#------------------------------------------------------------------------------
#$Date: 2024-04-26 04:05:12 +0300 (Fri, 26 Apr 2024) $
#$Revision: 291362 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/85/7248542.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_7248542
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         'C43 H54 O10 S3'
_chemical_formula_sum            'C43 H54 O10 S3'
_chemical_formula_weight         827.09
_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                 91.5925(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7249(4)
_cell_length_b                   14.5795(4)
_cell_length_c                   18.6923(5)
_cell_measurement_reflns_used    9292
_cell_measurement_temperature    260
_cell_measurement_theta_max      70.09
_cell_measurement_theta_min      3.72
_cell_volume                     4283.8(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      260
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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     1.54178
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_unetI/netI     0.047
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            82765
_diffrn_reflns_theta_full        70.259
_diffrn_reflns_theta_max         70.259
_diffrn_reflns_theta_min         3.846
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.040
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1760.001
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.174
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9659
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8132
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.0011648
_refine_ls_shift/su_mean         0.0000793
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.09P)² + 2.76P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1406
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1406
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                7550
_reflns_number_total             8142
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.34
_oxford_diffrn_Wilson_scale      62.93
_oxford_refine_ls_r_factor_ref   0.0495
_oxford_refine_ls_scale          0.12716(6)
_oxford_reflns_number_all        8142
_cod_data_source_file            d4ra02524e2.cif
_cod_data_source_block           14_KM_265_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               7248542
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_oxford_refine_ls_r_factor_all   0.0496
_oxford_refine_ls_wr_factor_all  0.1408
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 0.84839(12) 0.50592(15) 0.55937(11) 0.0436 1.0000 Uani . . . . . .
C2 C 0.79721(13) 0.53086(16) 0.49260(11) 0.0462 1.0000 Uani . . . . . .
C3 C 0.84063(15) 0.54301(19) 0.42976(12) 0.0569 1.0000 Uani . . . . . .
C4 C 0.79868(15) 0.55628(18) 0.36454(12) 0.0557 1.0000 Uani . . . . . .
C5 C 0.71016(14) 0.55722(14) 0.35855(11) 0.0457 1.0000 Uani . . . . . .
C6 C 0.66574(14) 0.55157(14) 0.42181(11) 0.0445 1.0000 Uani . . . . . .
C7 C 0.70835(13) 0.54114(14) 0.48753(11) 0.0429 1.0000 Uani . . . . . .
S8 S 0.64207(3) 0.55584(3) 0.56328(3) 0.0418 1.0000 Uani . . . . . .
C9 C 0.64212(11) 0.45210(13) 0.61317(10) 0.0357 1.0000 Uani . . . . . .
C10 C 0.61038(12) 0.37642(14) 0.57585(10) 0.0386 1.0000 Uani . . . . . .
C11 C 0.60379(12) 0.29081(14) 0.60744(10) 0.0395 1.0000 Uani . . . . . .
C12 C 0.62967(13) 0.28423(14) 0.67945(10) 0.0415 1.0000 Uani . . . . . .
C13 C 0.65740(12) 0.36027(14) 0.71760(10) 0.0373 1.0000 Uani . . . . . .
S14 S 0.67077(3) 0.34597(4) 0.81249(2) 0.0438 1.0000 Uani . . . . . .
C15 C 0.76609(13) 0.40366(14) 0.83942(10) 0.0419 1.0000 Uani . . . . . .
C16 C 0.76140(14) 0.46920(16) 0.89301(11) 0.0464 1.0000 Uani . . . . . .
C17 C 0.83176(14) 0.52237(16) 0.91289(11) 0.0484 1.0000 Uani . . . . . .
C18 C 0.90486(14) 0.51095(16) 0.87339(11) 0.0486 1.0000 Uani . . . . . .
C19 C 0.90958(13) 0.44532(14) 0.81990(11) 0.0423 1.0000 Uani . . . . . .
S20 S 0.99935(3) 0.44741(4) 0.76371(3) 0.0466 1.0000 Uani . . . . . .
