#------------------------------------------------------------------------------
#$Date: 2024-04-26 04:05:12 +0300 (Fri, 26 Apr 2024) $
#$Revision: 291362 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/85/7248543.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_7248543
loop_
_publ_author_name
'Mamleev, Kamil'
'Čejka, Jan'
'Eigner, Václav'
'Krupička, Martin'
'Dvořáková, Hana'
'Lhoták, Pavel'
_publ_section_title
;
 Reactivity of phenoxathiin-based thiacalixarenes towards C-nucleophiles
;
_journal_issue                   19
_journal_name_full               'RSC Advances'
_journal_page_first              13463
_journal_page_last               13473
_journal_paper_doi               10.1039/D4RA02524E
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C47 H62 O12 S4, C H2 Cl2'
_chemical_formula_sum            'C48 H64 Cl2 O12 S4'
_chemical_formula_weight         1032.20
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2024-02-29 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.165(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.3670(13)
_cell_length_b                   9.5552(6)
_cell_length_c                   25.7750(15)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    180
_cell_measurement_theta_max      68.50
_cell_measurement_theta_min      2.96
_cell_volume                     5179.8(5)
_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 0.993
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex4'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_unetI/netI     0.073
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            95073
_diffrn_reflns_theta_full        67.339
_diffrn_reflns_theta_max         68.714
_diffrn_reflns_theta_min         3.484
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.117
_exptl_absorpt_correction_T_max  0.62
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.155
_refine_diff_density_max         1.17
_refine_diff_density_min         -1.12
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         9530
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0901
_refine_ls_shift/su_max          0.0020267
_refine_ls_shift/su_mean         0.0000717
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.16P)² +15.48P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2637
_refine_ls_wR_factor_gt          0.2577
_refine_ls_wR_factor_ref         0.2637
_reflns_limit_h_max              25
_reflns_limit_h_min              -25
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                8644
_reflns_number_total             9531
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.00
_oxford_diffrn_Wilson_scale      160.99
_oxford_refine_ls_r_factor_ref   0.0945
_oxford_refine_ls_scale          0.08011(4)
_oxford_reflns_number_all        9531
_cod_data_source_file            d4ra02524e2.cif
_cod_data_source_block           13_KM_253_3B_1
_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 
;
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7248543
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_oxford_refine_ls_r_factor_all   0.0945
_oxford_refine_ls_wr_factor_all  0.2637
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-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_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.7164(2) 0.5221(5) 0.67258(16) 0.0390 1.0000 Uani . . . . . .
S2 S 0.71965(6) 0.38388(13) 0.72034(4) 0.0477 1.0000 Uani . . . . . .
C3 C 0.6989(2) 0.2134(5) 0.68672(17) 0.0403 1.0000 Uani . . . . . .
C4 C 0.6388(2) 0.1452(5) 0.70122(18) 0.0437 1.0000 Uani . . . . . .
C5 C 0.5787(2) 0.1741(5) 0.6617(2) 0.0451 1.0000 Uani . . . . . .
C6 C 0.58296(19) 0.1870(5) 0.61123(19) 0.0426 1.0000 Uani . . . . . .
C7 C 0.64481(18) 0.1930(4) 0.59432(17) 0.0362 1.0000 Uani . . . . . .
C8 C 0.69829(18) 0.2143(4) 0.62880(15) 0.0337 1.0000 Uani . . . . . .
O9 O 0.75616(12) 0.2375(3) 0.61633(10) 0.0337 1.0000 Uani . . . . . .
C10 C 0.76357(17) 0.2665(4) 0.56525(15) 0.0304 1.0000 Uani . . . . . .
C11 C 0.71914(17) 0.2439(4) 0.51939(15) 0.0307 1.0000 Uani . . . . . .
C12 C 0.73315(18) 0.2814(5) 0.46930(16) 0.0368 1.0000 Uani . . . . . .
C13 C 0.7904(2) 0.3493(5) 0.46988(16) 0.0386 1.0000 Uani . . . . . .
C14 C 0.83417(18) 0.3708(4) 0.51581(15) 0.0338 1.0000 Uani . . . . . .
S15 S 0.90594(4) 0.45989(12) 0.50957(4) 0.0384 1.0000 Uani . . . . . .
C16 C 0.91677(19) 0.5881(4) 0.56044(15) 0.0350 1.0000 Uani . . . . . .
C17 C 0.97446(18) 0.5905(5) 0.59441(15) 0.0365 1.0000 Uani . . . . . .
C18 C 0.98430(18) 0.6812(5) 0.63748(16) 0.0398 1.0000 Uani . . . . . .
C19 C 0.93351(19) 0.7633(5) 0.64595(17) 0.0407 1.0000 Uani . . . . . .
C20 C 0.87551(18) 0.7594(4) 0.61152(16) 0.0362 1.0000 Uani . . . . . .
S21 S 0.81082(5) 0.85447(11) 0.62819(4) 0.0403 1.0000 Uani . . . . . .
C22 C 0.75287(19) 0.7243(4) 0.63367(16) 0.0362 1.0000 Uani . . . . . .
C23 C 0.69395(19) 0.7406(4) 0.60157(16) 0.0373 1.0000 Uani . . . . . .
