#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:53:17 +0200 (Wed 05 de Jul de 2023) $
#$Revision: 284965 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/93/7159352.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_7159352
loop_
_publ_author_name
'Broftová, N'
'Landovský, T'
'Dvořáková, H'
'Eigner, V.'
'Krupička, M'
'Lhoták, P'
_publ_section_title
;
 Stereoselective oxidation of phenoxathiin-based thiacalix[4]arenes -
 stereomutation of sulfoxide groups.
;
_journal_issue                   22
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              4620
_journal_page_last               4630
_journal_paper_doi               10.1039/d3ob00530e
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety
'C49 H64 O11 S4, 1.736(C H2 Cl2), 0.573(C2 H5 O), 0.59(O)'
_chemical_formula_sum            'C51.88 H70.34 Cl3.47 O12.16 S4'
_chemical_formula_weight         1140.03
_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_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-12-19 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                92.4959(17)
_cell_angle_beta                 90.0704(16)
_cell_angle_gamma                112.6404(15)
_cell_formula_units_Z            2
_cell_length_a                   12.4947(5)
_cell_length_b                   12.7653(6)
_cell_length_c                   19.6418(8)
_cell_measurement_reflns_used    9137
_cell_measurement_temperature    180
_cell_measurement_theta_max      26.72
_cell_measurement_theta_min      2.63
_cell_volume                     2888.1(2)
_computing_cell_refinement       'Apex4 (Bruker AXS, 2021)'
_computing_data_collection       'Apex4 (Bruker AXS, 2021)'
_computing_data_reduction        'Apex4 (Bruker AXS, 2021)'
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_pressure         101
_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 Apex4'
_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  0.051
_diffrn_reflns_av_unetI/netI     0.069
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            128422
_diffrn_reflns_theta_full        26.724
_diffrn_reflns_theta_max         26.724
_diffrn_reflns_theta_min         1.730
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1203.940
_exptl_crystal_size_max          0.525
_exptl_crystal_size_mid          0.339
_exptl_crystal_size_min          0.228
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.86
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         12169
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.0020138
_refine_ls_shift/su_mean         0.0000584
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.08P)² + 5.80P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1685
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1685
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                9913
_reflns_number_total             12231
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.61
_oxford_diffrn_Wilson_scale      118.01
_oxford_refine_ls_r_factor_ref   0.0716
_oxford_refine_ls_scale          0.13712(6)
_oxford_reflns_number_all        12223
_cod_data_source_file            d3ob00530e2.cif
_cod_data_source_block           10c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7159351--7159355.cif.
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7159352
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_oxford_refine_ls_r_factor_all   0.0723
_oxford_refine_ls_wr_factor_all  0.1706
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
C1 C 0.5213(2) 0.0521(2) 0.17142(14) 0.0266 1.0000 Uani . . . . . .
S2 S 0.61083(6) 0.13912(6) 0.10854(3) 0.0295 1.0000 Uani . . . . . .
C3 C 0.5259(2) 0.2164(2) 0.08447(14) 0.0291 1.0000 Uani . . . . . .
C4 C 0.4946(3) 0.2125(2) 0.01625(14) 0.0314 1.0000 Uani . . . . . .
C5 C 0.4234(3) 0.2661(2) -0.00546(14) 0.0323 1.0000 Uani . . . . . .
C6 C 0.3766(3) 0.3160(2) 0.04423(14) 0.0313 1.0000 Uani . . . . . .
C7 C 0.4059(2) 0.3190(2) 0.11289(13) 0.0276 1.0000 Uani . . . . . .
C8 C 0.4851(2) 0.2749(2) 0.13300(13) 0.0257 1.0000 Uani . . . . . .
O9 O 0.52381(17) 0.28121(17) 0.19847(9) 0.0290 1.0000 Uani . . . . . .
C10 C 0.4953(2) 0.3436(2) 0.24915(13) 0.0246 1.0000 Uani . . . . . .
C11 C 0.4079(2) 0.3854(2) 0.24566(13) 0.0270 1.0000 Uani . . . . . .
C12 C 0.3827(2) 0.4425(2) 0.30339(14) 0.0281 1.0000 Uani . . . . . .
C13 C 0.4378(2) 0.4388(2) 0.36415(14) 0.0287 1.0000 Uani . . . . . .
C14 C 0.5246(2) 0.3962(2) 0.36697(13) 0.0253 1.0000 Uani . . . . . .
S15 S 0.58413(6) 0.39279(6) 0.44899(3) 0.0265 1.0000 Uani . . . . . .
C16 C 0.6247(2) 0.2739(2) 0.44522(13) 0.0255 1.0000 Uani . . . . . .
C17 C 0.7365(2) 0.2916(2) 0.46624(13) 0.0278 1.0000 Uani . . . . . .
C18 C 0.7791(2) 0.2050(2) 0.45996(13) 0.0273 1.0000 Uani . . . . . .
C19 C 0.7074(2) 0.1035(2) 0.42715(13) 0.0266 1.0000 Uani . . . . . .
C20 C 0.5946(2) 0.0854(2) 0.40661(13) 0.0244 1.0000 Uani . . . . . .
S21 S 0.51020(6) -0.04725(6) 0.36505(3) 0.0273 1.0000 Uani . . . . . .
C22 C 0.4722(2) -0.0199(2) 0.28214(14) 0.0260 1.0000 Uani . . . . . .
C23 C 0.3564(2) -0.0721(2) 0.26177(16) 0.0314 1.0000 Uani . . . . . .
