#------------------------------------------------------------------------------
#$Date: 2019-11-28 17:14:31 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244167 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/84/7238422.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_7238422
loop_
_publ_author_name
'Evans, Nicholas H.'
'Allinson, Emma S. H.'
'Lankshear, Michael D.'
'Ng, Ka-Yuen'
'Cowley, Andrew R.'
'Serpell, Christopher J.'
'Santos, Sérgio M.'
'Costa, Paulo J.'
'Félix, Vítor'
'Beer, Paul D.'
_publ_section_title
;
 Anion templated assembly of [2]catenanes capable of chloride anion
 recognition in aqueous solvent media
;
_journal_issue                   6
_journal_name_full               'RSC Advances'
_journal_page_first              995
_journal_paper_doi               10.1039/c1ra00394a
_journal_volume                  1
_journal_year                    2011
_chemical_formula_moiety
;
3(C32 H38 N3 O8), H O4 S, O4 S, 8(H2 O)
;
_chemical_formula_sum            'C96 H131 N9 O40 S2'
_chemical_formula_weight         2115.17
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   19.6106(4)
_cell_length_b                   19.6106(4)
_cell_length_c                   31.5616(8)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     10511.7(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 1997--2009)'
_computing_data_collection       'CrystalClear (Rigaku, 1997--2009)'
_computing_data_reduction        'CrystalClear (Rigaku, 1997--2009)'
_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    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  'Si(1 1 1) double-crystal monochromator'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.135
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            132460
_diffrn_reflns_theta_full        31.649
_diffrn_reflns_theta_max         32.968
_diffrn_reflns_theta_min         1.199
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 1997--2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4473.777
_exptl_crystal_size_max          0.061
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.021
_refine_diff_density_max         2.23
_refine_diff_density_min         -1.14
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9790
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         3407
_refine_ls_number_restraints     998
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.1447
_refine_ls_shift/su_max          0.0096631
_refine_ls_shift/su_mean         0.0002102
_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:
159. 262. 152. 57.9 12.0
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3538
_refine_ls_wR_factor_gt          0.3511
_refine_ls_wR_factor_ref         0.3538
_reflns_limit_h_max              0
_reflns_limit_h_min              -25
_reflns_limit_k_max              29
_reflns_limit_k_min              0
_reflns_limit_l_max              47
_reflns_limit_l_min              0
_reflns_number_gt                3244
_reflns_number_total             12709
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.71
_oxford_diffrn_Wilson_scale      51.42
_oxford_refine_ls_r_factor_ref   0.1488
_oxford_refine_ls_scale          0.1836(4)
_oxford_reflns_number_all        3407
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c1ra00394a.txt
_cod_data_source_block           SULPHATECATENANE
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P -3 c 1 '
_cod_database_code               7238422
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-y,x-y,z
y,-x+y,-z
-x+y,-x,z
x-y,x,-z
-x+y,y,z+1/2
x-y,-y,-z+1/2
x,x-y,z+1/2
-x,-x+y,-z+1/2
-y,-x,z+1/2
y,x,-z+1/2
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_disorder_assembly
_atom_site_disorder_group
C1 C 0.2217(6) 0.4714(6) 0.4011(2) 0.0633 1.0000 Uani . . . .
N2 N 0.2500(4) 0.4316(4) 0.37161(19) 0.0469 1.0000 Uani . . . .
C3 C 0.2610(4) 0.3737(5) 0.3848(2) 0.0510 1.0000 Uani . . . .
C4 C 0.2867(4) 0.3357(4) 0.3585(2) 0.0406 1.0000 Uani . . . .
C5 C 0.3008(4) 0.3595(4) 0.3161(2) 0.0377 1.0000 Uani . . . .
C6 C 0.2912(4) 0.4221(4) 0.3035(2) 0.0374 1.0000 Uani . . . .
C7 C 0.2652(4) 0.4572(4) 0.3318(3) 0.0465 1.0000 Uani . . . .
C8 C 0.2953(5) 0.2698(5) 0.3761(3) 0.0517 1.0000 Uani . . . .