C24 C 0.64486(19) 0.6476(4) 0.60487(17) 0.0372 1.0000 Uani . . . . . .
C25 C 0.6566(2) 0.5396(5) 0.64132(17) 0.0388 1.0000 Uani . . . . . .
C26 C 0.76652(19) 0.6133(5) 0.66936(16) 0.0369 1.0000 Uani . . . . . .
C27 C 0.86630(18) 0.6732(4) 0.56738(15) 0.0356 1.0000 Uani . . . . . .
C28 C 0.82307(18) 0.3257(4) 0.56374(15) 0.0338 1.0000 Uani . . . . . .
S29 S 0.64532(4) 0.16969(11) 0.52755(4) 0.0363 1.0000 Uani . . . . . .
O30 O 0.7831(2) 0.3665(5) 0.74758(19) 0.0819 1.0000 Uani . . . . . .
O31 O 0.6701(2) 0.4145(4) 0.75016(14) 0.0655 1.0000 Uani . . . . . .
C32 C 0.6497(2) -0.0137(5) 0.70894(19) 0.0499 1.0000 Uani . . . . . .
C33 C 0.6864(3) -0.0516(7) 0.7625(2) 0.0697 1.0000 Uani . . . . . .
C34 C 0.6888(3) -0.2018(7) 0.7749(3) 0.0735 1.0000 Uani . . . . . .
C35 C 0.7227(5) -0.2374(9) 0.8295(3) 0.1018 1.0000 Uani . . . . . .
C36 C 0.5145(2) 0.1837(5) 0.68119(19) 0.0563 1.0000 Uani D . . . . .
C37 C 0.4595(3) 0.1899(11) 0.6329(3) 0.0642 0.606(8) Uani D U P 1 1 .
C38 C 0.5018(4) 0.0552(9) 0.7133(4) 0.0756 0.606(8) Uani D U P 1 1 .
C39 C 0.5149(4) 0.3208(8) 0.7118(4) 0.0699 0.606(8) Uani D U P 1 1 .
C137 C 0.4733(5) 0.0563(11) 0.6626(5) 0.0631 0.394(8) Uani D U P 1 2 .
C138 C 0.5257(6) 0.1804(16) 0.7423(3) 0.0718 0.394(8) Uani D U P 1 2 .
C139 C 0.4809(6) 0.3237(10) 0.6661(6) 0.0691 0.394(8) Uani D U P 1 2 .
C40 C 0.6911(2) 0.2601(6) 0.41355(17) 0.0523 1.0000 Uani . . . . . .
C41 C 0.7333(3) 0.2643(8) 0.37082(19) 0.0705 1.0000 Uani . . . . . .
C42 C 0.6568(3) 0.1180(8) 0.4068(2) 0.0745 1.0000 Uani . . . . . .
C43 C 0.6428(3) 0.3802(8) 0.4025(2) 0.0674 1.0000 Uani . . . . . .
O44 O 0.89457(15) 0.5286(4) 0.45921(12) 0.0498 1.0000 Uani . . . . . .
O45 O 0.95713(14) 0.3620(4) 0.52089(13) 0.0498 1.0000 Uani . . . . . .
C46 C 1.04715(19) 0.6829(6) 0.67664(17) 0.0607 1.0000 Uani D U . . . .
C47 C 1.1022(3) 0.7055(11) 0.6472(3) 0.0799 0.771(8) Uani D U P 2 1 .
C48 C 1.0504(3) 0.8042(9) 0.7161(3) 0.0779 0.771(8) Uani D U P 2 1 .
C49 C 1.0551(5) 0.5436(9) 0.7064(4) 0.1049 0.771(8) Uani D U P 2 1 .
C147 C 1.0730(11) 0.8334(12) 0.6786(10) 0.0855 0.229(8) Uani D U P 2 2 .
C148 C 1.0360(10) 0.644(3) 0.7323(4) 0.0765 0.229(8) Uani D U P 2 2 .
C149 C 1.0978(8) 0.582(2) 0.6626(8) 0.0692 0.229(8) Uani D U P 2 2 .
O50 O 0.78464(15) 0.9451(3) 0.58502(14) 0.0509 1.0000 Uani . . . . . .
O51 O 0.83125(15) 0.9160(4) 0.67933(14) 0.0518 1.0000 Uani . . . . . .
C52 C 0.5800(2) 0.6700(5) 0.56937(19) 0.0437 1.0000 Uani . . . . . .
C53 C 0.5892(3) 0.6787(6) 0.5120(2) 0.0603 1.0000 Uani . . . . . .
C54 C 0.5338(2) 0.5510(5) 0.5741(2) 0.0578 1.0000 Uani . . . . . .
C55 C 0.5515(2) 0.8064(6) 0.5857(3) 0.0617 1.0000 Uani . . . . . .
O56 O 0.82707(14) 0.5963(4) 0.69579(12) 0.0449 1.0000 Uani . . . . . .
C57 C 0.8419(3) 0.6442(7) 0.7487(2) 0.0604 1.0000 Uani . . . . . .
O58 O 0.80739(14) 0.6608(4) 0.53653(12) 0.0455 1.0000 Uani . . . . . .
