602 H 1.0654 0.0350 0.8041 0.0546 1.0000 Uiso R . . . . .
H322 H 0.6094 -0.0634 0.5461 0.0324 1.0000 Uiso R . . . . .
H321 H 0.5579 -0.0059 0.6140 0.0324 1.0000 Uiso R . . . . .
H291 H 0.7661 0.0299 0.5604 0.0321 1.0000 Uiso R . . . . .
H281 H 0.8404 0.1736 0.5795 0.0322 1.0000 Uiso R . . . . .
H271 H 0.7831 0.3100 0.6353 0.0307 1.0000 Uiso R . . . . .
H251 H 0.6739 0.3927 0.7048 0.0278 1.0000 Uiso R . . . . .
H252 H 0.5954 0.3334 0.7189 0.0282 1.0000 Uiso R . . . . .
H161 H 0.5395 0.2054 0.4014 0.0254 1.0000 Uiso R . . . . .
C61 C 0.63291(13) 0.14074(13) 0.28049(13) 0.0276 1.0000 Uani . . . . . .
C62 C 0.6215(2) 0.06011(15) 0.31373(17) 0.0472 1.0000 Uani . . . . . .
H623 H 0.6131 0.0016 0.2611 0.0662 1.0000 Uiso R . . . . .
H621 H 0.6774 0.0651 0.3651 0.0657 1.0000 Uiso R . . . . .
H622 H 0.5674 0.0618 0.3337 0.0662 1.0000 Uiso R . . . . .
C63 C 0.54328(15) 0.13186(17) 0.19760(15) 0.0399 1.0000 Uani . . . . . .
H632 H 0.5349 0.0729 0.1456 0.0529 1.0000 Uiso R . . . . .
H631 H 0.5498 0.1824 0.1786 0.0528 1.0000 Uiso R . . . . .
H633 H 0.4918 0.1347 0.2200 0.0526 1.0000 Uiso R . . . . .
C64 C 0.71446(16) 0.13265(16) 0.24329(17) 0.0426 1.0000 Uani . . . . . .
H641 H 0.7022 0.0727 0.1917 0.0564 1.0000 Uiso R . . . . .
H643 H 0.7712 0.1388 0.2936 0.0568 1.0000 Uiso R . . . . .
H642 H 0.7213 0.1829 0.2218 0.0567 1.0000 Uiso R . . . . .
H141 H 0.7651 0.3013 0.3583 0.0245 1.0000 Uiso R . . . . .
C65 C 0.91443(12) 0.62543(11) 0.66405(12) 0.0205 1.0000 Uani . . . . . .
C66 C 0.97915(12) 0.66898(11) 0.75764(12) 0.0202 1.0000 Uani . . . . . .
C67 C 1.03441(11) 0.61191(11) 0.79397(12) 0.0194 1.0000 Uani . . . . . .
H671 H 1.0767 0.6381 0.8561 0.0202 1.0000 Uiso R . . . . .
C68 C 0.99140(13) 0.77501(12) 0.81994(13) 0.0270 1.0000 Uani . . . . . .
C69 C 0.9671(2) 0.78593(17) 0.90899(17) 0.0558 1.0000 Uani . . . . . .
H691 H 0.9812 0.8513 0.9476 0.0757 1.0000 Uiso R . . . . .
H693 H 1.0059 0.7539 0.9416 0.0758 1.0000 Uiso R . . . . .
H692 H 0.9020 0.7606 0.8913 0.0764 1.0000 Uiso R . . . . .
C70 C 0.92730(18) 0.82573(14) 0.76613(16) 0.0405 1.0000 Uani . . . . . .
H702 H 0.9389 0.8918 0.8084 0.0538 1.0000 Uiso R . . . . .
H701 H 0.9437 0.8209 0.7120 0.0537 1.0000 Uiso R . . . . .
H703 H 0.8629 0.7968 0.7466 0.0541 1.0000 Uiso R . . . . .