C24 C 0.3212(2) -0.0680(2) 0.19529(16) 0.0326 1.0000 Uani . . . . . .
C25 C 0.4058(3) -0.0050(2) 0.15072(15) 0.0322 1.0000 Uani . . . . . .
C26 C 0.5579(2) 0.0430(2) 0.23762(13) 0.0245 1.0000 Uani . . . . . .
C27 C 0.5497(2) 0.1687(2) 0.41735(13) 0.0245 1.0000 Uani . . . . . .
C28 C 0.5622(2) 0.3574(2) 0.30883(13) 0.0261 1.0000 Uani . . . . . .
S29 S 0.31436(6) 0.35157(7) 0.17185(4) 0.0331 1.0000 Uani . . . . . .
O30 O 0.71943(17) 0.21552(19) 0.13763(11) 0.0377 1.0000 Uani . . . . . .
O31 O 0.6127(2) 0.0672(2) 0.05065(11) 0.0406 1.0000 Uani . . . . . .
C32 C 0.3922(3) 0.2686(3) -0.08105(14) 0.0383 1.0000 Uani . . . . . .
C33 C 0.4311(5) 0.3941(3) -0.09908(19) 0.0621 1.0000 Uani . . . . . .
C34 C 0.4562(4) 0.2144(3) -0.12739(16) 0.0483 1.0000 Uani . . . . . .
C35 C 0.2632(4) 0.2048(4) -0.09221(19) 0.0632 1.0000 Uani . . . . . .
C36 C 0.2983(3) 0.5048(3) 0.30188(15) 0.0394 1.0000 Uani . . . . . .
C37 C 0.2985(4) 0.5655(4) 0.37100(18) 0.0559 1.0000 Uani . . . . . .
C38 C 0.3396(4) 0.5971(4) 0.24975(19) 0.0598 1.0000 Uani . . . . . .
C39 C 0.1729(3) 0.4223(4) 0.2863(2) 0.0647 1.0000 Uani . . . . . .
O40 O 0.68873(18) 0.49282(17) 0.46013(10) 0.0338 1.0000 Uani . . . . . .
O41 O 0.49188(18) 0.37323(18) 0.49653(10) 0.0327 1.0000 Uani . . . . . .
C42 C 0.9003(2) 0.2263(3) 0.48796(16) 0.0349 1.0000 Uani . . . . . .
C43 C 0.9902(3) 0.3308(4) 0.4570(3) 0.0640 1.0000 Uani . . . . . .
C44 C 0.8993(4) 0.2448(4) 0.56540(18) 0.0618 1.0000 Uani . . . . . .
C45 C 0.9348(3) 0.1250(3) 0.47258(19) 0.0461 1.0000 Uani . . . . . .
O46 O 0.40429(18) -0.09882(18) 0.40103(11) 0.0364 1.0000 Uani . . . . . .
O47 O 0.58429(19) -0.10932(17) 0.35634(11) 0.0366 1.0000 Uani . . . . . .
C48 C 0.1956(3) -0.1296(3) 0.16907(19) 0.0449 1.0000 Uani . . . . . .
C49 C 0.1563(3) -0.0461(4) 0.1331(3) 0.0703 1.0000 Uani . . . . . .
C50 C 0.1916(4) -0.2252(4) 0.1183(3) 0.0680 1.0000 Uani . . . . . .
C51 C 0.1138(3) -0.1801(5) 0.2268(3) 0.0883 1.0000 Uani . . . . . .
O52 O 0.66973(16) 0.09280(16) 0.26017(10) 0.0285 1.0000 Uani . . . . . .
C53 C 0.7452(2) 0.0378(3) 0.23434(16) 0.0338 1.0000 Uani . . . . . .
C54 C 0.8671(3) 0.1110(4) 0.25474(18) 0.0475 1.0000 Uani . . . . . .
C55 C 0.9487(3) 0.0531(4) 0.2326(2) 0.0626 1.0000 Uani . . . . . .
O56 O 0.44080(15) 0.15234(16) 0.39508(9) 0.0270 1.0000 Uani . . . . . .
C57 C 0.3517(2) 0.1183(3) 0.44710(15) 0.0339 1.0000 Uani . . . . . .
C58 C 0.2568(3) 0.1567(3) 0.4268(2) 0.0481 1.0000 Uani . . . . . .
C59 C 0.2012(4) 0.1081(5) 0.3594(2) 0.0762 1.0000 Uani . . . . . .
O60 O 0.65337(17) 0.3253(2) 0.31016(10) 0.0365 1.0000 Uani D . . . . .
C61 C 0.7515(5) 0.3828(10) 0.2684(3) 0.0476 0.578(7) Uani D U P 1 1 .
C62 C 0.8399(6) 0.4703(6) 0.3149(3) 0.0624 0.578(7) Uani D U P 1 1 .
C63 C 0.9366(6) 0.5464(7) 0.2700(4) 0.0773 0.578(7) Uani D U P 1 1 .
C161 C 0.7441(6) 0.3870(14) 0.2638(4) 0.0477 0.422(7) Uani D U P 1 2 .
C162 C 0.8661(6) 0.4129(7) 0.2902(5) 0.0479 0.422(7) Uani D U P 1 2 .
C163 C 0.9075(8) 0.5215(8) 0.3370(6) 0.0633 0.422(7) Uani D U P 1 2 .
O64 O 0.21909(19) 0.2399(2) 0.18365(13) 0.0503 1.0000 Uani . . . . . .