C21 C 0.94852(12) 0.47603(15) 0.68084(11) 0.0430 1.0000 Uani . . . . . .
C22 C 0.93517(12) 0.40656(16) 0.63163(11) 0.0460 1.0000 Uani . . . . . .
C23 C 0.88312(12) 0.41782(15) 0.56984(11) 0.0437 1.0000 Uani . . . . . .
C24 C 0.86651(13) 0.57752(15) 0.60668(12) 0.0460 1.0000 Uani . . . . . .
C25 C 0.91320(13) 0.56310(15) 0.67041(12) 0.0444 1.0000 Uani . . . . . .
C26 C 0.84071(13) 0.38698(14) 0.80398(10) 0.0409 1.0000 Uani . . . . . .
C27 C 0.66436(11) 0.44651(13) 0.68600(10) 0.0357 1.0000 Uani . . . . . .
C28 C 0.6651(6) 0.5639(6) 0.2855(6) 0.0522 0.310(13) Uani D U P 1 1 .
C29 C 0.6612(12) 0.6655(6) 0.2641(7) 0.0702 0.310(13) Uani D U P 1 1 .
C30 C 0.7125(8) 0.5099(13) 0.2283(7) 0.0683 0.310(13) Uani D U P 1 1 .
C31 C 0.5743(7) 0.5257(13) 0.2863(6) 0.0648 0.310(13) Uani D U P 1 1 .
C128 C 0.6671(7) 0.5663(7) 0.2854(7) 0.0516 0.279(12) Uani D U P 1 2 .
C129 C 0.7019(11) 0.6500(9) 0.2457(8) 0.0696 0.279(12) Uani D U P 1 2 .
C130 C 0.6890(12) 0.4796(8) 0.2427(9) 0.0738 0.279(12) Uani D U P 1 2 .
C131 C 0.5700(6) 0.5740(15) 0.2900(7) 0.0680 0.279(12) Uani D U P 1 2 .
C228 C 0.6603(5) 0.5625(4) 0.2866(5) 0.0514 0.411(7) Uani D U P 1 3 .
C229 C 0.6000(7) 0.6452(6) 0.2855(4) 0.0884 0.411(7) Uani D U P 1 3 .
C230 C 0.7199(5) 0.5656(8) 0.2228(4) 0.0732 0.411(7) Uani D U P 1 3 .
C231 C 0.6053(6) 0.4757(6) 0.2795(4) 0.0760 0.411(7) Uani D U P 1 3 .
O32 O 0.55629(10) 0.56763(12) 0.53688(9) 0.0549 1.0000 Uani . . . . . .
O33 O 0.67874(11) 0.62889(11) 0.60578(8) 0.0533 1.0000 Uani . . . . . .
C34 C 0.56905(15) 0.20608(15) 0.56729(12) 0.0486 1.0000 Uani . . . . . .
C35 C 0.5411(3) 0.2279(2) 0.49047(16) 0.0855 1.0000 Uani . . . . . .
C36 C 0.4958(2) 0.1659(3) 0.6072(2) 0.1025 1.0000 Uani . . . . . .
C37 C 0.6401(2) 0.1349(2) 0.5630(2) 0.0864 1.0000 Uani . . . . . .
O38 O 0.60233(10) 0.39463(13) 0.84480(8) 0.0558 1.0000 Uani . . . . . .
O39 O 0.67959(12) 0.24947(11) 0.82561(8) 0.0584 1.0000 Uani . . . . . .
C40 C 0.8282(3) 0.5976(4) 0.9717(3) 0.0633 0.626(5) Uani D U P 2 1 .
C41 C 0.8357(4) 0.6932(3) 0.9377(3) 0.0883 0.626(5) Uani D U P 2 1 .
C42 C 0.9031(4) 0.5842(5) 1.0250(3) 0.0971 0.626(5) Uani D U P 2 1 .
C43 C 0.7452(4) 0.5955(5) 1.0120(3) 0.0964 0.626(5) Uani D U P 2 1 .