C59 C 0.7931(3) 0.7511(8) 0.4911(2) 0.0783 1.0000 Uani . . . . . .
O60 O 0.86567(14) 0.3522(4) 0.60855(11) 0.0460 1.0000 Uani . . . . . .
C61 C 0.8977(3) 0.2325(8) 0.6347(3) 0.0841 1.0000 Uani . . . . . .
O62 O 0.59389(14) 0.2499(4) 0.49911(13) 0.0542 1.0000 Uani . . . . . .
O63 O 0.64637(17) 0.0216(4) 0.51819(14) 0.0557 1.0000 Uani . . . . . .
C901 C 0.9440(6) 0.6265(13) 0.9446(5) 0.1375 1.0000 Uani . . . . . .
Cl902 Cl 0.9117(3) 0.6599(6) 0.88079(17) 0.2468 1.0000 Uani . . . . . .
Cl903 Cl 0.9078(2) 0.4857(4) 0.9735(3) 0.2208 1.0000 Uani . . . . . .
H31 H 0.7327 0.1523 0.7008 0.0463 1.0000 Uiso R . . . . .
H41 H 0.6330 0.1825 0.7342 0.0507 1.0000 Uiso R . . . . .
H61 H 0.5452 0.1924 0.5855 0.0496 1.0000 Uiso R . . . . .
H131 H 0.8004 0.3827 0.4376 0.0430 1.0000 Uiso R . . . . .
H171 H 1.0076 0.5295 0.5885 0.0415 1.0000 Uiso R . . . . .
H191 H 0.9384 0.8233 0.6758 0.0460 1.0000 Uiso R . . . . .
H231 H 0.6869 0.8161 0.5772 0.0420 1.0000 Uiso R . . . . .
H251 H 0.6234 0.4759 0.6447 0.0443 1.0000 Uiso R . . . . .
H321 H 0.6733 -0.0456 0.6833 0.0586 1.0000 Uiso R . . . . .
H322 H 0.6097 -0.0598 0.7040 0.0586 1.0000 Uiso R . . . . .
H331 H 0.7287 -0.0182 0.7652 0.0799 1.0000 Uiso R . . . . .
H332 H 0.6664 -0.0062 0.7880 0.0799 1.0000 Uiso R . . . . .
H341 H 0.7103 -0.2470 0.7503 0.0814 1.0000 Uiso R . . . . .
H342 H 0.6465 -0.2361 0.7709 0.0814 1.0000 Uiso R . . . . .
H351 H 0.7230 -0.3357 0.8349 0.1186 1.0000 Uiso R . . . . .
H352 H 0.7652 -0.2040 0.8338 0.1186 1.0000 Uiso R . . . . .
H353 H 0.7014 -0.1930 0.8544 0.1186 1.0000 Uiso R . . . . .
H371 H 0.4196 0.1960 0.6442 0.0805 0.606(8) Uiso R . P 1 1 .
H372 H 0.4653 0.2699 0.6123 0.0805 0.606(8) Uiso R . P 1 1 .
H373 H 0.4605 0.1079 0.6122 0.0805 0.606(8) Uiso R . P 1 1 .
H381 H 0.4619 0.0659 0.7243 0.1044 0.606(8) Uiso R . P 1 1 .
H382 H 0.5344 0.0455 0.7433 0.1044 0.606(8) Uiso R . P 1 1 .
H383 H 0.5008 -0.0257 0.6917 0.1044 0.606(8) Uiso R . P 1 1 .
H391 H 0.4760 0.3309 0.7245 0.1073 0.606(8) Uiso R . P 1 1 .
H392 H 0.5493 0.3199 0.7408 0.1073 0.606(8) Uiso R . P 1 1 .
H393 H 0.5200 0.3969 0.6892 0.1073 0.606(8) Uiso R . P 1 1 .
H1371 H 0.4340 0.0641 0.6748 0.0729 0.394(8) Uiso R . P 1 2 .
H1372 H 0.4941 -0.0276 0.6757 0.0729 0.394(8) Uiso R . P 1 2 .
H1373 H 0.4655 0.0544 0.6251 0.0729 0.394(8) Uiso R . P 1 2 .
H1381 H 0.4859 0.1866 0.7538 0.0892 0.394(8) Uiso R . P 1 2 .
H1382 H 0.5518 0.2569 0.7562 0.0892 0.394(8) Uiso R . P 1 2 .
H1383 H 0.5460 0.0950 0.7544 0.0892 0.394(8) Uiso R . P 1 2 .
H1391 H 0.4416 0.3265 0.6785 0.0925 0.394(8) Uiso R . P 1 2 .
H1392 H 0.5075 0.3974 0.6818 0.0925 0.394(8) Uiso R . P 1 2 .
H1393 H 0.4733 0.3345 0.6289 0.0925 0.394(8) Uiso R . P 1 2 .
H411 H 0.7081 0.2511 0.3369 0.0853 1.0000 Uiso R . . . . .
H412 H 0.7547 0.3516 0.3718 0.0853 1.0000 Uiso R . . . . .
H413 H 0.7636 0.1909 0.3778 0.0853 1.0000 Uiso R . . . . .