O9 O 0.2641(4) 0.2412(4) 0.41026(19) 0.0814 1.0000 Uani . . . .
N10 N 0.3366(4) 0.2457(4) 0.35363(18) 0.0472 1.0000 Uani . . . .
C11 C 0.3444(6) 0.1777(5) 0.3649(3) 0.0619 1.0000 Uani . . . .
C12 C 0.3524(5) 0.1402(5) 0.3257(3) 0.0539 1.0000 Uani . . . .
O13 O 0.2837(3) 0.1172(3) 0.30007(18) 0.0601 1.0000 Uani . . . .
C14 C 0.2887(5) 0.1060(4) 0.2578(3) 0.0505 1.0000 Uani . . . .
C15 C 0.2296(5) 0.1046(5) 0.2330(3) 0.0591 1.0000 Uani . . . .
C16 C 0.2286(6) 0.0927(5) 0.1897(3) 0.0633 1.0000 Uani . . . .
C17 C 0.2857(5) 0.0806(5) 0.1708(3) 0.0614 1.0000 Uani . . . .
C18 C 0.3440(5) 0.0820(4) 0.1958(3) 0.0513 1.0000 Uani . . . .
C19 C 0.3454(5) 0.0941(4) 0.2388(2) 0.0489 1.0000 Uani . . . .
O20 O 0.2910(4) 0.0693(4) 0.12838(19) 0.0742 1.0000 Uani . . . .
C21 C 0.2281(7) 0.0597(7) 0.1012(3) 0.0929 1.0000 Uani . . . .
C22 C 0.2465(8) 0.0445(7) 0.0560(3) 0.1090 1.0000 Uani . U . .
O23 O 0.3082(5) 0.1142(4) 0.0405(2) 0.0954 1.0000 Uani . U . .
C24 C 0.3391(9) 0.1003(8) 0.0037(3) 0.1208 1.0000 Uani . U . .
C25 C 0.3958(8) 0.1786(8) -0.0199(3) 0.0980 1.0000 Uani . U . .
C26 C 0.3893(7) 0.2426(7) -0.0170(3) 0.0935 1.0000 Uani . U . .
C27 C 0.4356(9) 0.3165(8) -0.0415(4) 0.1259 1.0000 Uani . U . .
O28 O 0.4752(6) 0.3846(5) -0.0126(2) 0.1195 1.0000 Uani . U . .
C29 C 0.5410(7) 0.3921(9) 0.0049(4) 0.1165 1.0000 Uani . . . .
C30 C 0.5626(8) 0.4484(9) 0.0418(4) 0.1302 1.0000 Uani . . . .
O31 O 0.5127(5) 0.4115(4) 0.07392(18) 0.0863 1.0000 Uani . . . .
C32 C 0.5075(5) 0.4567(5) 0.1062(2) 0.0535 1.0000 Uani . . . .
C33 C 0.4660(6) 0.4938(6) 0.1026(2) 0.0716 1.0000 Uani . . . .
C34 C 0.4600(5) 0.5363(5) 0.1344(2) 0.0566 1.0000 Uani . . . .
C35 C 0.4925(4) 0.5380(4) 0.1741(2) 0.0394 1.0000 Uani . . . .
C36 C 0.5338(4) 0.4981(4) 0.1781(2) 0.0424 1.0000 Uani . . . .
C37 C 0.5422(4) 0.4583(4) 0.1445(2) 0.0479 1.0000 Uani . . . .
O38 O 0.4902(3) 0.5774(3) 0.20889(14) 0.0420 1.0000 Uani . . . .
C39 C 0.4464(4) 0.6169(4) 0.2068(2) 0.0423 1.0000 Uani . . . .
C40 C 0.3573(4) 0.5615(4) 0.2097(2) 0.0424 1.0000 Uani . . . .
N41 N 0.3352(3) 0.5252(3) 0.25133(17) 0.0365 1.0000 Uani . . . .
C42 C 0.3093(4) 0.4491(4) 0.2581(2) 0.0357 1.0000 Uani . . . .