C901 C 0.7033(3) 0.7181(3) 0.37019(18) 0.0488 1.0000 Uani . . . . . .
Cl902 Cl 0.68289(12) 0.67207(10) 0.28409(5) 0.0699 1.0000 Uani . . . . . .
Cl903 Cl 0.83335(10) 0.83704(11) 0.38374(6) 0.0735 1.0000 Uani . . . . . .
C904 C 0.0133(11) 0.2483(15) 0.1021(6) 0.1385 0.615(8) Uani . U P 2 1 .
Cl905 Cl -0.0154(7) 0.1411(10) 0.0411(3) 0.2496 0.615(8) Uani . U P 2 1 .
Cl906 Cl 0.0712(5) 0.3845(9) 0.0773(5) 0.2950 0.615(8) Uani . U P 2 1 .
C907 C 0.069(5) 0.376(2) 0.038(2) 0.1385 0.121(6) Uani D U P 2 2 .
Cl908 Cl 0.018(2) 0.230(3) 0.0230(8) 0.1500 0.121(6) Uani D U P 2 2 .
Cl909 Cl 0.002(3) 0.417(2) 0.1064(12) 0.2053 0.121(6) Uani D U P 2 2 .
O910 O -0.2618(8) 0.4488(8) -0.0214(5) 0.1242 0.573(10) Uani D U P 3 1 .
C911 C -0.1833(13) 0.4310(11) 0.0260(7) 0.1569 0.573(10) Uani D U P 3 1 .
C912 C -0.1426(18) 0.5193(15) 0.0845(8) 0.1547 0.573(10) Uani D U P 3 1 .
O913 O -0.1401(19) 0.5598(14) 0.1161(10) 0.1126 0.295(10) Uani . U P 3 2 .
O914 O -0.2151(17) 0.5350(18) -0.0172(11) 0.1289 0.295(10) Uani . U P 3 2 .
H41 H 0.5223 0.1723 -0.0164 0.0363 1.0000 Uiso R . . . . .
H61 H 0.3246 0.3497 0.0308 0.0371 1.0000 Uiso R . . . . .
H131 H 0.4153 0.4663 0.4052 0.0326 1.0000 Uiso R . . . . .
H171 H 0.7851 0.3640 0.4855 0.0330 1.0000 Uiso R . . . . .
H191 H 0.7357 0.0450 0.4187 0.0317 1.0000 Uiso R . . . . .
H231 H 0.3003 -0.1114 0.2940 0.0378 1.0000 Uiso R . . . . .
H251 H 0.3843 -0.0012 0.1048 0.0379 1.0000 Uiso R . . . . .
H331 H 0.4131 0.3988 -0.1456 0.0786 1.0000 Uiso R . . . . .
H332 H 0.5125 0.4301 -0.0915 0.0786 1.0000 Uiso R . . . . .
H333 H 0.3929 0.4308 -0.0709 0.0786 1.0000 Uiso R . . . . .
H341 H 0.4350 0.2172 -0.1735 0.0589 1.0000 Uiso R . . . . .
H342 H 0.5374 0.2547 -0.1212 0.0589 1.0000 Uiso R . . . . .
H343 H 0.4361 0.1375 -0.1164 0.0589 1.0000 Uiso R . . . . .
H351 H 0.2437 0.2061 -0.1388 0.0764 1.0000 Uiso R . . . . .
H352 H 0.2232 0.2404 -0.0647 0.0764 1.0000 Uiso R . . . . .
H353 H 0.2415 0.1283 -0.0799 0.0764 1.0000 Uiso R . . . . .
H371 H 0.2463 0.6034 0.3692 0.0699 1.0000 Uiso R . . . . .
H372 H 0.3742 0.6192 0.3826 0.0699 1.0000 Uiso R . . . . .
H373 H 0.2739 0.5100 0.4045 0.0699 1.0000 Uiso R . . . . .
H381 H 0.2885 0.6362 0.2486 0.0737 1.0000 Uiso R . . . . .
H382 H 0.4153 0.6492 0.2628 0.0737 1.0000 Uiso R . . . . .
H383 H 0.3416 0.5638 0.2058 0.0737 1.0000 Uiso R . . . . .
H391 H 0.1233 0.4629 0.2860 0.0768 1.0000 Uiso R . . . . .
H392 H 0.1489 0.3678 0.3204 0.0768 1.0000 Uiso R . . . . .
H393 H 0.1692 0.3847 0.2430 0.0768 1.0000 Uiso R . . . . .
H431 H 1.0649 0.3428 0.4748 0.0820 1.0000 Uiso R . . . . .
H432 H 0.9728 0.3957 0.4676 0.0820 1.0000 Uiso R . . . . .
H433 H 0.9891 0.3182 0.4089 0.0820 1.0000 Uiso R . . . . .
H441 H 0.9741 0.2583 0.5837 0.0799 1.0000 Uiso R . . . . .
H442 H 0.8435 0.1802 0.5851 0.0799 1.0000 Uiso R . . . . .
H443 H 0.8807 0.3093 0.5754 0.0799 1.0000 Uiso R . . . . .
H451 H 1.0104 0.1416 0.4907 0.0577 1.0000 Uiso R . . . . .
H452 H 0.8812 0.0598 0.4929 0.0577 1.0000 Uiso R . . . . .
H453 H 0.9343 0.1108 0.4247 0.0577 1.0000 Uiso R . . . . .