C140 C 0.8280(4) 0.5891(6) 0.9740(5) 0.0627 0.374(5) Uani D U P 2 2 .
C141 C 0.7527(6) 0.6542(7) 0.9601(6) 0.0987 0.374(5) Uani D U P 2 2 .
C142 C 0.8201(7) 0.5377(6) 1.0452(4) 0.0907 0.374(5) Uani D U P 2 2 .
C143 C 0.9080(5) 0.6487(6) 0.9806(5) 0.0849 0.374(5) Uani D U P 2 2 .
O44 O 1.05527(10) 0.51914(13) 0.78820(9) 0.0604 1.0000 Uani . . . . . .
O45 O 1.03367(11) 0.35694(13) 0.75717(10) 0.0625 1.0000 Uani . . . . . .
C46 C 0.87438(14) 0.33273(17) 0.52101(12) 0.0503 1.0000 Uani . . . . . .
C47 C 0.79325(15) 0.32957(19) 0.47269(14) 0.0597 1.0000 Uani . . . . . .
C48 C 0.95253(16) 0.3282(2) 0.47271(15) 0.0695 1.0000 Uani . . . . . .
C49 C 0.8722(2) 0.24426(19) 0.56608(16) 0.0722 1.0000 Uani . . . . . .
O50 O 0.84326(12) 0.66604(11) 0.59038(10) 0.0593 1.0000 Uani D . . . . .
O51 O 0.92783(10) 0.62934(11) 0.71959(9) 0.0558 1.0000 Uani . . . . . .
C52 C 0.85619(17) 0.68190(19) 0.74194(17) 0.0672 1.0000 Uani . . . . . .
O53 O 0.84263(9) 0.32296(10) 0.75098(7) 0.0449 1.0000 Uani . . . . . .
C54 C 0.87370(19) 0.23284(17) 0.77322(15) 0.0642 1.0000 Uani . . . . . .
O55 O 0.69432(9) 0.51805(9) 0.72598(7) 0.0426 1.0000 Uani . . . . . .
C56 C 0.63093(16) 0.57834(17) 0.75393(14) 0.0581 1.0000 Uani . . . . . .
H31 H 0.9012 0.5403 0.4312 0.0709 1.0000 Uiso R . . . . .
H41 H 0.8291 0.5646 0.3232 0.0645 1.0000 Uiso R . . . . .
H61 H 0.6081 0.5590 0.4206 0.0552 1.0000 Uiso R . . . . .
H101 H 0.5932 0.3831 0.5279 0.0476 1.0000 Uiso R . . . . .
H121 H 0.6225 0.2269 0.7040 0.0511 1.0000 Uiso R . . . . .
H161 H 0.7077 0.4783 0.9128 0.0576 1.0000 Uiso R . . . . .
H181 H 0.9523 0.5487 0.8813 0.0590 1.0000 Uiso R . . . . .
H221 H 0.9617 0.3494 0.6387 0.0549 1.0000 Uiso R . . . . .
H351 H 0.5345 0.1724 0.4636 0.1245 1.0000 Uiso R . . . . .
H353 H 0.5801 0.2684 0.4653 0.1250 1.0000 Uiso R . . . . .
H352 H 0.4855 0.2579 0.4922 0.1258 1.0000 Uiso R . . . . .
H362 H 0.4757 0.1149 0.5798 0.1514 1.0000 Uiso R . . . . .
H361 H 0.5168 0.1465 0.6533 0.1520 1.0000 Uiso R . . . . .
H363 H 0.4513 0.2156 0.6098 0.1517 1.0000 Uiso R . . . . .
H373 H 0.6203 0.0822 0.5371 0.1280 1.0000 Uiso R . . . . .
H371 H 0.6644 0.1133 0.6086 0.1284 1.0000 Uiso R . . . . .
H372 H 0.6852 0.1616 0.5331 0.1286 1.0000 Uiso R . . . . .
H472 H 0.7854 0.2705 0.4538 0.0902 1.0000 Uiso R . . . . .
H473 H 0.7942 0.3708 0.4341 0.0906 1.0000 Uiso R . . . . .