H421 H 0.6325 0.1117 0.3723 0.0859 1.0000 Uiso R . . . . .
H422 H 0.6869 0.0439 0.4122 0.0859 1.0000 Uiso R . . . . .
H423 H 0.6294 0.1112 0.4320 0.0859 1.0000 Uiso R . . . . .
H431 H 0.6170 0.3683 0.3687 0.0792 1.0000 Uiso R . . . . .
H432 H 0.6649 0.4667 0.4034 0.0792 1.0000 Uiso R . . . . .
H433 H 0.6167 0.3801 0.4287 0.0792 1.0000 Uiso R . . . . .
H471 H 1.1411 0.7055 0.6715 0.0985 0.771(8) Uiso R . P 2 1 .
H472 H 1.0974 0.7921 0.6288 0.0985 0.771(8) Uiso R . P 2 1 .
H473 H 1.1023 0.6312 0.6227 0.0985 0.771(8) Uiso R . P 2 1 .
H481 H 1.0900 0.8003 0.7396 0.0967 0.771(8) Uiso R . P 2 1 .
H482 H 1.0468 0.8912 0.6980 0.0967 0.771(8) Uiso R . P 2 1 .
H483 H 1.0167 0.7954 0.7355 0.0967 0.771(8) Uiso R . P 2 1 .
H491 H 1.0937 0.5403 0.7311 0.1321 0.771(8) Uiso R . P 2 1 .
H492 H 1.0202 0.5351 0.7244 0.1321 0.771(8) Uiso R . P 2 1 .
H493 H 1.0542 0.4687 0.6820 0.1321 0.771(8) Uiso R . P 2 1 .
H1471 H 1.1119 0.8294 0.7029 0.0911 0.229(8) Uiso R . P 2 2 .
H1472 H 1.0428 0.8860 0.6933 0.0911 0.229(8) Uiso R . P 2 2 .
H1473 H 1.0800 0.8769 0.6469 0.0911 0.229(8) Uiso R . P 2 2 .
H1481 H 1.0749 0.6437 0.7568 0.0823 0.229(8) Uiso R . P 2 2 .
H1482 H 1.0057 0.7000 0.7455 0.0823 0.229(8) Uiso R . P 2 2 .
H1483 H 1.0205 0.5510 0.7271 0.0823 0.229(8) Uiso R . P 2 2 .
H1491 H 1.1355 0.5858 0.6883 0.0814 0.229(8) Uiso R . P 2 2 .
H1492 H 1.1061 0.6175 0.6301 0.0814 0.229(8) Uiso R . P 2 2 .
H1493 H 1.0837 0.4878 0.6580 0.0814 0.229(8) Uiso R . P 2 2 .
H531 H 0.5491 0.6927 0.4900 0.0686 1.0000 Uiso R . . . . .
H532 H 0.6165 0.7548 0.5078 0.0686 1.0000 Uiso R . . . . .
H533 H 0.6075 0.5941 0.5023 0.0686 1.0000 Uiso R . . . . .
H541 H 0.4945 0.5694 0.5516 0.0678 1.0000 Uiso R . . . . .
H542 H 0.5272 0.5438 0.6094 0.0678 1.0000 Uiso R . . . . .
H543 H 0.5509 0.4656 0.5639 0.0678 1.0000 Uiso R . . . . .
H551 H 0.5112 0.8213 0.5640 0.0734 1.0000 Uiso R . . . . .
H552 H 0.5464 0.8008 0.6215 0.0734 1.0000 Uiso R . . . . .
H553 H 0.5790 0.8819 0.5815 0.0734 1.0000 Uiso R . . . . .
H571 H 0.8854 0.6259 0.7624 0.0681 1.0000 Uiso R . . . . .
H572 H 0.8343 0.7421 0.7496 0.0681 1.0000 Uiso R . . . . .
H573 H 0.8160 0.5972 0.7696 0.0681 1.0000 Uiso R . . . . .
H591 H 0.7510 0.7350 0.4729 0.0924 1.0000 Uiso R . . . . .
H592 H 0.7974 0.8463 0.5017 0.0924 1.0000 Uiso R . . . . .
H593 H 0.8224 0.7305 0.4684 0.0924 1.0000 Uiso R . . . . .
H611 H 0.9262 0.2619 0.6653 0.1105 1.0000 Uiso R . . . . .
H612 H 0.9209 0.1870 0.6113 0.1105 1.0000 Uiso R . . . . .
H613 H 0.8674 0.1694 0.6445 0.1105 1.0000 Uiso R . . . . .
H9011 H 0.9877 0.6042 0.9466 0.1566 1.0000 Uiso R . . . . .