H491 H 0.0788 -0.0847 0.1167 0.0899 1.0000 Uiso R . . . . .
H492 H 0.1601 0.0143 0.1643 0.0899 1.0000 Uiso R . . . . .
H493 H 0.2056 -0.0163 0.0959 0.0899 1.0000 Uiso R . . . . .
H501 H 0.1146 -0.2645 0.1012 0.0815 1.0000 Uiso R . . . . .
H502 H 0.2173 -0.2768 0.1397 0.0815 1.0000 Uiso R . . . . .
H503 H 0.2411 -0.1925 0.0817 0.0815 1.0000 Uiso R . . . . .
H511 H 0.0369 -0.2179 0.2093 0.1108 1.0000 Uiso R . . . . .
H512 H 0.1377 -0.2329 0.2484 0.1108 1.0000 Uiso R . . . . .
H513 H 0.1162 -0.1215 0.2591 0.1108 1.0000 Uiso R . . . . .
H531 H 0.7245 -0.0343 0.2535 0.0408 1.0000 Uiso R . . . . .
H532 H 0.7382 0.0282 0.1861 0.0408 1.0000 Uiso R . . . . .
H541 H 0.8727 0.1244 0.3028 0.0582 1.0000 Uiso R . . . . .
H542 H 0.8891 0.1813 0.2333 0.0582 1.0000 Uiso R . . . . .
H551 H 1.0265 0.0998 0.2454 0.0726 1.0000 Uiso R . . . . .
H552 H 0.9266 -0.0173 0.2540 0.0726 1.0000 Uiso R . . . . .
H553 H 0.9430 0.0397 0.1845 0.0726 1.0000 Uiso R . . . . .
H571 H 0.3840 0.1524 0.4902 0.0423 1.0000 Uiso R . . . . .
H572 H 0.3211 0.0379 0.4495 0.0423 1.0000 Uiso R . . . . .
H581 H 0.1978 0.1331 0.4598 0.0589 1.0000 Uiso R . . . . .
H582 H 0.2883 0.2373 0.4261 0.0589 1.0000 Uiso R . . . . .
H591 H 0.1420 0.1348 0.3493 0.0920 1.0000 Uiso R . . . . .
H592 H 0.1687 0.0274 0.3596 0.0920 1.0000 Uiso R . . . . .
H593 H 0.2593 0.1316 0.3259 0.0920 1.0000 Uiso R . . . . .
H611 H 0.7833 0.3309 0.2506 0.0594 0.578(7) Uiso R . P 1 1 .
H612 H 0.7299 0.4176 0.2319 0.0594 0.578(7) Uiso R . P 1 1 .
H621 H 0.8684 0.4354 0.3483 0.0796 0.578(7) Uiso R . P 1 1 .
H622 H 0.8053 0.5169 0.3369 0.0796 0.578(7) Uiso R . P 1 1 .
H631 H 0.9941 0.6042 0.2971 0.1018 0.578(7) Uiso R . P 1 1 .
H632 H 0.9700 0.4988 0.2480 0.1018 0.578(7) Uiso R . P 1 1 .
H633 H 0.9069 0.5803 0.2366 0.1018 0.578(7) Uiso R . P 1 1 .
H1611 H 0.7372 0.4570 0.2558 0.0595 0.422(7) Uiso R . P 1 2 .
H1612 H 0.7318 0.3428 0.2222 0.0595 0.422(7) Uiso R . P 1 2 .
H1621 H 0.8671 0.3521 0.3161 0.0615 0.422(7) Uiso R . P 1 2 .
H1622 H 0.9164 0.4225 0.2528 0.0615 0.422(7) Uiso R . P 1 2 .
H1631 H 0.9841 0.5389 0.3536 0.0861 0.422(7) Uiso R . P 1 2 .
H1632 H 0.8567 0.5116 0.3743 0.0861 0.422(7) Uiso R . P 1 2 .
H1633 H 0.9060 0.5819 0.3109 0.0861 0.422(7) Uiso R . P 1 2 .
H9011 H 0.7053 0.6581 0.3965 0.0584 1.0000 Uiso R . . . . .
H9012 H 0.6404 0.7378 0.3841 0.0584 1.0000 Uiso R . . . . .
H9041 H -0.0574 0.2373 0.1243 0.1379 0.615(8) Uiso R . P 2 1 .
H9042 H 0.0671 0.2403 0.1336 0.1379 0.615(8) Uiso R . P 2 1 .
H9071 H 0.0765 0.4190 -0.0015 0.1377 0.121(6) Uiso R . P 2 2 .
H9072 H 0.1430 0.3927 0.0578 0.1377 0.121(6) Uiso R . P 2 2 .
H9111 H -0.2261 0.3627 0.0477 0.1924 0.573(10) Uiso R . P 3 1 .
H9112 H -0.1172 0.4250 0.0053 0.1924 0.573(10) Uiso R . P 3 1 .
H9121 H -0.0957 0.5020 0.1168 0.1793 0.573(10) Uiso R . P 3 1 .
H9122 H -0.2070 0.5264 0.1068 0.1793 0.573(10) Uiso R . P 3 1 .