O43 O 0.3013(3) 0.4017(3) 0.22954(15) 0.0450 1.0000 Uani . . . .
S101 S 0.3333 0.6667 0.32669(10) 0.0483 1.0000 Uani S T . .
O102 O 0.3333 0.6667 0.3709(4) 0.1042 1.0000 Uani S T . .
O103 O 0.3915(3) 0.6465(3) 0.30935(18) 0.0588 1.0000 Uani . . . .
S104 S 0.3333 0.6667 0.09335(9) 0.0572 1.0000 Uani DS TU . .
O105 O 0.3333 0.6667 0.14055(9) 0.0579 0.2222 Uani DS TU . -1
O106 O 0.3884(4) 0.74705(11) 0.07683(10) 0.0612 0.2222 Uani D U . -1
O107 O 0.2712(9) 0.5824(4) 0.0978(10) 0.0592 0.1111 Uani D U . -2
O108 O 0.3022(12) 0.7191(12) 0.1061(12) 0.0580 0.1111 Uani D U . -2
O109 O 0.3634(11) 0.684(2) 0.0490(3) 0.0574 0.1111 Uani D U . -2
O110 O 0.4035(9) 0.6829(17) 0.1235(6) 0.0583 0.1111 Uani D U . -2
O111 O 0.3622(5) 0.6094(4) 0.07762(10) 0.0612 0.2222 Uani D U . -1
O112 O 0.25227(9) 0.6379(5) 0.07683(10) 0.0609 0.2222 Uani D U . -1
O201 O 0.1380(8) 0.0883(8) 0.3367(4) 0.1794 1.0000 Uani . U . .
O202 O 0.000000(6) 0.000000(6) 0.2930(7) 0.1615 1.0000 Uani S TU . .
O203 O 0.1415(8) 0.0949(7) 0.4283(4) 0.1685 1.0000 Uani . U . .
O204 O 0.000000(6) 0.000000(6) 0.4533(7) 0.1881 1.0000 Uani S TU 1 2
H11 H 0.2447 0.5258 0.3941 0.0919 1.0000 Uiso R . . .
H12 H 0.2354 0.4661 0.4294 0.0921 1.0000 Uiso R . . .
H13 H 0.1662 0.4466 0.3986 0.0922 1.0000 Uiso R . . .
H31 H 0.2500 0.3575 0.4129 0.0496 1.0000 Uiso R . . .
H51 H 0.3145 0.3331 0.2959 0.0406 1.0000 Uiso R . . .
H71 H 0.2592 0.4992 0.3223 0.0403 1.0000 Uiso R . . .
H111 H 0.3889 0.1930 0.3838 0.0653 1.0000 Uiso R . . .
H112 H 0.2965 0.1398 0.3796 0.0653 1.0000 Uiso R . . .
H121 H 0.3574 0.0948 0.3329 0.0589 1.0000 Uiso R . . .
H122 H 0.3996 0.1786 0.3103 0.0590 1.0000 Uiso R . . .
H151 H 0.1914 0.1133 0.2460 0.0643 1.0000 Uiso R . . .
H161 H 0.1880 0.0902 0.1734 0.0701 1.0000 Uiso R . . .
H181 H 0.3825 0.0748 0.1827 0.0544 1.0000 Uiso R . . .
H191 H 0.3830 0.0928 0.2555 0.0532 1.0000 Uiso R . . .
H211 H 0.2235 0.1070 0.1015 0.1079 1.0000 Uiso R . . .
H212 H 0.1791 0.0149 0.1107 0.1082 1.0000 Uiso R . . .
H221 H 0.2636 0.0055 0.0563 0.1220 1.0000 Uiso R . . .
H222 H 0.2011 0.0260 0.0376 0.1221 1.0000 Uiso R . . .
H2041 H 0.3679 0.0746 0.0129 0.1403 1.0000 Uiso R . . .
H2042 H 0.2971 0.0671 -0.0160 0.1400 1.0000 Uiso R . . .