H9012 H 0.9402 0.7091 0.9643 0.1566 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 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 0.3639 0.7018 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 . 113.8(3) yes
S2 . C1 . C26 . 124.2(3) yes
C25 . C1 . C26 . 121.7(4) yes
C1 . S2 . C3 . 110.3(2) yes
C1 . S2 . O30 . 110.0(2) yes
C3 . S2 . O30 . 104.8(3) yes
C1 . S2 . O31 . 105.8(2) yes
C3 . S2 . O31 . 106.7(2) yes
O30 . S2 . O31 . 119.1(3) yes
S2 . C3 . C4 . 113.4(3) yes
S2 . C3 . C8 . 114.9(3) yes
C4 . C3 . C8 . 112.6(4) yes
S2 . C3 . H31 . 104.9 no
C4 . C3 . H31 . 104.9 no
C8 . C3 . H31 . 104.9 no
C3 . C4 . C5 . 113.7(4) yes
C3 . C4 . C32 . 109.5(4) yes
C5 . C4 . C32 . 110.9(4) yes
C3 . C4 . H41 . 107.7 no
C5 . C4 . H41 . 107.7 no
C32 . C4 . H41 . 107.1 no
C4 . C5 . C6 . 118.7(4) yes
C4 . C5 . C36 . 119.2(4) yes
C6 . C5 . C36 . 122.2(4) yes
C5 . C6 . C7 . 121.2(4) yes
C5 . C6 . H61 . 119.5 no
C7 . C6 . H61 . 119.3 no
C6 . C7 . C8 . 121.3(4) yes
C6 . C7 . S29 . 117.0(3) yes
C8 . C7 . S29 . 121.7(3) yes
C3 . C8 . C7 . 121.4(4) yes
C3 . C8 . O9 . 113.1(3) yes
C7 . C8 . O9 . 125.4(4) yes
C8 . O9 . C10 . 121.6(3) yes
O9 . C10 . C11 . 126.9(3) yes
O9 . C10 . C28 . 111.4(3) yes
C11 . C10 . C28 . 121.6(3) yes
C10 . C11 . C12 . 120.6(3) yes
C10 . C11 . S29 . 116.5(3) yes
C12 . C11 . S29 . 122.8(3) yes
C11 . C12 . C13 . 115.9(3) yes
C11 . C12 . C40 . 128.4(3) yes
C13 . C12 . C40 . 115.7(4) yes
C12 . C13 . C14 . 122.7(4) yes
C12 . C13 . H131 . 118.9 no
C14 . C13 . H131 . 118.4 no
C13 . C14 . S15 . 117.0(3) yes
C13 . C14 . C28 . 121.7(3) yes
S15 . C14 . C28 . 121.3(3) yes
C14 . S15 . C16 . 105.29(18) yes
C14 . S15 . O44 . 106.76(18) yes
C16 . S15 . O44 . 109.3(2) yes
C14 . S15 . O45 . 107.9(2) yes
C16 . S15 . O45 . 107.75(19) yes
O44 . S15 . O45 . 119.0(2) yes
S15 . C16 . C17 . 117.6(3) yes
S15 . C16 . C27 . 119.7(3) yes
C17 . C16 . C27 . 122.4(4) yes
C16 . C17 . C18 . 120.5(4) yes
C16 . C17 . H171 . 119.7 no
C18 . C17 . H171 . 119.8 no
C17 . C18 . C19 . 117.7(4) yes
C17 . C18 . C46 . 121.5(4) yes
C19 . C18 . C46 . 120.7(4) yes
C18 . C19 . C20 . 121.2(4) yes
C18 . C19 . H191 . 119.4 no
C20 . C19 . H191 . 119.4 no
C19 . C20 . S21 . 118.5(3) yes
C19 . C20 . C27 . 121.3(4) yes
S21 . C20 . C27 . 119.9(3) yes
C20 . S21 . C22 . 104.19(19) yes
C20 . S21 . O50 . 109.5(2) yes
C22 . S21 . O50 . 107.49(19) yes
C20 . S21 . O51 . 107.97(19) yes
C22 . S21 . O51 . 108.4(2) yes
O50 . S21 . O51 . 118.3(2) yes
S21 . C22 . C23 . 116.4(3) yes
S21 . C22 . C26 . 121.0(3) yes
C23 . C22 . C26 . 122.6(4) yes
C22 . C23 . C24 . 120.5(4) yes
C22 . C23 . H231 . 120.0 no
C24 . C23 . H231 . 119.5 no
C23 . C24 . C25 . 118.0(4) yes
C23 . C24 . C52 . 119.2(4) yes
C25 . C24 . C52 . 122.8(4) yes
C1 . C25 . C24 . 121.1(4) yes
C1 . C25 . H251 . 119.5 no
C24 . C25 . H251 . 119.4 no
C22 . C26 . C1 . 116.0(4) yes
C22 . C26 . O56 . 119.2(4) yes
C1 . C26 . O56 . 124.6(4) yes
C20 . C27 . C16 . 116.9(3) yes
C20 . C27 . O58 . 120.6(4) yes
C16 . C27 . O58 . 122.0(4) yes
C10 . C28 . C14 . 117.1(3) yes
C10 . C28 . O60 . 121.8(3) yes
C14 . C28 . O60 . 120.7(3) yes
C11 . S29 . C7 . 103.14(18) yes
C11 . S29 . O62 . 110.09(19) yes
C7 . S29 . O62 . 107.5(2) yes
C11 . S29 . O63 . 109.5(2) yes
C7 . S29 . O63 . 107.2(2) yes
O62 . S29 . O63 . 118.3(2) yes
C4 . C32 . C33 . 113.4(4) yes