H9123 H -0.0980 0.5887 0.0644 0.1793 0.573(10) Uiso R . P 3 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'
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_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S2 . C1 . C25 . 114.1(2) yes
S2 . C1 . C26 . 125.1(2) yes
C25 . C1 . C26 . 120.7(3) yes
C1 . S2 . C3 . 100.82(13) yes
C1 . S2 . O30 . 111.18(13) yes
C3 . S2 . O30 . 109.92(13) yes
C1 . S2 . O31 . 108.28(13) yes
C3 . S2 . O31 . 107.04(13) yes
O30 . S2 . O31 . 118.13(14) yes
S2 . C3 . C4 . 118.6(2) yes
S2 . C3 . C8 . 121.5(2) yes
C4 . C3 . C8 . 119.8(3) yes
C3 . C4 . C5 . 121.5(3) yes
C3 . C4 . H41 . 119.3 no
C5 . C4 . H41 . 119.2 no
C4 . C5 . C6 . 117.6(3) yes
C4 . C5 . C32 . 122.8(3) yes
C6 . C5 . C32 . 119.6(3) yes
C5 . C6 . C7 . 121.3(3) yes
C5 . C6 . H61 . 119.1 no
C7 . C6 . H61 . 119.6 no
C6 . C7 . C8 . 120.3(3) yes
C6 . C7 . S29 . 116.2(2) yes
C8 . C7 . S29 . 122.0(2) yes
C3 . C8 . C7 . 118.9(2) yes
C3 . C8 . O9 . 117.2(2) yes
C7 . C8 . O9 . 123.8(2) yes
C8 . O9 . C10 . 121.7(2) yes
O9 . C10 . C11 . 126.2(2) yes
O9 . C10 . C28 . 112.1(2) yes
C11 . C10 . C28 . 121.6(2) yes
C10 . C11 . C12 . 120.5(2) yes
C10 . C11 . S29 . 119.7(2) yes
C12 . C11 . S29 . 119.3(2) yes
C11 . C12 . C13 . 116.1(2) yes
C11 . C12 . C36 . 124.1(2) yes
C13 . C12 . C36 . 119.8(2) yes
C12 . C13 . C14 . 122.2(2) yes
C12 . C13 . H131 . 118.9 no
C14 . C13 . H131 . 118.9 no
C13 . C14 . S15 . 117.1(2) yes
C13 . C14 . C28 . 121.3(2) yes
S15 . C14 . C28 . 121.5(2) yes
C14 . S15 . C16 . 106.01(12) yes
C14 . S15 . O40 . 108.92(12) yes
C16 . S15 . O40 . 107.26(12) yes
C14 . S15 . O41 . 106.57(12) yes
C16 . S15 . O41 . 109.22(12) yes
O40 . S15 . O41 . 118.24(13) yes
S15 . C16 . C17 . 117.5(2) yes
S15 . C16 . C27 . 121.09(19) yes
C17 . C16 . C27 . 121.2(2) yes
C16 . C17 . C18 . 121.4(3) yes
C16 . C17 . H171 . 119.2 no
C18 . C17 . H171 . 119.3 no
C17 . C18 . C19 . 116.9(2) yes
C17 . C18 . C42 . 119.5(3) yes
C19 . C18 . C42 . 123.6(2) yes
C18 . C19 . C20 . 121.5(2) yes
C18 . C19 . H191 . 119.3 no
C20 . C19 . H191 . 119.3 no
C19 . C20 . S21 . 117.8(2) yes
C19 . C20 . C27 . 121.3(2) yes
S21 . C20 . C27 . 120.8(2) yes
C20 . S21 . C22 . 107.69(12) yes
C20 . S21 . O46 . 109.08(13) yes
C22 . S21 . O46 . 107.17(13) yes
C20 . S21 . O47 . 107.02(13) yes
C22 . S21 . O47 . 107.24(13) yes
O46 . S21 . O47 . 118.22(13) yes
S21 . C22 . C23 . 117.3(2) yes
S21 . C22 . C26 . 120.6(2) yes
C23 . C22 . C26 . 121.8(3) yes
C22 . C23 . C24 . 121.3(3) yes
C22 . C23 . H231 . 119.3 no
C24 . C23 . H231 . 119.4 no
C23 . C24 . C25 . 117.2(3) yes
C23 . C24 . C48 . 123.4(3) yes
C25 . C24 . C48 . 119.4(3) yes
C24 . C25 . C1 . 122.0(3) yes
C24 . C25 . H251 . 119.0 no
C1 . C25 . H251 . 119.0 no
C1 . C26 . C22 . 116.8(2) yes
C1 . C26 . O52 . 123.7(2) yes
C22 . C26 . O52 . 119.5(2) yes
C16 . C27 . C20 . 117.2(2) yes
C16 . C27 . O56 . 121.1(2) yes
C20 . C27 . O56 . 121.3(2) yes
C10 . C28 . C14 . 116.7(2) yes
C10 . C28 . O60 . 121.3(2) yes
C14 . C28 . O60 . 121.8(2) yes
C11 . S29 . C7 . 98.64(13) yes
C11 . S29 . O64 . 106.17(14) yes
C7 . S29 . O64 . 104.64(14) yes
C5 . C32 . C33 . 107.8(3) yes
C5 . C32 . C34 . 111.5(3) yes
C33 . C32 . C34 . 107.5(3) yes
C5 . C32 . C35 . 109.4(3) yes
C33 . C32 . C35 . 111.7(3) yes
C34 . C32 . C35 . 108.9(3) yes
C32 . C33 . H331 . 110.1 no
C32 . C33 . H332 . 108.4 no
H331 . C33 . H332 . 109.5 no
C32 . C33 . H333 . 109.9 no
H331 . C33 . H333 . 109.5 no
H332 . C33 . H333 . 109.5 no
C32 . C34 . H341 . 109.4 no
C32 . C34 . H342 . 109.4 no