H251 H 0.4368 0.1825 -0.0362 0.1074 1.0000 Uiso R . . .
H261 H 0.3536 0.2412 0.0028 0.0894 1.0000 Uiso R . . .
H271 H 0.4738 0.3113 -0.0590 0.1272 1.0000 Uiso R . . .
H272 H 0.3991 0.3233 -0.0596 0.1269 1.0000 Uiso R . . .
H301 H 0.6161 0.4663 0.0515 0.1432 1.0000 Uiso R . . .
H302 H 0.5576 0.4936 0.0328 0.1433 1.0000 Uiso R . . .
H331 H 0.4428 0.4927 0.0771 0.0793 1.0000 Uiso R . . .
H341 H 0.4338 0.5641 0.1307 0.0661 1.0000 Uiso R . . .
H361 H 0.5556 0.4978 0.2039 0.0394 1.0000 Uiso R . . .
H371 H 0.5711 0.4321 0.1477 0.0495 1.0000 Uiso R . . .
H391 H 0.4626 0.6532 0.2301 0.0359 1.0000 Uiso R . . .
H392 H 0.4596 0.6467 0.1806 0.0364 1.0000 Uiso R . . .
H401 H 0.3309 0.5905 0.2049 0.0370 1.0000 Uiso R . . .
H402 H 0.3409 0.5198 0.1889 0.0369 1.0000 Uiso R . . .
H291 H 0.5810 0.4137 -0.0161 0.1279 1.0000 Uiso R . . .
H292 H 0.5335 0.3425 0.0138 0.1279 1.0000 Uiso R . . .
H101 H 0.3609 0.2721 0.3318 0.0527 1.0000 Uiso R . . .
H411 H 0.3392 0.5534 0.2727 0.0384 1.0000 Uiso R . . .
H2011 H 0.1817 0.0968 0.3266 0.2045 1.0000 Uiso R . . .
H2012 H 0.1378 0.0899 0.3636 0.2140 0.5000 Uiso R . . .
H2021 H 0.0443 0.0286 0.3049 0.2395 0.5000 Uiso R . . .
H241 H 0.0453 0.0313 0.4431 0.1814 0.5000 Uiso R . 1 2
H242 H 0.0000 0.0000 0.4802 0.1814 0.5000 Uiso RS . 1 2
H2022 H 0.0000 0.0000 0.2661 0.2300 0.5000 Uiso RS . . .
H2013 H 0.0934 0.0593 0.3252 0.2251 0.5000 Uiso R . . .
H2032 H 0.1403 0.1019 0.4027 0.2146 0.5000 Uiso R . . .
H2033 H 0.0960 0.0637 0.4382 0.2146 0.5000 Uiso R . . .
H2031 H 0.1650 0.1436 0.4345 0.2146 1.0000 Uiso R . . .
H1071 H 0.2575 0.5705 0.1252 0.0718 0.1111 Uiso R . . -2
H1111 H 0.3313 0.5633 0.0869 0.0736 0.2222 Uiso R . . -1
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'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 '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_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 . C1 H11 . 110.5 no
N2 . C1 H12 . 109.3 no
H11 . C1 H12 . 109.7 no
N2 . C1 H13 . 108.2 no
H11 . C1 H13 . 109.5 no
H12 . C1 H13 . 109.6 no
C1 . N2 C3 . 121.1(6) yes
C1 . N2 C7 . 117.7(6) yes
C3 . N2 C7 . 121.2(7) yes
N2 . C3 C4 . 122.5(7) yes
N2 . C3 H31 . 119.0 no
C4 . C3 H31 . 118.6 no
C3 . C4 C5 . 117.8(7) yes
C3 . C4 C8 . 118.5(6) yes
C5 . C4 C8 . 123.7(7) yes
C4 . C5 C6 . 118.5(7) yes
C4 . C5 H51 . 122.0 no
C6 . C5 H51 . 119.5 no
C5 . C6 C7 . 120.3(6) yes
C5 . C6 C42 . 118.1(6) yes