H471 H 0.7450 0.3426 0.5010 0.0900 1.0000 Uiso R . . . . .
H481 H 0.9476 0.2736 0.4430 0.1033 1.0000 Uiso R . . . . .
H483 H 1.0041 0.3250 0.5016 0.1026 1.0000 Uiso R . . . . .
H482 H 0.9539 0.3825 0.4420 0.1030 1.0000 Uiso R . . . . .
H492 H 0.8667 0.1934 0.5320 0.1084 1.0000 Uiso R . . . . .
H491 H 0.9264 0.2368 0.5922 0.1077 1.0000 Uiso R . . . . .
H493 H 0.8233 0.2440 0.5984 0.1076 1.0000 Uiso R . . . . .
H523 H 0.8748 0.7121 0.7844 0.1000 1.0000 Uiso R . . . . .
H522 H 0.8093 0.6414 0.7503 0.0999 1.0000 Uiso R . . . . .
H521 H 0.8442 0.7243 0.7034 0.1010 1.0000 Uiso R . . . . .
H541 H 0.8805 0.1950 0.7328 0.0945 1.0000 Uiso R . . . . .
H542 H 0.9284 0.2346 0.7975 0.0954 1.0000 Uiso R . . . . .
H543 H 0.8343 0.2039 0.8032 0.0957 1.0000 Uiso R . . . . .
H563 H 0.6541 0.6202 0.7862 0.0862 1.0000 Uiso R . . . . .
H562 H 0.5893 0.5463 0.7779 0.0870 1.0000 Uiso R . . . . .
H561 H 0.6039 0.6133 0.7168 0.0860 1.0000 Uiso R . . . . .
H501 H 0.7889(12) 0.663(2) 0.584(2) 0.088(2) 1.0000 Uiso D . . . . .
H291 H 0.6334 0.6733 0.2188 0.0947 0.310(13) Uiso R . P 1 1 .
H292 H 0.7163 0.6923 0.2633 0.0947 0.310(13) Uiso R . P 1 1 .
H293 H 0.6289 0.6943 0.2999 0.0947 0.310(13) Uiso R . P 1 1 .
H301 H 0.6820 0.5168 0.1840 0.0868 0.310(13) Uiso R . P 1 1 .
H302 H 0.7661 0.5395 0.2256 0.0868 0.310(13) Uiso R . P 1 1 .
H303 H 0.7208 0.4466 0.2380 0.0868 0.310(13) Uiso R . P 1 1 .
H311 H 0.5488 0.5324 0.2399 0.0883 0.310(13) Uiso R . P 1 1 .
H312 H 0.5403 0.5556 0.3204 0.0883 0.310(13) Uiso R . P 1 1 .
H313 H 0.5789 0.4624 0.2978 0.0883 0.310(13) Uiso R . P 1 1 .
H1291 H 0.6750 0.6555 0.1997 0.0899 0.279(12) Uiso R . P 1 2 .
H1292 H 0.7617 0.6462 0.2407 0.0899 0.279(12) Uiso R . P 1 2 .
H1293 H 0.6887 0.7022 0.2737 0.0899 0.279(12) Uiso R . P 1 2 .
H1301 H 0.6637 0.4831 0.1960 0.0885 0.279(12) Uiso R . P 1 2 .
H1302 H 0.7492 0.4790 0.2394 0.0885 0.279(12) Uiso R . P 1 2 .
H1303 H 0.6709 0.4251 0.2655 0.0885 0.279(12) Uiso R . P 1 2 .
H1311 H 0.5448 0.5801 0.2435 0.0827 0.279(12) Uiso R . P 1 2 .
H1312 H 0.5550 0.6253 0.3184 0.0827 0.279(12) Uiso R . P 1 2 .
H1313 H 0.5501 0.5194 0.3116 0.0827 0.279(12) Uiso R . P 1 2 .
H2291 H 0.5691 0.6475 0.2411 0.1018 0.411(7) Uiso R . P 1 3 .
H2292 H 0.6321 0.6999 0.2917 0.1018 0.411(7) Uiso R . P 1 3 .