H341 . C34 . H342 . 109.5 no
C32 . C34 . H343 . 109.6 no
H341 . C34 . H343 . 109.5 no
H342 . C34 . H343 . 109.5 no
C32 . C35 . H351 . 109.5 no
C32 . C35 . H352 . 109.0 no
H351 . C35 . H352 . 109.5 no
C32 . C35 . H353 . 109.9 no
H351 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.5 no
C12 . C36 . C37 . 110.9(2) yes
C12 . C36 . C38 . 109.3(3) yes
C37 . C36 . C38 . 106.5(3) yes
C12 . C36 . C39 . 111.9(3) yes
C37 . C36 . C39 . 107.0(3) yes
C38 . C36 . C39 . 111.2(3) yes
C36 . C37 . H371 . 109.8 no
C36 . C37 . H372 . 110.4 no
H371 . C37 . H372 . 109.5 no
C36 . C37 . H373 . 108.1 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
C36 . C38 . H381 . 109.9 no
C36 . C38 . H382 . 108.7 no
H381 . C38 . H382 . 109.5 no
C36 . C38 . H383 . 109.8 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.5 no
C36 . C39 . H391 . 109.9 no
C36 . C39 . H392 . 109.2 no
H391 . C39 . H392 . 109.5 no
C36 . C39 . H393 . 109.3 no
H391 . C39 . H393 . 109.5 no
H392 . C39 . H393 . 109.5 no
C18 . C42 . C43 . 110.3(3) yes
C18 . C42 . C44 . 107.9(2) yes
C43 . C42 . C44 . 110.1(3) yes
C18 . C42 . C45 . 112.1(3) yes
C43 . C42 . C45 . 108.3(3) yes
C44 . C42 . C45 . 108.1(3) yes
C42 . C43 . H431 . 109.3 no
C42 . C43 . H432 . 110.0 no
H431 . C43 . H432 . 109.5 no
C42 . C43 . H433 . 109.1 no
H431 . C43 . H433 . 109.5 no
H432 . C43 . H433 . 109.5 no
C42 . C44 . H441 . 109.1 no
C42 . C44 . H442 . 110.7 no
H441 . C44 . H442 . 109.5 no
C42 . C44 . H443 . 108.6 no
H441 . C44 . H443 . 109.5 no
H442 . C44 . H443 . 109.5 no
C42 . C45 . H451 . 109.4 no
C42 . C45 . H452 . 109.4 no
H451 . C45 . H452 . 109.5 no
C42 . C45 . H453 . 109.6 no
H451 . C45 . H453 . 109.5 no
H452 . C45 . H453 . 109.5 no
C24 . C48 . C49 . 109.6(3) yes
C24 . C48 . C50 . 108.3(3) yes
C49 . C48 . C50 . 109.3(4) yes
C24 . C48 . C51 . 111.5(3) yes
C49 . C48 . C51 . 109.1(4) yes
C50 . C48 . C51 . 109.0(4) yes
C48 . C49 . H491 . 109.3 no
C48 . C49 . H492 . 109.6 no
H491 . C49 . H492 . 109.5 no
C48 . C49 . H493 . 109.5 no
H491 . C49 . H493 . 109.5 no
H492 . C49 . H493 . 109.5 no
C48 . C50 . H501 . 109.9 no
C48 . C50 . H502 . 110.2 no
H501 . C50 . H502 . 109.5 no
C48 . C50 . H503 . 108.4 no
H501 . C50 . H503 . 109.5 no
H502 . C50 . H503 . 109.5 no
C48 . C51 . H511 . 109.8 no
C48 . C51 . H512 . 108.7 no
H511 . C51 . H512 . 109.5 no
C48 . C51 . H513 . 109.8 no
H511 . C51 . H513 . 109.5 no
H512 . C51 . H513 . 109.5 no
C26 . O52 . C53 . 114.5(2) yes
O52 . C53 . C54 . 108.4(2) yes
O52 . C53 . H531 . 109.6 no
C54 . C53 . H531 . 109.4 no
O52 . C53 . H532 . 110.0 no
C54 . C53 . H532 . 109.9 no
H531 . C53 . H532 . 109.5 no
C53 . C54 . C55 . 110.2(3) yes
C53 . C54 . H541 . 109.6 no
C55 . C54 . H541 . 109.4 no
C53 . C54 . H542 . 109.1 no
C55 . C54 . H542 . 109.0 no
H541 . C54 . H542 . 109.5 no
C54 . C55 . H551 . 110.3 no
C54 . C55 . H552 . 108.9 no
H551 . C55 . H552 . 109.5 no
C54 . C55 . H553 . 109.3 no
H551 . C55 . H553 . 109.5 no
H552 . C55 . H553 . 109.5 no
C27 . O56 . C57 . 115.0(2) yes
O56 . C57 . C58 . 108.0(2) yes
O56 . C57 . H571 . 110.1 no
C58 . C57 . H571 . 110.0 no
O56 . C57 . H572 . 109.4 no
C58 . C57 . H572 . 109.8 no
H571 . C57 . H572 . 109.5 no
C57 . C58 . C59 . 114.0(3) yes
C57 . C58 . H581 . 108.4 no
C59 . C58 . H581 . 107.1 no
C57 . C58 . H582 . 108.6 no
C59 . C58 . H582 . 109.2 no
H581 . C58 . H582 . 109.5 no
C58 . C59 . H591 . 110.4 no
C58 . C59 . H592 . 110.1 no
H591 . C59 . H592 . 109.5 no
C58 . C59 . H593 . 107.9 no
H591 . C59 . H593 . 109.5 no