C71 C 1.09335(19) 0.82191(17) 0.8503(3) 0.0721 1.0000 Uani . . . . . .
H711 H 1.1020 0.8879 0.8891 0.0956 1.0000 Uiso R . . . . .
H713 H 1.1326 0.7928 0.8884 0.0959 1.0000 Uiso R . . . . .
H712 H 1.1082 0.8132 0.7947 0.0958 1.0000 Uiso R . . . . .
H651 H 0.8755 0.6607 0.6385 0.0208 1.0000 Uiso R . . . . .
O72 O 0.35454(19) 0.13671(14) 0.60591(17) 0.0698 1.0000 Uani . . . . . .
N73 N 0.34646(17) 0.21887(15) 0.62895(16) 0.0494 1.0000 Uani . . . . . .
O74 O 0.3985(2) 0.28266(19) 0.70251(17) 0.0956 1.0000 Uani . . . . . .
C75 C 0.2729(2) 0.2443(2) 0.5615(3) 0.0644 1.0000 Uani . . . . . .
H751 H 0.2396 0.2837 0.5976 0.0851 1.0000 Uiso R . . . . .
H752 H 0.2325 0.1867 0.5113 0.0856 1.0000 Uiso R . . . . .
H753 H 0.3038 0.2789 0.5363 0.0856 1.0000 Uiso R . . . . .
O76 O 0.7611(3) 0.6797(3) 1.0254(3) 0.1357 1.0000 Uani . . . . . .
N77 N 0.7083(2) 0.6890(2) 1.0675(2) 0.0801 1.0000 Uani . . . . . .
O78 O 0.6896(3) 0.7639(2) 1.1057(3) 0.1279 1.0000 Uani . . . . . .
C79 C 0.6620(3) 0.6045(3) 1.0731(3) 0.0871 1.0000 Uani . . . . . .
H793 H 0.6520 0.6278 1.1332 0.1269 1.0000 Uiso R . . . . .
H792 H 0.7017 0.5600 1.0710 0.1264 1.0000 Uiso R . . . . .
H791 H 0.6037 0.5781 1.0202 0.1259 1.0000 Uiso R . . . . .
O80 O 0.4940(3) 0.4996(3) 0.8499(3) 0.1671 1.0000 Uani . . . . . .
N81 N 0.47430(18) 0.55481(19) 0.81265(17) 0.0616 1.0000 Uani . . . . . .
O82 O 0.5215(2) 0.6306(2) 0.8419(2) 0.1021 1.0000 Uani . . . . . .
C83 C 0.3848(2) 0.5246(2) 0.7329(2) 0.0634 1.0000 Uani . . . . . .
H831 H 0.3788 0.5777 0.7148 0.0936 1.0000 Uiso R . . . . .
H832 H 0.3350 0.5107 0.7537 0.0940 1.0000 Uiso R . . . . .
H833 H 0.3895 0.4711 0.6818 0.0940 1.0000 Uiso R . . . . .
O84 O 0.6976(3) 0.0006(3) 0.9939(2) 0.1254 1.0000 Uani . . . . . .
N85 N 0.7357(3) -0.0552(3) 0.9593(2) 0.0910 1.0000 Uani . . . . . .
O86 O 0.8084(3) -0.0338(3) 0.9431(3) 0.1360 1.0000 Uani . . . . . .
C87 C 0.7011(3) -0.1582(3) 0.9235(3) 0.0790 1.0000 Uani . . . . . .
H871 H 0.7535 -0.1853 0.9496 0.1181 1.0000 Uiso R . . . . .
H872 H 0.6530 -0.1638 0.9478 0.1186 1.0000 Uiso R . . . . .