C4 . C32 . H321 . 108.2 no
C33 . C32 . H321 . 107.8 no
C4 . C32 . H322 . 109.1 no
C33 . C32 . H322 . 108.8 no
H321 . C32 . H322 . 109.5 no
C32 . C33 . C34 . 115.3(6) yes
C32 . C33 . H331 . 108.8 no
C34 . C33 . H331 . 108.4 no
C32 . C33 . H332 . 107.4 no
C34 . C33 . H332 . 107.3 no
H331 . C33 . H332 . 109.5 no
C33 . C34 . C35 . 114.7(7) yes
C33 . C34 . H341 . 107.5 no
C35 . C34 . H341 . 108.2 no
C33 . C34 . H342 . 108.4 no
C35 . C34 . H342 . 108.5 no
H341 . C34 . H342 . 109.5 no
C34 . C35 . H351 . 110.5 no
C34 . C35 . H352 . 109.1 no
H351 . C35 . H352 . 109.5 no
C34 . C35 . H353 . 108.8 no
H351 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.5 no
C5 . C36 . C37 . 109.3(4) yes
C5 . C36 . C38 . 112.4(5) yes
C37 . C36 . C38 . 106.3(5) yes
C5 . C36 . C39 . 107.1(4) yes
C37 . C36 . C39 . 108.4(5) yes
C38 . C36 . C39 . 113.2(6) yes
C5 . C36 . C137 . 110.3(6) yes
C5 . C36 . C138 . 110.1(6) yes
C137 . C36 . C138 . 106.2(6) yes
C5 . C36 . C139 . 111.9(6) yes
C137 . C36 . C139 . 113.3(7) yes
C138 . C36 . C139 . 104.8(7) yes
C36 . C37 . H371 . 110.4 no
C36 . C37 . H372 . 108.8 no
H371 . C37 . H372 . 109.5 no
C36 . C37 . H373 . 109.2 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
C36 . C38 . H381 . 109.3 no
C36 . C38 . H382 . 110.1 no
H381 . C38 . H382 . 109.5 no
C36 . C38 . H383 . 109.0 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.5 no
C36 . C39 . H391 . 109.8 no
C36 . C39 . H392 . 109.4 no
H391 . C39 . H392 . 109.5 no
C36 . C39 . H393 . 109.2 no
H391 . C39 . H393 . 109.5 no
H392 . C39 . H393 . 109.5 no
C36 . C137 . H1371 . 109.1 no
C36 . C137 . H1372 . 110.6 no
H1371 . C137 . H1372 . 109.5 no
C36 . C137 . H1373 . 108.7 no
H1371 . C137 . H1373 . 109.5 no
H1372 . C137 . H1373 . 109.5 no
C36 . C138 . H1381 . 109.2 no
C36 . C138 . H1382 . 110.0 no
H1381 . C138 . H1382 . 109.5 no
C36 . C138 . H1383 . 109.2 no
H1381 . C138 . H1383 . 109.5 no
H1382 . C138 . H1383 . 109.5 no
C36 . C139 . H1391 . 110.0 no
C36 . C139 . H1392 . 108.6 no
H1391 . C139 . H1392 . 109.5 no
C36 . C139 . H1393 . 109.8 no
H1391 . C139 . H1393 . 109.5 no
H1392 . C139 . H1393 . 109.5 no
C12 . C40 . C41 . 109.9(4) yes
C12 . C40 . C42 . 113.7(4) yes
C41 . C40 . C42 . 105.6(5) yes
C12 . C40 . C43 . 109.3(4) yes
C41 . C40 . C43 . 107.8(5) yes
C42 . C40 . C43 . 110.3(5) yes
C40 . C41 . H411 . 110.2 no
C40 . C41 . H412 . 110.1 no
H411 . C41 . H412 . 109.5 no
C40 . C41 . H413 . 108.1 no
H411 . C41 . H413 . 109.5 no
H412 . C41 . H413 . 109.5 no
C40 . C42 . H421 . 109.4 no
C40 . C42 . H422 . 110.2 no
H421 . C42 . H422 . 109.5 no
C40 . C42 . H423 . 108.8 no
H421 . C42 . H423 . 109.5 no
H422 . C42 . H423 . 109.5 no
C40 . C43 . H431 . 110.0 no
C40 . C43 . H432 . 109.3 no
H431 . C43 . H432 . 109.5 no
C40 . C43 . H433 . 109.1 no
H431 . C43 . H433 . 109.5 no
H432 . C43 . H433 . 109.5 no
C18 . C46 . C47 . 109.7(4) yes
C18 . C46 . C48 . 112.1(4) yes
C47 . C46 . C48 . 106.0(5) yes
C18 . C46 . C49 . 109.2(4) yes
C47 . C46 . C49 . 110.2(6) yes
C48 . C46 . C49 . 109.7(6) yes
C18 . C46 . C147 . 107.4(9) yes
C18 . C46 . C148 . 110.5(9) yes
C147 . C46 . C148 . 108.0(9) yes
C18 . C46 . C149 . 114.2(8) yes
C147 . C46 . C149 . 109.2(8) yes
C148 . C46 . C149 . 107.3(8) yes
C46 . C47 . H471 . 109.5 no
C46 . C47 . H472 . 110.3 no
H471 . C47 . H472 . 109.5 no
C46 . C47 . H473 . 108.6 no