H2293 H 0.5613 0.6393 0.3234 0.1018 0.411(7) Uiso R . P 1 3 .
H2301 H 0.6872 0.5686 0.1794 0.0803 0.411(7) Uiso R . P 1 3 .
H2302 H 0.7536 0.6194 0.2279 0.0803 0.411(7) Uiso R . P 1 3 .
H2303 H 0.7558 0.5133 0.2221 0.0803 0.411(7) Uiso R . P 1 3 .
H2311 H 0.5733 0.4773 0.2356 0.0876 0.411(7) Uiso R . P 1 3 .
H2312 H 0.6404 0.4226 0.2807 0.0876 0.411(7) Uiso R . P 1 3 .
H2313 H 0.5676 0.4739 0.3183 0.0876 0.411(7) Uiso R . P 1 3 .
H411 H 0.8336 0.7383 0.9743 0.1091 0.626(5) Uiso R . P 2 1 .
H412 H 0.8883 0.6977 0.9141 0.1091 0.626(5) Uiso R . P 2 1 .
H413 H 0.7901 0.7029 0.9041 0.1091 0.626(5) Uiso R . P 2 1 .
H421 H 0.9022 0.6298 1.0613 0.1377 0.626(5) Uiso R . P 2 1 .
H422 H 0.9534 0.5905 0.9985 0.1377 0.626(5) Uiso R . P 2 1 .
H423 H 0.9019 0.5251 1.0464 0.1377 0.626(5) Uiso R . P 2 1 .
H431 H 0.7465 0.6427 1.0471 0.1206 0.626(5) Uiso R . P 2 1 .
H432 H 0.7380 0.5378 1.0347 0.1206 0.626(5) Uiso R . P 2 1 .
H433 H 0.6991 0.6060 0.9791 0.1206 0.626(5) Uiso R . P 2 1 .
H1411 H 0.7491 0.6967 0.9985 0.1114 0.374(5) Uiso R . P 2 2 .
H1412 H 0.7605 0.6866 0.9166 0.1114 0.374(5) Uiso R . P 2 2 .
H1413 H 0.7016 0.6195 0.9565 0.1114 0.374(5) Uiso R . P 2 2 .
H1421 H 0.8184 0.5807 1.0833 0.0983 0.374(5) Uiso R . P 2 2 .
H1422 H 0.8658 0.4961 1.0537 0.0983 0.374(5) Uiso R . P 2 2 .
H1423 H 0.7680 0.5047 1.0424 0.0983 0.374(5) Uiso R . P 2 2 .
H1431 H 0.9028 0.6888 1.0202 0.0939 0.374(5) Uiso R . P 2 2 .
H1432 H 0.9558 0.6097 0.9885 0.0939 0.374(5) Uiso R . P 2 2 .
H1433 H 0.9156 0.6836 0.9383 0.0939 0.374(5) Uiso R . P 2 2 .