H873 H 0.6769 -0.1812 0.8547 0.1179 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'
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'
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'
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 . 117.04(8) yes
O2 . S1 . C4 . 108.45(7) yes
O3 . S1 . C4 . 106.53(7) yes
O2 . S1 . C42 . 107.13(7) yes
O3 . S1 . C42 . 108.17(7) yes
C4 . S1 . C42 . 109.36(7) yes
S1 . C4 . C5 . 122.54(12) yes
S1 . C4 . C67 . 116.02(12) yes
C5 . C4 . C67 . 121.27(14) yes
C4 . C5 . O6 . 121.99(14) yes
C4 . C5 . C9 . 116.58(14) yes
O6 . C5 . C9 . 121.16(14) yes
C5 . O6 . C7 . 116.85(12) yes
O6 . C7 . C8 . 106.33(15) yes
O6 . C7 . H72 . 109.7 no
C8 . C7 . H72 . 111.0 no
O6 . C7 . H71 . 109.0 no
C8 . C7 . H71 . 110.5 no
H72 . C7 . H71 . 110.3 no
C7 . C8 . H81 . 108.9 no
C7 . C8 . H82 . 110.1 no
H81 . C8 . H82 . 109.1 no
C7 . C8 . H83 . 108.9 no
H81 . C8 . H83 . 109.4 no
H82 . C8 . H83 . 110.4 no
C5 . C9 . S10 . 122.24(13) yes
C5 . C9 . C65 . 121.73(15) yes
S10 . C9 . C65 . 115.85(12) yes
C9 . S10 . O11 . 106.59(8) yes
C9 . S10 . O12 . 109.06(8) yes
O11 . S10 . O12 . 117.83(8) yes
C9 . S10 . C13 . 108.85(8) yes
O11 . S10 . C13 . 107.39(8) yes
O12 . S10 . C13 . 106.88(8) yes
S10 . C13 . C14 . 116.21(13) yes
S10 . C13 . C18 . 121.89(13) yes
C14 . C13 . C18 . 121.77(15) yes
C13 . C14 . C15 . 121.38(16) yes
C13 . C14 . H141 . 118.8 no
C15 . C14 . H141 . 119.8 no
C14 . C15 . C16 . 117.18(16) yes
C14 . C15 . C61 . 121.96(16) yes
C16 . C15 . C61 . 120.86(15) yes
C15 . C16 . C17 . 121.60(15) yes
C15 . C16 . H161 . 119.4 no
C17 . C16 . H161 . 118.9 no
C16 . C17 . C18 . 121.19(15) yes
C16 . C17 . S22 . 116.86(13) yes
C18 . C17 . S22 . 121.16(13) yes
C17 . C18 . C13 . 116.83(15) yes
C17 . C18 . O19 . 121.94(15) yes
C13 . C18 . O19 . 120.89(15) yes
C18 . O19 . C20 . 115.84(13) yes
O19 . C20 . C21 . 107.18(17) yes
O19 . C20 . H202 . 108.1 no
C21 . C20 . H202 . 110.5 no
O19 . C20 . H201 . 109.4 no
C21 . C20 . H201 . 112.2 no
H202 . C20 . H201 . 109.4 no
C20 . C21 . H212 . 108.6 no
C20 . C21 . H213 . 108.0 no
H212 . C21 . H213 . 109.5 no
C20 . C21 . H211 . 108.3 no
H212 . C21 . H211 . 110.1 no
H213 . C21 . H211 . 112.2 no
C17 . S22 . O23 . 107.11(8) yes
C17 . S22 . O24 . 111.66(8) yes
O23 . S22 . O24 . 118.13(9) yes
C17 . S22 . C25 . 102.02(8) yes