H471 . C47 . H473 . 109.5 no
H472 . C47 . H473 . 109.5 no
C46 . C48 . H481 . 108.9 no
C46 . C48 . H482 . 110.2 no
H481 . C48 . H482 . 109.5 no
C46 . C48 . H483 . 109.4 no
H481 . C48 . H483 . 109.5 no
H482 . C48 . H483 . 109.5 no
C46 . C49 . H491 . 111.8 no
C46 . C49 . H492 . 106.9 no
H491 . C49 . H492 . 109.5 no
C46 . C49 . H493 . 109.7 no
H491 . C49 . H493 . 109.5 no
H492 . C49 . H493 . 109.5 no
C46 . C147 . H1471 . 104.6 no
C46 . C147 . H1472 . 104.0 no
H1471 . C147 . H1472 . 109.5 no
C46 . C147 . H1473 . 119.5 no
H1471 . C147 . H1473 . 109.5 no
H1472 . C147 . H1473 . 109.5 no
C46 . C148 . H1481 . 111.2 no
C46 . C148 . H1482 . 115.2 no
H1481 . C148 . H1482 . 109.5 no
C46 . C148 . H1483 . 101.7 no
H1481 . C148 . H1483 . 109.5 no
H1482 . C148 . H1483 . 109.5 no
C46 . C149 . H1491 . 111.0 no
C46 . C149 . H1492 . 103.5 no
H1491 . C149 . H1492 . 109.5 no
C46 . C149 . H1493 . 113.8 no
H1491 . C149 . H1493 . 109.5 no
H1492 . C149 . H1493 . 109.5 no
C24 . C52 . C53 . 109.1(4) yes
C24 . C52 . C54 . 112.2(4) yes
C53 . C52 . C54 . 108.3(4) yes
C24 . C52 . C55 . 108.4(4) yes
C53 . C52 . C55 . 110.2(4) yes
C54 . C52 . C55 . 108.6(4) yes
C52 . C53 . H531 . 109.1 no
C52 . C53 . H532 . 109.7 no
H531 . C53 . H532 . 109.5 no
C52 . C53 . H533 . 109.6 no
H531 . C53 . H533 . 109.5 no
H532 . C53 . H533 . 109.5 no
C52 . C54 . H541 . 109.2 no
C52 . C54 . H542 . 109.8 no
H541 . C54 . H542 . 109.5 no
C52 . C54 . H543 . 109.4 no
H541 . C54 . H543 . 109.5 no
H542 . C54 . H543 . 109.5 no
C52 . C55 . H551 . 109.2 no
C52 . C55 . H552 . 109.8 no
H551 . C55 . H552 . 109.5 no
C52 . C55 . H553 . 109.4 no
H551 . C55 . H553 . 109.5 no
H552 . C55 . H553 . 109.5 no
C26 . O56 . C57 . 118.3(4) yes
O56 . C57 . H571 . 109.5 no
O56 . C57 . H572 . 109.2 no
H571 . C57 . H572 . 109.5 no
O56 . C57 . H573 . 109.7 no
H571 . C57 . H573 . 109.5 no
H572 . C57 . H573 . 109.5 no
C27 . O58 . C59 . 117.4(4) yes
O58 . C59 . H591 . 110.5 no
O58 . C59 . H592 . 110.1 no
H591 . C59 . H592 . 109.5 no
O58 . C59 . H593 . 107.8 no
H591 . C59 . H593 . 109.5 no
H592 . C59 . H593 . 109.5 no
C28 . O60 . C61 . 116.2(4) yes
O60 . C61 . H611 . 109.6 no
O60 . C61 . H612 . 109.0 no
H611 . C61 . H612 . 109.5 no
O60 . C61 . H613 . 109.8 no
H611 . C61 . H613 . 109.5 no
H612 . C61 . H613 . 109.5 no
Cl902 . C901 . Cl903 . 114.5(7) yes
Cl902 . C901 . H9011 . 108.8 no
Cl903 . C901 . H9011 . 107.7 no
Cl902 . C901 . H9012 . 107.7 no
Cl903 . C901 . H9012 . 108.6 no
H9011 . C901 . H9012 . 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 . 1.799(4) yes
C1 . C25 . 1.396(6) yes
C1 . C26 . 1.394(6) yes
S2 . C3 . 1.861(5) yes
S2 . O30 . 1.423(4) yes
S2 . O31 . 1.444(4) yes
C3 . C4 . 1.544(6) yes
C3 . C8 . 1.491(6) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.517(7) yes
C4 . C32 . 1.544(6) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.326(7) yes
C5 . C36 . 1.544(6) yes
C6 . C7 . 1.464(5) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.334(6) yes
C7 . S29 . 1.737(4) yes
C8 . O9 . 1.350(5) yes
O9 . C10 . 1.381(4) yes
C10 . C11 . 1.396(5) yes
C10 . C28 . 1.398(5) yes
C11 . C12 . 1.422(6) yes
C11 . S29 . 1.775(4) yes
C12 . C13 . 1.383(6) yes
C12 . C40 . 1.567(6) yes
C13 . C14 . 1.388(5) yes
C13 . H131 . 0.950 no
C14 . S15 . 1.786(4) yes
C14 . C28 . 1.368(6) yes
S15 . C16 . 1.779(4) yes