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'
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
C2 . C1 . C23 . 122.0(2) yes
C2 . C1 . C24 . 116.05(19) yes
C23 . C1 . C24 . 121.61(19) yes
C1 . C2 . C3 . 117.85(19) yes
C1 . C2 . C7 . 125.95(18) yes
C3 . C2 . C7 . 116.18(19) yes
C2 . C3 . C4 . 122.0(2) yes
C2 . C3 . H31 . 119.1 no
C4 . C3 . H31 . 118.9 no
C3 . C4 . C5 . 121.5(2) yes
C3 . C4 . H41 . 120.5 no
C5 . C4 . H41 . 118.0 no
C4 . C5 . C6 . 117.06(19) yes
C4 . C5 . C28 . 120.7(4) yes
C6 . C5 . C28 . 122.2(4) yes
C4 . C5 . C6 . 117.06(19) yes
C4 . C5 . C128 . 119.6(4) yes
C6 . C5 . C128 . 123.3(4) yes
C4 . C5 . C6 . 117.06(19) yes
C4 . C5 . C228 . 123.6(3) yes
C6 . C5 . C228 . 119.3(3) yes
C5 . C6 . C7 . 121.0(2) yes
C5 . C6 . H61 . 119.6 no
C7 . C6 . H61 . 119.2 no
C2 . C7 . C6 . 121.64(19) yes
C2 . C7 . S8 . 123.89(16) yes
C6 . C7 . S8 . 114.06(16) yes
C7 . S8 . C9 . 108.70(9) yes
C7 . S8 . O32 . 107.72(10) yes
C9 . S8 . O32 . 105.62(9) yes
C7 . S8 . O33 . 106.94(9) yes
C9 . S8 . O33 . 110.23(9) yes
O32 . S8 . O33 . 117.37(10) yes
S8 . C9 . C10 . 114.66(14) yes
S8 . C9 . C27 . 123.84(15) yes
C10 . C9 . C27 . 121.24(17) yes
C9 . C10 . C11 . 122.07(17) yes
C9 . C10 . H101 . 119.2 no
C11 . C10 . H101 . 118.7 no
C10 . C11 . C12 . 116.65(18) yes
C10 . C11 . C34 . 123.04(18) yes
C12 . C11 . C34 . 120.30(18) yes
C11 . C12 . C13 . 121.38(18) yes
C11 . C12 . H121 . 118.9 no
C13 . C12 . H121 . 119.4 no
C12 . C13 . S14 . 116.34(14) yes
C12 . C13 . C27 . 122.14(17) yes
S14 . C13 . C27 . 121.03(15) yes
C13 . S14 . C15 . 107.44(9) yes
C13 . S14 . O38 . 106.87(9) yes
C15 . S14 . O38 . 106.42(10) yes
C13 . S14 . O39 . 106.95(10) yes
C15 . S14 . O39 . 109.79(10) yes
O38 . S14 . O39 . 118.86(11) yes
S14 . C15 . C16 . 117.94(16) yes
S14 . C15 . C26 . 120.00(15) yes
C16 . C15 . C26 . 121.93(19) yes
C15 . C16 . C17 . 121.2(2) yes
C15 . C16 . H161 . 116.6 no
C17 . C16 . H161 . 122.1 no
C16 . C17 . C18 . 116.94(19) yes
C16 . C17 . C40 . 122.5(2) yes
C18 . C17 . C40 . 120.4(2) yes
C16 . C17 . C18 . 116.94(19) yes
C16 . C17 . C140 . 121.0(3) yes
C18 . C17 . C140 . 122.1(3) yes
C17 . C18 . C19 . 121.7(2) yes
C17 . C18 . H181 . 120.8 no
C19 . C18 . H181 . 117.4 no
C18 . C19 . S20 . 118.15(16) yes
C18 . C19 . C26 . 120.97(19) yes
S20 . C19 . C26 . 120.31(16) yes
C19 . S20 . C21 . 100.00(9) yes
C19 . S20 . O44 . 108.24(10) yes
C21 . S20 . O44 . 111.41(10) yes
C19 . S20 . O45 . 109.94(11) yes
C21 . S20 . O45 . 107.71(11) yes
O44 . S20 . O45 . 118.05(11) yes
S20 . C21 . C22 . 117.77(17) yes
S20 . C21 . C25 . 120.24(16) yes
C22 . C21 . C25 . 121.41(19) yes
C21 . C22 . C23 . 122.4(2) yes
C21 . C22 . H221 . 119.9 no
C23 . C22 . H221 . 117.7 no
C1 . C23 . C22 . 115.8(2) yes
C1 . C23 . C46 . 128.56(19) yes
C22 . C23 . C46 . 115.6(2) yes