O23 . S22 . C25 . 108.87(9) yes
O24 . S22 . C25 . 107.83(9) yes
S22 . C25 . C26 . 111.15(13) yes
S22 . C25 . H251 . 107.0 no
C26 . C25 . H251 . 111.3 no
S22 . C25 . H252 . 105.9 no
C26 . C25 . H252 . 110.2 no
H251 . C25 . H252 . 111.2 no
C25 . C26 . C27 . 120.67(16) yes
C25 . C26 . C31 . 120.24(16) yes
C27 . C26 . C31 . 119.01(17) yes
C26 . C27 . C28 . 120.14(17) yes
C26 . C27 . H271 . 119.7 no
C28 . C27 . H271 . 120.2 no
C27 . C28 . C29 . 120.74(17) yes
C27 . C28 . H281 . 120.1 no
C29 . C28 . H281 . 119.2 no
C28 . C29 . C30 . 119.59(18) yes
C28 . C29 . H291 . 120.3 no
C30 . C29 . H291 . 120.0 no
C29 . C30 . C31 . 119.57(17) yes
C29 . C30 . C32 . 121.04(17) yes
C31 . C30 . C32 . 119.23(16) yes
C26 . C31 . C30 . 120.89(17) yes
C26 . C31 . H311 . 118.9 no
C30 . C31 . H311 . 120.2 no
C30 . C32 . S33 . 111.37(12) yes
C30 . C32 . H322 . 110.8 no
S33 . C32 . H322 . 106.6 no
C30 . C32 . H321 . 112.0 no
S33 . C32 . H321 . 106.4 no
H322 . C32 . H321 . 109.5 no
C32 . S33 . O34 . 108.08(9) yes
C32 . S33 . O35 . 107.72(9) yes
O34 . S33 . O35 . 118.85(8) yes
C32 . S33 . C36 . 101.36(8) yes
O34 . S33 . C36 . 110.31(8) yes
O35 . S33 . C36 . 109.07(8) yes
S33 . C36 . C37 . 123.43(13) yes
S33 . C36 . C49 . 115.11(13) yes
C37 . C36 . C49 . 120.90(15) yes
C36 . C37 . S38 . 124.45(12) yes
C36 . C37 . C46 . 116.20(15) yes
S38 . C37 . C46 . 118.89(13) yes
C37 . S38 . C39 . 100.48(8) yes
S38 . C39 . C40 . 121.46(12) yes
S38 . C39 . C44 . 117.44(12) yes
C40 . C39 . C44 . 121.10(14) yes
C39 . C40 . C41 . 115.95(14) yes
C39 . C40 . C57 . 123.44(14) yes
C41 . C40 . C57 . 120.57(14) yes
C40 . C41 . C42 . 122.53(15) yes
C40 . C41 . H411 . 119.3 no
C42 . C41 . H411 . 118.2 no
S1 . C42 . C41 . 117.52(12) yes
S1 . C42 . C43 . 120.57(12) yes
C41 . C42 . C43 . 121.41(14) yes
C42 . C43 . C44 . 116.61(14) yes
C42 . C43 . O54 . 118.32(14) yes
C44 . C43 . O54 . 125.00(14) yes
C43 . C44 . C39 . 121.99(14) yes
C43 . C44 . O45 . 116.60(14) yes
C39 . C44 . O45 . 121.19(14) yes
C44 . O45 . C46 . 117.91(12) yes
C37 . C46 . O45 . 120.43(14) yes
C37 . C46 . C47 . 122.76(15) yes
O45 . C46 . C47 . 116.66(14) yes
C46 . C47 . C48 . 120.73(15) yes
C46 . C47 . H471 . 118.3 no
C48 . C47 . H471 . 121.0 no
C47 . C48 . C49 . 117.29(16) yes
C47 . C48 . C50 . 119.41(15) yes
C49 . C48 . C50 . 123.28(15) yes
C36 . C49 . C48 . 121.62(16) yes