C7 . C6 C42 . 121.6(7) yes
C6 . C7 N2 . 119.7(7) yes
C6 . C7 H71 . 118.4 no
N2 . C7 H71 . 121.9 no
C4 . C8 O9 . 118.5(8) yes
C4 . C8 N10 . 117.6(6) yes
O9 . C8 N10 . 123.9(7) yes
C8 . N10 C11 . 123.8(6) yes
C8 . N10 H101 . 118.0 no
C11 . N10 H101 . 118.2 no
N10 . C11 C12 . 109.5(6) yes
N10 . C11 H111 . 110.8 no
C12 . C11 H111 . 111.3 no
N10 . C11 H112 . 108.2 no
C12 . C11 H112 . 108.6 no
H111 . C11 H112 . 108.4 no
C11 . C12 O13 . 108.1(7) yes
C11 . C12 H121 . 110.0 no
O13 . C12 H121 . 110.7 no
C11 . C12 H122 . 109.0 no
O13 . C12 H122 . 109.8 no
H121 . C12 H122 . 109.2 no
C12 . O13 C14 . 118.1(6) yes
O13 . C14 C15 . 115.4(8) yes
O13 . C14 C19 . 125.5(7) yes
C15 . C14 C19 . 119.1(8) yes
C14 . C15 C16 . 120.1(9) yes
C14 . C15 H151 . 119.0 no
C16 . C15 H151 . 120.9 no
C15 . C16 C17 . 120.5(8) yes
C15 . C16 H161 . 119.7 no
C17 . C16 H161 . 119.8 no
C16 . C17 C18 . 118.8(8) yes
C16 . C17 O20 . 125.5(8) yes
C18 . C17 O20 . 115.7(8) yes
C17 . C18 C19 . 120.8(8) yes
C17 . C18 H181 . 118.0 no
C19 . C18 H181 . 121.2 no
C14 . C19 C18 . 120.6(7) yes
C14 . C19 H191 . 118.7 no
C18 . C19 H191 . 120.6 no
C17 . O20 C21 . 118.4(8) yes
O20 . C21 C22 . 108.1(10) yes
O20 . C21 H211 . 110.7 no
C22 . C21 H211 . 109.6 no
O20 . C21 H212 . 109.4 no
C22 . C21 H212 . 109.4 no
H211 . C21 H212 . 109.7 no
C21 . C22 O23 . 108.0(9) yes
C21 . C22 H221 . 110.3 no
O23 . C22 H221 . 107.7 no
C21 . C22 H222 . 111.5 no
O23 . C22 H222 . 110.2 no
H221 . C22 H222 . 109.1 no
C22 . O23 C24 . 110.5(9) yes
O23 . C24 C25 . 111.8(10) yes
O23 . C24 H2041 . 105.9 no
C25 . C24 H2041 . 109.8 no
O23 . C24 H2042 . 110.9 no
C25 . C24 H2042 . 107.4 no
H2041 . C24 H2042 . 111.1 no
C24 . C25 C26 . 122.5(12) yes
C24 . C25 H251 . 120.6 no
C26 . C25 H251 . 116.9 no
C25 . C26 C27 . 125.8(12) yes
C25 . C26 H261 . 116.6 no
C27 . C26 H261 . 117.6 no
C26 . C27 O28 . 110.5(9) yes
C26 . C27 H271 . 108.7 no
O28 . C27 H271 . 111.1 no
C26 . C27 H272 . 107.7 no
O28 . C27 H272 . 109.2 no
H271 . C27 H272 . 109.6 no
C27 . O28 C29 . 113.2(11) yes
O28 . C29 C30 . 107.4(12) yes
O28 . C29 H291 . 107.1 no
C30 . C29 H291 . 110.2 no
O28 . C29 H292 . 111.2 no
C30 . C29 H292 . 111.4 no
H291 . C29 H292 . 109.5 no
C29 . C30 O31 . 109.0(11) yes
C29 . C30 H301 . 111.3 no
O31 . C30 H301 . 108.6 no
C29 . C30 H302 . 108.7 no
O31 . C30 H302 . 109.2 no
H301 . C30 H302 . 110.0 no
C30 . O31 C32 . 118.5(9) yes