H592 . C59 . H593 . 109.5 no
C28 . O60 . C61 . 118.5(6) yes
C28 . O60 . C161 . 112.8(6) yes
O60 . C61 . C62 . 105.9(4) yes
O60 . C61 . H611 . 110.4 no
C62 . C61 . H611 . 109.0 no
O60 . C61 . H612 . 111.0 no
C62 . C61 . H612 . 111.0 no
H611 . C61 . H612 . 109.5 no
C61 . C62 . C63 . 107.2(5) yes
C61 . C62 . H621 . 111.2 no
C63 . C62 . H621 . 112.3 no
C61 . C62 . H622 . 109.2 no
C63 . C62 . H622 . 107.4 no
H621 . C62 . H622 . 109.5 no
C62 . C63 . H631 . 110.4 no
C62 . C63 . H632 . 106.6 no
H631 . C63 . H632 . 109.5 no
C62 . C63 . H633 . 111.5 no
H631 . C63 . H633 . 109.5 no
H632 . C63 . H633 . 109.5 no
O60 . C161 . C162 . 114.2(6) yes
O60 . C161 . H1611 . 108.1 no
C162 . C161 . H1611 . 108.1 no
O60 . C161 . H1612 . 107.9 no
C162 . C161 . H1612 . 108.9 no
H1611 . C161 . H1612 . 109.5 no
C161 . C162 . C163 . 110.0(7) yes
C161 . C162 . H1621 . 109.9 no
C163 . C162 . H1621 . 108.2 no
C161 . C162 . H1622 . 109.2 no
C163 . C162 . H1622 . 110.1 no
H1621 . C162 . H1622 . 109.5 no
C162 . C163 . H1631 . 110.8 no
C162 . C163 . H1632 . 109.7 no
H1631 . C163 . H1632 . 109.5 no
C162 . C163 . H1633 . 107.8 no
H1631 . C163 . H1633 . 109.5 no
H1632 . C163 . H1633 . 109.5 no
Cl902 . C901 . Cl903 . 111.3(2) yes
Cl902 . C901 . H9011 . 109.0 no
Cl903 . C901 . H9011 . 109.2 no
Cl902 . C901 . H9012 . 108.9 no
Cl903 . C901 . H9012 . 109.0 no
H9011 . C901 . H9012 . 109.5 no
Cl905 . C904 . Cl906 . 118.2(8) yes
Cl905 . C904 . H9041 . 107.2 no
Cl906 . C904 . H9041 . 108.2 no
Cl905 . C904 . H9042 . 106.8 no
Cl906 . C904 . H9042 . 106.7 no
H9041 . C904 . H9042 . 109.5 no
Cl908 . C907 . Cl909 . 113.3(9) yes
Cl908 . C907 . H9071 . 115.2 no
Cl909 . C907 . H9071 . 115.1 no
Cl908 . C907 . H9072 . 101.7 no
Cl909 . C907 . H9072 . 99.9 no
H9071 . C907 . H9072 . 109.5 no
O910 . C911 . C912 . 114.3(8) yes
O910 . C911 . H9111 . 106.7 no
C912 . C911 . H9111 . 103.6 no
O910 . C911 . H9112 . 113.8 no
C912 . C911 . H9112 . 108.4 no
H9111 . C911 . H9112 . 109.5 no
C911 . C912 . H9121 . 112.4 no
C911 . C912 . H9122 . 110.4 no
H9121 . C912 . H9122 . 109.5 no
C911 . C912 . H9123 . 105.6 no
H9121 . C912 . H9123 . 109.5 no
H9122 . C912 . H9123 . 109.5 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
C1 . S2 . 1.783(3) yes
C1 . C25 . 1.393(4) yes
C1 . C26 . 1.403(4) yes
S2 . C3 . 1.779(3) yes
S2 . O30 . 1.432(2) yes
S2 . O31 . 1.436(2) yes
C3 . C4 . 1.389(4) yes
C3 . C8 . 1.399(4) yes
C4 . C5 . 1.391(4) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.391(4) yes
C5 . C32 . 1.540(4) yes
C6 . C7 . 1.392(4) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.379(4) yes
C7 . S29 . 1.775(3) yes
C8 . O9 . 1.361(3) yes
O9 . C10 . 1.379(3) yes
C10 . C11 . 1.391(4) yes
C10 . C28 . 1.404(4) yes
C11 . C12 . 1.422(4) yes
C11 . S29 . 1.791(3) yes
C12 . C13 . 1.388(4) yes
C12 . C36 . 1.547(4) yes
C13 . C14 . 1.390(4) yes
C13 . H131 . 0.950 no
C14 . S15 . 1.783(3) yes
C14 . C28 . 1.379(4) yes
S15 . C16 . 1.774(3) yes
S15 . O40 . 1.441(2) yes
S15 . O41 . 1.437(2) yes
C16 . C17 . 1.386(4) yes
C16 . C27 . 1.395(4) yes
C17 . C18 . 1.402(4) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.389(4) yes
C18 . C42 . 1.528(4) yes
C19 . C20 . 1.393(4) yes
C19 . H191 . 0.950 no
C20 . S21 . 1.774(3) yes
C20 . C27 . 1.389(4) yes
S21 . C22 . 1.782(3) yes
S21 . O46 . 1.434(2) yes
S21 . O47 . 1.438(2) yes
C22 . C23 . 1.389(4) yes
C22 . C26 . 1.399(4) yes
C23 . C24 . 1.387(4) yes
C23 . H231 . 0.950 no
C24 . C25 . 1.393(4) yes
C24 . C48 . 1.535(4) yes
C25 . H251 . 0.950 no