C36 . C49 . H491 . 118.2 no
C48 . C49 . H491 . 120.2 no
C48 . C50 . C51 . 107.11(16) yes
C48 . C50 . C52 . 112.30(16) yes
C51 . C50 . C52 . 108.4(2) yes
C48 . C50 . C53 . 110.12(17) yes
C51 . C50 . C53 . 108.8(2) yes
C52 . C50 . C53 . 110.0(2) yes
C50 . C51 . H513 . 107.4 no
C50 . C51 . H511 . 110.2 no
H513 . C51 . H511 . 109.8 no
C50 . C51 . H512 . 109.2 no
H513 . C51 . H512 . 109.5 no
H511 . C51 . H512 . 110.7 no
C50 . C52 . H521 . 107.0 no
C50 . C52 . H522 . 107.8 no
H521 . C52 . H522 . 110.9 no
C50 . C52 . H523 . 107.6 no
H521 . C52 . H523 . 110.8 no
H522 . C52 . H523 . 112.4 no
C50 . C53 . H531 . 107.8 no
C50 . C53 . H533 . 111.8 no
H531 . C53 . H533 . 109.7 no
C50 . C53 . H532 . 108.0 no
H531 . C53 . H532 . 108.8 no
H533 . C53 . H532 . 110.7 no
C43 . O54 . C55 . 119.28(12) yes
O54 . C55 . C56 . 107.09(15) yes
O54 . C55 . H552 . 109.4 no
C56 . C55 . H552 . 109.7 no
O54 . C55 . H551 . 109.5 no
C56 . C55 . H551 . 109.9 no
H552 . C55 . H551 . 111.2 no
C55 . C56 . H561 . 109.5 no
C55 . C56 . H562 . 109.4 no
H561 . C56 . H562 . 108.2 no
C55 . C56 . H563 . 109.2 no
H561 . C56 . H563 . 111.3 no
H562 . C56 . H563 . 109.3 no
C40 . C57 . C58 . 111.12(14) yes
C40 . C57 . C59 . 110.26(15) yes
C58 . C57 . C59 . 107.18(17) yes
C40 . C57 . C60 . 110.13(16) yes
C58 . C57 . C60 . 106.98(17) yes
C59 . C57 . C60 . 111.10(17) yes
C57 . C58 . H582 . 107.6 no
C57 . C58 . H581 . 109.8 no
H582 . C58 . H581 . 109.2 no
C57 . C58 . H583 . 111.1 no
H582 . C58 . H583 . 108.6 no
H581 . C58 . H583 . 110.5 no
C57 . C59 . H591 . 109.4 no
C57 . C59 . H592 . 112.1 no
H591 . C59 . H592 . 108.8 no
C57 . C59 . H593 . 111.2 no
H591 . C59 . H593 . 107.3 no
H592 . C59 . H593 . 107.9 no
C57 . C60 . H601 . 107.9 no
C57 . C60 . H603 . 110.4 no
H601 . C60 . H603 . 107.8 no
C57 . C60 . H602 . 111.2 no
H601 . C60 . H602 . 110.4 no
H603 . C60 . H602 . 109.1 no
C15 . C61 . C62 . 109.25(16) yes
C15 . C61 . C63 . 108.65(16) yes
C62 . C61 . C63 . 109.60(18) yes
C15 . C61 . C64 . 111.81(15) yes
C62 . C61 . C64 . 109.26(19) yes
C63 . C61 . C64 . 108.24(17) yes
C61 . C62 . H623 . 108.0 no
C61 . C62 . H621 . 109.9 no
H623 . C62 . H621 . 107.7 no
C61 . C62 . H622 . 110.3 no
H623 . C62 . H622 . 110.0 no
H621 . C62 . H622 . 110.9 no
C61 . C63 . H632 . 107.7 no
C61 . C63 . H631 . 109.4 no
H632 . C63 . H631 . 110.3 no