O31 . C32 C33 . 123.0(7) yes
O31 . C32 C37 . 117.6(7) yes
C33 . C32 C37 . 119.2(7) yes
C32 . C33 C34 . 122.6(8) yes
C32 . C33 H331 . 119.2 no
C34 . C33 H331 . 118.1 no
C33 . C34 C35 . 120.1(8) yes
C33 . C34 H341 . 121.1 no
C35 . C34 H341 . 118.8 no
C34 . C35 C36 . 117.1(7) yes
C34 . C35 O38 . 126.4(7) yes
C36 . C35 O38 . 116.4(6) yes
C35 . C36 C37 . 121.5(7) yes
C35 . C36 H361 . 119.3 no
C37 . C36 H361 . 119.2 no
C32 . C37 C36 . 119.2(7) yes
C32 . C37 H371 . 120.4 no
C36 . C37 H371 . 120.3 no
C35 . O38 C39 . 118.4(5) yes
O38 . C39 C40 . 113.4(6) yes
O38 . C39 H391 . 107.7 no
C40 . C39 H391 . 108.4 no
O38 . C39 H392 . 108.6 no
C40 . C39 H392 . 110.2 no
H391 . C39 H392 . 108.5 no
C39 . C40 N41 . 110.9(6) yes
C39 . C40 H401 . 109.5 no
N41 . C40 H401 . 108.5 no
C39 . C40 H402 . 109.7 no
N41 . C40 H402 . 107.9 no
H401 . C40 H402 . 110.2 no
C40 . N41 C42 . 123.1(6) yes
C40 . N41 H411 . 119.4 no
C42 . N41 H411 . 117.5 no
C6 . C42 N41 . 115.8(6) yes
C6 . C42 O43 . 120.3(6) yes
N41 . C42 O43 . 123.8(6) yes
O103 5_565 S101 O103 3_665 107.2(3) yes
O103 5_565 S101 O102 . 111.6(2) yes
O103 3_665 S101 O102 . 111.6(2) yes
O103 5_565 S101 O103 . 107.2(3) yes
O103 3_665 S101 O103 . 107.2(3) yes
O102 . S101 O103 . 111.6(2) yes
O110 3_665 S104 O108 3_665 108.44(5) yes
O110 5_565 S104 O108 5_565 108.44(5) yes
O108 3_665 S104 O108 5_565 113.0(12) yes
O110 5_565 S104 O109 5_565 108.44(5) yes
O108 5_565 S104 O109 5_565 110.48(5) yes
O110 3_665 S104 O109 3_665 108.44(5) yes
O108 3_665 S104 O109 3_665 110.48(5) yes
O108 5_565 S104 O109 3_665 119(3) yes
O110 3_665 S104 O107 3_665 108.45(5) yes
O110 5_565 S104 O107 3_665 111.2(19) yes
O108 3_665 S104 O107 3_665 110.48(5) yes
O110 5_565 S104 O107 5_565 108.45(5) yes
O108 3_665 S104 O107 5_565 123.4(5) yes
O108 5_565 S104 O107 5_565 110.48(5) yes
O109 5_565 S104 O107 5_565 110.49(5) yes
O110 3_665 S104 O107 . 111.2(19) yes
O108 5_565 S104 O107 . 123.4(5) yes
O108 3_665 S104 O108 . 113.0(12) yes
O108 5_565 S104 O108 . 113.0(12) yes
O109 5_565 S104 O108 . 119(3) yes
O110 3_665 S104 O109 . 127(2) yes
O108 3_665 S104 O109 . 119(3) yes
O109 5_565 S104 O110 . 127(2) yes
O109 3_665 S104 O107 3_665 110.49(5) yes
O107 3_665 S104 O107 5_565 119.1(4) yes
O107 3_665 S104 O107 . 119.1(4) yes
O107 5_565 S104 O107 . 119.1(4) yes
O107 3_665 S104 O108 . 123.4(5) yes
O107 . S104 O108 . 110.48(5) yes
O107 . S104 O109 . 110.49(5) yes