S15 . O44 . 1.437(3) yes
S15 . O45 . 1.430(4) yes
C16 . C17 . 1.381(5) yes
C16 . C27 . 1.387(6) yes
C17 . C18 . 1.395(6) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.387(6) yes
C18 . C46 . 1.531(5) yes
C19 . C20 . 1.392(6) yes
C19 . H191 . 0.950 no
C20 . S21 . 1.769(4) yes
C20 . C27 . 1.390(6) yes
S21 . C22 . 1.778(4) yes
S21 . O50 . 1.443(3) yes
S21 . O51 . 1.439(3) yes
C22 . C23 . 1.388(6) yes
C22 . C26 . 1.401(6) yes
C23 . C24 . 1.389(6) yes
C23 . H231 . 0.950 no
C24 . C25 . 1.389(6) yes
C24 . C52 . 1.535(5) yes
C25 . H251 . 0.950 no
C26 . O56 . 1.361(5) yes
C27 . O58 . 1.370(5) yes
C28 . O60 . 1.362(5) yes
S29 . O62 . 1.431(3) yes
S29 . O63 . 1.436(4) yes
C32 . C33 . 1.506(7) yes
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C33 . C34 . 1.469(9) yes
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C34 . C35 . 1.502(9) yes
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C35 . H353 . 0.950 no
C36 . C37 . 1.556(5) yes
C36 . C38 . 1.531(5) yes
C36 . C39 . 1.529(5) yes
C36 . C137 . 1.530(5) yes
C36 . C138 . 1.552(5) yes
C36 . C139 . 1.536(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
C137 . H1371 . 0.950 no
C137 . H1372 . 0.950 no
C137 . H1373 . 0.950 no
C138 . H1381 . 0.950 no
C138 . H1382 . 0.950 no
C138 . H1383 . 0.950 no
C139 . H1391 . 0.950 no
C139 . H1392 . 0.950 no
C139 . H1393 . 0.950 no
C40 . C41 . 1.541(7) yes
C40 . C42 . 1.538(8) yes
C40 . C43 . 1.537(9) yes
C41 . H411 . 0.950 no
C41 . H412 . 0.950 no
C41 . H413 . 0.950 no
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
C42 . H423 . 0.950 no
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C43 . H433 . 0.950 no
C46 . C47 . 1.523(4) yes
C46 . C48 . 1.536(4) yes
C46 . C49 . 1.530(5) yes
C46 . C147 . 1.538(5) yes
C46 . C148 . 1.540(5) yes
C46 . C149 . 1.539(5) yes
C47 . H471 . 0.950 no
C47 . H472 . 0.950 no
C47 . H473 . 0.950 no
C48 . H481 . 0.950 no
C48 . H482 . 0.950 no
C48 . H483 . 0.950 no
C49 . H491 . 0.950 no
C49 . H492 . 0.950 no
C49 . H493 . 0.950 no
C147 . H1471 . 0.950 no
C147 . H1472 . 0.950 no
C147 . H1473 . 0.950 no
C148 . H1481 . 0.950 no
C148 . H1482 . 0.950 no
C148 . H1483 . 0.950 no
C149 . H1491 . 0.950 no
C149 . H1492 . 0.950 no
C149 . H1493 . 0.950 no
C52 . C53 . 1.529(7) yes
C52 . C54 . 1.524(6) yes
C52 . C55 . 1.529(7) yes
C53 . H531 . 0.950 no
C53 . H532 . 0.950 no
C53 . H533 . 0.950 no
C54 . H541 . 0.950 no
C54 . H542 . 0.950 no
C54 . H543 . 0.950 no
C55 . H551 . 0.950 no
C55 . H552 . 0.950 no
C55 . H553 . 0.950 no
O56 . C57 . 1.421(6) yes
C57 . H571 . 0.950 no
C57 . H572 . 0.950 no
C57 . H573 . 0.950 no
O58 . C59 . 1.444(7) yes
C59 . H591 . 0.950 no
C59 . H592 . 0.950 no
C59 . H593 . 0.950 no
O60 . C61 . 1.438(7) yes
C61 . H611 . 0.950 no
C61 . H612 . 0.950 no
C61 . H613 . 0.950 no
C901 . Cl902 . 1.698(12) yes
C901 . Cl903 . 1.780(13) yes
C901 . H9011 . 0.950 no
C901 . H9012 . 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
C23 . H231 . O63 1_565 168 0.95 2.54 3.477(9) yes
C42 . H423 . O62 . 140 0.95 2.41 3.191(9) yes
C42 . H423 . O63 . 131 0.95 2.35 3.060(9) yes
C43 . H433 . O62 . 142 0.95 2.32 3.125(9) yes
C147 . H1471 . O30 4_756 166 0.95 2.40 3.332(9) yes
C57 . H572 . O51 . 129 0.95 2.45 3.139(9) yes
C59 . H592 . O50 . 128 0.95 2.41 3.080(9) yes
C59 . H593 . O44 . 135 0.95 2.51 3.244(9) yes