C61 . C63 . H633 . 108.5 no
H632 . C63 . H633 . 111.4 no
H631 . C63 . H633 . 109.4 no
C61 . C64 . H641 . 109.3 no
C61 . C64 . H643 . 110.0 no
H641 . C64 . H643 . 109.4 no
C61 . C64 . H642 . 109.4 no
H641 . C64 . H642 . 110.2 no
H643 . C64 . H642 . 108.5 no
C9 . C65 . C66 . 121.63(15) yes
C9 . C65 . H651 . 119.2 no
C66 . C65 . H651 . 119.2 no
C65 . C66 . C67 . 117.00(15) yes
C65 . C66 . C68 . 122.67(15) yes
C67 . C66 . C68 . 120.33(15) yes
C66 . C67 . C4 . 121.78(15) yes
C66 . C67 . H671 . 119.2 no
C4 . C67 . H671 . 119.0 no
C66 . C68 . C69 . 109.41(16) yes
C66 . C68 . C70 . 112.36(15) yes
C69 . C68 . C70 . 107.54(18) yes
C66 . C68 . C71 . 108.60(17) yes
C69 . C68 . C71 . 110.1(2) yes
C70 . C68 . C71 . 108.77(19) yes
C68 . C69 . H691 . 106.3 no
C68 . C69 . H693 . 107.5 no
H691 . C69 . H693 . 110.0 no
C68 . C69 . H692 . 111.1 no
H691 . C69 . H692 . 110.9 no
H693 . C69 . H692 . 110.8 no
C68 . C70 . H702 . 108.4 no
C68 . C70 . H701 . 107.7 no
H702 . C70 . H701 . 108.8 no
C68 . C70 . H703 . 109.5 no
H702 . C70 . H703 . 111.0 no
H701 . C70 . H703 . 111.3 no
C68 . C71 . H711 . 109.5 no
C68 . C71 . H713 . 107.9 no
H711 . C71 . H713 . 108.6 no
C68 . C71 . H712 . 109.4 no
H711 . C71 . H712 . 110.7 no
H713 . C71 . H712 . 110.7 no
O72 . N73 . O74 . 123.8(3) yes
O72 . N73 . C75 . 118.3(3) yes
O74 . N73 . C75 . 117.8(3) yes
N73 . C75 . H751 . 107.4 no
N73 . C75 . H752 . 108.3 no
H751 . C75 . H752 . 112.0 no
N73 . C75 . H753 . 106.9 no
H751 . C75 . H753 . 110.5 no
H752 . C75 . H753 . 111.4 no
O76 . N77 . O78 . 122.6(5) yes
O76 . N77 . C79 . 119.7(4) yes
O78 . N77 . C79 . 117.7(4) yes
N77 . C79 . H793 . 105.5 no
N77 . C79 . H792 . 108.9 no
H793 . C79 . H792 . 111.6 no
N77 . C79 . H791 . 109.0 no
H793 . C79 . H791 . 110.9 no
H792 . C79 . H791 . 110.6 no
O80 . N81 . O82 . 122.6(3) yes
O80 . N81 . C83 . 115.1(3) yes
O82 . N81 . C83 . 122.2(3) yes
N81 . C83 . H831 . 103.9 no
N81 . C83 . H832 . 110.1 no
H831 . C83 . H832 . 112.2 no
N81 . C83 . H833 . 107.8 no
H831 . C83 . H833 . 110.2 no
H832 . C83 . H833 . 112.3 no
O84 . N85 . O86 . 122.4(5) yes
O84 . N85 . C87 . 122.8(5) yes
O86 . N85 . C87 . 114.6(4) yes
N85 . C87 . H871 . 106.9 no
N85 . C87 . H872 . 105.5 no
H871 . C87 . H872 . 111.6 no
N85 . C87 . H873 . 106.2 no
H871 . C87 . H873 . 114.6 no