O108 . S104 O109 . 110.48(5) yes
O109 3_665 S104 O110 . 141.7(17) yes
O107 5_565 S104 O110 . 111.2(19) yes
O107 . S104 O110 . 108.45(5) yes
O108 . S104 O110 . 108.44(5) yes
O109 . S104 O110 . 108.44(5) yes
S104 . O107 H1071 . 110.4 no
S104 . O111 H1111 . 109.4 no
H2011 . O201 H2012 . 113.0 no
H2011 . O201 H2013 . 124.8 no
H2012 . O201 H2013 . 115.4 no
H2021 3_555 O202 H2021 5_555 101.9 no
H2021 3_555 O202 H2021 . 101.9 no
H2021 5_555 O202 H2021 . 101.9 no
H2021 3_555 O202 H2022 . 116.3 no
H2021 5_555 O202 H2022 . 116.3 no
H2021 . O202 H2022 . 116.3 no
H2032 . O203 H2033 . 112.2 no
H2033 . O203 H2031 . 120.5 no
H241 3_555 O204 H241 5_555 106.8 no
H241 3_555 O204 H241 . 106.8 no
H241 5_555 O204 H241 . 106.8 no
H241 3_555 O204 H242 . 112.0 no
H241 5_555 O204 H242 . 112.0 no
H241 . O204 H242 . 112.0 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N2 . 1.488(10) yes
C1 H11 . 0.954 no
C1 H12 . 0.955 no
C1 H13 . 0.948 no
N2 C3 . 1.326(10) yes
N2 C7 . 1.332(9) yes
C3 C4 . 1.368(11) yes
C3 H31 . 0.929 no
C4 C5 . 1.398(10) yes
C4 C8 . 1.491(11) yes
C5 C6 . 1.391(10) yes
C5 H51 . 0.940 no
C6 C7 . 1.371(10) yes
C6 C42 . 1.508(10) yes
C7 H71 . 0.937 no
C8 O9 . 1.229(9) yes
C8 N10 . 1.330(10) yes
N10 C11 . 1.459(10) yes
N10 H101 . 0.850 no
C11 C12 . 1.486(11) yes
C11 H111 . 0.973 no
C11 H112 . 0.976 no
C12 O13 . 1.436(10) yes
C12 H121 . 0.971 no
C12 H122 . 0.982 no
O13 C14 . 1.363(9) yes
C14 C15 . 1.388(11) yes
C14 C19 . 1.382(12) yes
C15 C16 . 1.386(12) yes
C15 H151 . 0.941 no
C16 C17 . 1.390(13) yes
C16 H161 . 0.929 no
C17 C18 . 1.379(12) yes
C17 O20 . 1.369(11) yes
C18 C19 . 1.376(11) yes
C18 H181 . 0.931 no
C19 H191 . 0.917 no
O20 C21 . 1.435(11) yes
C21 C22 . 1.538(16) yes
C21 H211 . 0.975 no
C21 H212 . 0.971 no
C22 O23 . 1.384(13) yes
C22 H221 . 0.975 no
C22 H222 . 0.967 no
O23 C24 . 1.398(14) yes
C24 C25 . 1.564(18) yes
C24 H2041 . 0.970 no
C24 H2042 . 0.977 no
C25 C26 . 1.328(16) yes
C25 H251 . 0.924 no
C26 C27 . 1.486(16) yes
C26 H261 . 0.930 no
C27 O28 . 1.477(14) yes
C27 H271 . 0.975 no
C27 H272 . 0.976 no
O28 C29 . 1.344(15) yes
C29 C30 . 1.511(16) yes
C29 H291 . 0.950 no
C29 H292 . 0.950 no
C30 O31 . 1.342(15) yes
C30 H301 . 0.976 no
C30 H302 . 0.981 no
O31 C32 . 1.387(10) yes
C32 C33 . 1.340(12) yes
C32 C37 . 1.381(11) yes
C33 C34 . 1.346(12) yes
C33 H331 . 0.921 no
C34 C35 . 1.400(10) yes
C34 H341 . 0.924 no