C26 . O52 . 1.357(3) yes
C27 . O56 . 1.363(3) yes
C28 . O60 . 1.351(3) yes
S29 . O64 . 1.492(3) yes
C32 . C33 . 1.542(5) yes
C32 . C34 . 1.524(5) yes
C32 . C35 . 1.510(5) yes
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C33 . H333 . 0.950 no
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C34 . H343 . 0.950 no
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C35 . H353 . 0.950 no
C36 . C37 . 1.534(4) yes
C36 . C38 . 1.531(5) yes
C36 . C39 . 1.535(5) yes
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C37 . H373 . 0.950 no
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C38 . H383 . 0.950 no
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C39 . H393 . 0.950 no
C42 . C43 . 1.527(5) yes
C42 . C44 . 1.530(5) yes
C42 . C45 . 1.531(4) yes
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C43 . H433 . 0.950 no
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C44 . H443 . 0.950 no
C45 . H451 . 0.950 no
C45 . H452 . 0.950 no
C45 . H453 . 0.950 no
C48 . C49 . 1.531(5) yes
C48 . C50 . 1.528(5) yes
C48 . C51 . 1.519(6) yes
C49 . H491 . 0.950 no
C49 . H492 . 0.950 no
C49 . H493 . 0.950 no
C50 . H501 . 0.950 no
C50 . H502 . 0.950 no
C50 . H503 . 0.950 no
C51 . H511 . 0.950 no
C51 . H512 . 0.950 no
C51 . H513 . 0.950 no
O52 . C53 . 1.456(3) yes
C53 . C54 . 1.491(4) yes
C53 . H531 . 0.950 no
C53 . H532 . 0.950 no
C54 . C55 . 1.525(5) yes
C54 . H541 . 0.950 no
C54 . H542 . 0.950 no
C55 . H551 . 0.950 no
C55 . H552 . 0.950 no
C55 . H553 . 0.950 no
O56 . C57 . 1.464(3) yes
C57 . C58 . 1.506(4) yes
C57 . H571 . 0.950 no
C57 . H572 . 0.950 no
C58 . C59 . 1.488(6) yes
C58 . H581 . 0.950 no
C58 . H582 . 0.950 no
C59 . H591 . 0.950 no
C59 . H592 . 0.950 no
C59 . H593 . 0.950 no
O60 . C61 . 1.442(4) yes
O60 . C161 . 1.453(5) yes
C61 . C62 . 1.504(5) yes
C61 . H611 . 0.950 no
C61 . H612 . 0.950 no
C62 . C63 . 1.536(5) yes
C62 . H621 . 0.950 no
C62 . H622 . 0.950 no
C63 . H631 . 0.950 no
C63 . H632 . 0.950 no
C63 . H633 . 0.950 no
C161 . C162 . 1.516(5) yes
C161 . H1611 . 0.950 no
C161 . H1612 . 0.950 no
C162 . C163 . 1.538(5) yes
C162 . H1621 . 0.950 no
C162 . H1622 . 0.950 no
C163 . H1631 . 0.950 no
C163 . H1632 . 0.950 no
C163 . H1633 . 0.950 no
C901 . Cl902 . 1.751(4) yes
C901 . Cl903 . 1.755(4) yes
C901 . H9011 . 0.950 no
C901 . H9012 . 0.950 no
C904 . Cl905 . 1.708(17) yes
C904 . Cl906 . 1.700(17) yes
C904 . H9041 . 0.950 no
C904 . H9042 . 0.950 no
C907 . Cl908 . 1.743(5) yes
C907 . Cl909 . 1.745(5) yes
C907 . H9071 . 0.950 no
C907 . H9072 . 0.950 no
O910 . C911 . 1.437(5) yes
C911 . C912 . 1.514(5) yes
C911 . H9111 . 0.950 no
C911 . H9112 . 0.950 no
C912 . H9121 . 0.950 no
C912 . H9122 . 0.950 no
C912 . H9123 . 0.950 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
C6 . H61 . O914 2_565 167 0.95 2.39 3.319(8) yes
C39 . H393 . O64 . 143 0.95 2.42 3.233(8) yes
C57 . H572 . O46 . 128 0.95 2.51 3.181(8) yes
C61 . H611 . O30 . 124 0.95 2.56 3.190(8) yes
C63 . H633 . O913 1_655 140 0.95 2.42 3.201(8) yes
C61 . H1612 . O30 . 159 1.00 2.23 3.190(8) yes
C161 . H1612 . O30 . 167 0.95 2.23 3.168(8) yes
C901 . H9011 . O40 . 174 0.95 2.44 3.386(8) yes
C901 . H9012 . O47 1_565 132 0.95 2.40 3.116(8) yes
C904 . H9042 . O64 . 165 0.95 2.14 3.067(8) yes
C907 . H9071 . O913 2_565 145 0.95 2.38 3.205(8) yes
C911 . H9111 . O30 1_455 159 0.95 2.53 3.437(8) 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 0 0 x .
-1 -1 1 x .
0 -1 1 x .
-1 2 0 x .
-1 0 2 x .
0 1 1 x .
0 1 0 x .
1 0 1 x .