H872 . C87 . H873 . 111.4 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 . 1.4405(12) yes
S1 . O3 . 1.4417(12) yes
S1 . C4 . 1.7827(16) yes
S1 . C42 . 1.7646(15) yes
C4 . C5 . 1.403(2) yes
C4 . C67 . 1.390(2) yes
C5 . O6 . 1.3668(19) yes
C5 . C9 . 1.399(2) yes
O6 . C7 . 1.465(2) yes
C7 . C8 . 1.498(3) yes
C7 . H72 . 0.964 no
C7 . H71 . 0.959 no
C8 . H81 . 0.935 no
C8 . H82 . 0.945 no
C8 . H83 . 0.946 no
C9 . S10 . 1.7791(17) yes
C9 . C65 . 1.390(2) yes
S10 . O11 . 1.4423(13) yes
S10 . O12 . 1.4391(14) yes
S10 . C13 . 1.7754(16) yes
C13 . C14 . 1.392(2) yes
C13 . C18 . 1.392(2) yes
C14 . C15 . 1.392(2) yes
C14 . H141 . 0.946 no
C15 . C16 . 1.393(2) yes
C15 . C61 . 1.533(2) yes
C16 . C17 . 1.393(2) yes
C16 . H161 . 0.931 no
C17 . C18 . 1.404(2) yes
C17 . S22 . 1.7801(17) yes
C18 . O19 . 1.368(2) yes
O19 . C20 . 1.470(2) yes
C20 . C21 . 1.494(3) yes
C20 . H202 . 0.968 no
C20 . H201 . 0.957 no
C21 . H212 . 0.946 no
C21 . H213 . 0.937 no
C21 . H211 . 0.962 no
S22 . O23 . 1.4371(14) yes
S22 . O24 . 1.4370(15) yes
S22 . C25 . 1.7956(19) yes
C25 . C26 . 1.500(2) yes
C25 . H251 . 0.956 no
C25 . H252 . 0.966 no
C26 . C27 . 1.397(3) yes
C26 . C31 . 1.394(2) yes
C27 . C28 . 1.381(3) yes
C27 . H271 . 0.913 no
C28 . C29 . 1.388(3) yes
C28 . H281 . 0.911 no
C29 . C30 . 1.396(3) yes
C29 . H291 . 0.923 no
C30 . C31 . 1.388(3) yes
C30 . C32 . 1.507(2) yes
C31 . H311 . 0.927 no
C32 . S33 . 1.8066(19) yes
C32 . H322 . 0.961 no
C32 . H321 . 0.968 no
S33 . O34 . 1.4361(14) yes
S33 . O35 . 1.4399(13) yes
S33 . C36 . 1.7767(16) yes
C36 . C37 . 1.406(2) yes
C36 . C49 . 1.394(2) yes
C37 . S38 . 1.7585(17) yes
C37 . C46 . 1.391(2) yes
S38 . C39 . 1.7689(16) yes
C39 . C40 . 1.414(2) yes
C39 . C44 . 1.393(2) yes
C40 . C41 . 1.395(2) yes
C40 . C57 . 1.545(2) yes
C41 . C42 . 1.389(2) yes
C41 . H411 . 0.932 no
C42 . C43 . 1.395(2) yes
C43 . C44 . 1.395(2) yes
C43 . O54 . 1.3538(18) yes
C44 . O45 . 1.3888(19) yes
O45 . C46 . 1.3824(19) yes
C46 . C47 . 1.379(2) yes
C47 . C48 . 1.396(2) yes
C47 . H471 . 0.916 no
C48 . C49 . 1.391(2) yes
C48 . C50 . 1.529(2) yes
C49 . H491 . 0.915 no
C50 . C51 . 1.537(3) yes
C50 . C52 . 1.516(3) yes
C50 . C53 . 1.523(3) yes
C51 . H513 . 0.961 no
C51 . H511 . 0.959 no
C51 . H512 . 0.952 no
C52 . H521 . 0.950 no
C52 . H522 . 0.937 no
C52 . H523 . 0.960 no
C53 . H531 . 0.961 no
C53 . H533 . 0.952 no