C35 C36 . 1.383(10) yes
C35 O38 . 1.357(8) yes
C36 C37 . 1.375(11) yes
C36 H361 . 0.921 no
C37 H371 . 0.940 no
O38 C39 . 1.416(8) yes
C39 C40 . 1.532(10) yes
C39 H391 . 0.961 no
C39 H392 . 0.968 no
C40 N41 . 1.453(9) yes
C40 H401 . 0.953 no
C40 H402 . 0.968 no
N41 C42 . 1.332(9) yes
N41 H411 . 0.850 no
C42 O43 . 1.246(8) yes
S101 O103 5_565 1.486(6) yes
S101 O103 3_665 1.486(6) yes
S101 O102 . 1.395(12) yes
S101 O103 . 1.486(6) yes
S104 O110 3_665 1.57000(9) yes
S104 O110 5_565 1.57000(9) yes
S104 O108 3_665 1.49000(9) yes
S104 O108 5_565 1.49000(9) yes
S104 O109 5_565 1.49000(9) yes
S104 O109 3_665 1.49000(9) yes
S104 O107 3_665 1.49000(9) yes
S104 O107 5_565 1.49000(9) yes
S104 O107 . 1.49000(9) yes
S104 O108 . 1.49000(9) yes
S104 O109 . 1.49000(9) yes
S104 O110 . 1.57000(9) yes
O107 H1071 . 0.903 no
O111 H1111 . 0.850 no
O201 H2011 . 0.850 no
O201 H2012 . 0.850 no
O201 H2013 . 0.850 no
O202 H2021 3_555 0.850 no
O202 H2021 5_555 0.850 no
O202 H2021 . 0.850 no
O202 H2022 . 0.850 no
O203 H2032 . 0.822 no
O203 H2033 . 0.850 no
O203 H2031 . 0.850 no
O204 H241 3_555 0.850 no
O204 H241 5_555 0.850 no
O204 H241 . 0.850 no
O204 H242 . 0.850 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_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
C1 H11 O102 . 166 0.95 2.53 3.461(14) yes
C5 H51 O43 12_555 150 0.94 2.24 3.091(14) yes
C7 H71 O103 5_565 171 0.94 2.22 3.153(14) yes
C16 H161 O201 12_555 147 0.93 2.57 3.390(14) yes
C24 H2042 O9 9_554 146 0.98 2.45 3.307(14) yes
C27 H271 O107 4_555 173 0.97 2.46 3.427(14) yes
C37 H371 O103 12_555 151 0.94 2.42 3.269(14) yes
C39 H392 O110 . 143 0.97 2.40 3.221(14) yes
C40 H401 O105 . 129 0.95 2.51 3.195(14) yes
C29 H291 O106 6_655 147 0.95 2.43 3.267(14) yes
C29 H291 O111 2_665 147 0.95 2.39 3.231(14) yes
C29 H291 O112 4_555 146 0.95 2.41 3.243(14) yes
N10 H101 O43 12_555 162 0.85 2.06 2.884(14) yes
N41 H411 O103 . 155 0.85 1.96 2.757(14) yes
O201 H2011 O13 . 178 0.85 2.02 2.865(14) yes
O201 H2012 O203 . 178 0.85 2.04 2.893(14) yes
O202 H2021 O201 . 174 0.85 1.90 2.744(14) yes
O204 H241 O203 . 174 0.85 1.73 2.573(14) yes
O204 H242 O204 2_556 180 0.85 2.10 2.951(14) yes
O202 H2022 O202 8_555 180 0.85 1.87 2.716(14) yes
O201 H2013 O202 . 173 0.85 1.90 2.744(14) yes
O203 H2032 O201 . 163 0.82 2.10 2.893(14) yes
O203 H2033 O204 . 174 0.85 1.73 2.573(14) yes
O203 H2031 O9 . 133 0.85 2.07 2.727(14) yes