C53 . H532 . 0.942 no
O54 . C55 . 1.456(2) yes
C55 . C56 . 1.495(3) yes
C55 . H552 . 0.979 no
C55 . H551 . 0.965 no
C56 . H561 . 0.957 no
C56 . H562 . 0.942 no
C56 . H563 . 0.952 no
C57 . C58 . 1.539(3) yes
C57 . C59 . 1.536(3) yes
C57 . C60 . 1.533(3) yes
C58 . H582 . 0.945 no
C58 . H581 . 0.955 no
C58 . H583 . 0.959 no
C59 . H591 . 0.955 no
C59 . H592 . 0.953 no
C59 . H593 . 0.957 no
C60 . H601 . 0.943 no
C60 . H603 . 0.947 no
C60 . H602 . 0.969 no
C61 . C62 . 1.531(3) yes
C61 . C63 . 1.531(3) yes
C61 . C64 . 1.529(3) yes
C62 . H623 . 0.950 no
C62 . H621 . 0.955 no
C62 . H622 . 0.972 no
C63 . H632 . 0.949 no
C63 . H631 . 0.940 no
C63 . H633 . 0.956 no
C64 . H641 . 0.947 no
C64 . H643 . 0.949 no
C64 . H642 . 0.962 no
C65 . C66 . 1.388(2) yes
C65 . H651 . 0.923 no
C66 . C67 . 1.396(2) yes
C66 . C68 . 1.535(2) yes
C67 . H671 . 0.917 no
C68 . C69 . 1.528(3) yes
C68 . C70 . 1.526(3) yes
C68 . C71 . 1.527(3) yes
C69 . H691 . 0.938 no
C69 . H693 . 0.940 no
C69 . H692 . 0.959 no
C70 . H702 . 0.963 no
C70 . H701 . 0.949 no
C70 . H703 . 0.961 no
C71 . H711 . 0.953 no
C71 . H713 . 0.959 no
C71 . H712 . 0.946 no
O72 . N73 . 1.205(3) yes
N73 . O74 . 1.211(3) yes
N73 . C75 . 1.468(4) yes
C75 . H751 . 0.958 no
C75 . H752 . 0.961 no
C75 . H753 . 0.955 no
O76 . N77 . 1.183(4) yes
N77 . O78 . 1.188(4) yes
N77 . C79 . 1.488(5) yes
C79 . H793 . 0.956 no
C79 . H792 . 0.935 no
C79 . H791 . 0.953 no
O80 . N81 . 1.198(4) yes
N81 . O82 . 1.183(4) yes
N81 . C83 . 1.454(4) yes
C83 . H831 . 0.957 no
C83 . H832 . 0.962 no
C83 . H833 . 0.950 no
O84 . N85 . 1.135(4) yes
N85 . O86 . 1.267(5) yes
N85 . C87 . 1.476(5) yes
C87 . H871 . 0.968 no
C87 . H872 . 0.944 no
C87 . H873 . 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
C7 . H72 . O2 . 140 0.96 2.32 3.122(3) yes
C7 . H71 . O12 . 136 0.96 2.30 3.060(3) yes
C20 . H202 . O11 . 136 0.97 2.40 3.170(3) yes
C47 . H471 . O3 2_767 161 0.92 2.51 3.387(3) yes
C32 . H322 . O72 2_656 151 0.96 2.52 3.390(3) yes
C63 . H633 . O35 2_656 164 0.96 2.46 3.386(3) yes
C69 . H693 . O45 2_767 157 0.94 2.60 3.481(3) yes
C79 . H792 . O3 2_767 163 0.94 2.55 3.455(3) yes
C79 . H791 . O80 . 158 0.95 2.49 3.390(3) yes
C83 . H833 . O24 . 135 0.95 2.49 3.237(3) yes
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-1 1 1 x .
0 -1 2 x .
-1 0 2 x .
-2 0 1 x .
-1 -1 2 x .
1 0 1 x .