C1 . C24 . C25 . 121.5(2) yes
C1 . C24 . O50 . 121.00(19) yes
C25 . C24 . O50 . 117.4(2) yes
C24 . C25 . C21 . 116.9(2) yes
C24 . C25 . O51 . 123.3(2) yes
C21 . C25 . O51 . 119.73(19) yes
C19 . C26 . C15 . 116.85(18) yes
C19 . C26 . O53 . 122.50(18) yes
C15 . C26 . O53 . 120.29(18) yes
C9 . C27 . C13 . 116.38(17) yes
C9 . C27 . O55 . 124.32(17) yes
C13 . C27 . O55 . 119.26(17) yes
C5 . C28 . C29 . 108.0(7) yes
C5 . C28 . C30 . 111.7(8) yes
C29 . C28 . C30 . 109.2(8) yes
C5 . C28 . C31 . 112.2(7) yes
C29 . C28 . C31 . 108.8(7) yes
C30 . C28 . C31 . 106.9(7) yes
C28 . C29 . H291 . 111.3 no
C28 . C29 . H292 . 111.8 no
H291 . C29 . H292 . 109.5 no
C28 . C29 . H293 . 105.2 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.5 no
C28 . C30 . H301 . 108.1 no
C28 . C30 . H302 . 104.6 no
H301 . C30 . H302 . 109.5 no
C28 . C30 . H303 . 115.5 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 109.5 no
C28 . C31 . H311 . 109.0 no
C28 . C31 . H312 . 112.5 no
H311 . C31 . H312 . 109.5 no
C28 . C31 . H313 . 106.9 no
H311 . C31 . H313 . 109.5 no
H312 . C31 . H313 . 109.5 no
C5 . C128 . C129 . 110.4(8) yes
C5 . C128 . C130 . 107.2(8) yes
C129 . C128 . C130 . 108.3(8) yes
C5 . C128 . C131 . 112.1(8) yes
C129 . C128 . C131 . 109.7(8) yes
C130 . C128 . C131 . 109.1(8) yes
C128 . C129 . H1291 . 110.3 no
C128 . C129 . H1292 . 111.6 no
H1291 . C129 . H1292 . 109.5 no
C128 . C129 . H1293 . 106.5 no
H1291 . C129 . H1293 . 109.5 no
H1292 . C129 . H1293 . 109.5 no
C128 . C130 . H1301 . 109.8 no
C128 . C130 . H1302 . 106.2 no
H1301 . C130 . H1302 . 109.5 no
C128 . C130 . H1303 . 112.3 no
H1301 . C130 . H1303 . 109.5 no
H1302 . C130 . H1303 . 109.5 no
C128 . C131 . H1311 . 110.2 no
C128 . C131 . H1312 . 110.7 no
H1311 . C131 . H1312 . 109.5 no
C128 . C131 . H1313 . 107.6 no
H1311 . C131 . H1313 . 109.5 no
H1312 . C131 . H1313 . 109.5 no
C5 . C228 . C229 . 110.6(5) yes
C5 . C228 . C230 . 111.9(5) yes
C229 . C228 . C230 . 110.9(6) yes
C5 . C228 . C231 . 107.9(5) yes
C229 . C228 . C231 . 107.4(6) yes
C230 . C228 . C231 . 108.1(6) yes
C228 . C229 . H2291 . 109.9 no
C228 . C229 . H2292 . 109.4 no
H2291 . C229 . H2292 . 109.5 no
C228 . C229 . H2293 . 109.1 no
H2291 . C229 . H2293 . 109.5 no
H2292 . C229 . H2293 . 109.5 no
C228 . C230 . H2301 . 109.7 no
C228 . C230 . H2302 . 107.3 no
H2301 . C230 . H2302 . 109.5 no
C228 . C230 . H2303 . 111.3 no
H2301 . C230 . H2303 . 109.5 no
H2302 . C230 . H2303 . 109.5 no
C228 . C231 . H2311 . 109.7 no
C228 . C231 . H2312 . 110.1 no
H2311 . C231 . H2312 . 109.5 no
C228 . C231 . H2313 . 108.5 no
H2311 . C231 . H2313 . 109.5 no
H2312 . C231 . H2313 . 109.5 no
C11 . C34 . C35 . 112.4(2) yes
C11 . C34 . C36 . 109.64(19) yes
C35 . C34 . C36 . 110.1(3) yes
C11 . C34 . C37 . 108.72(19) yes
C35 . C34 . C37 . 106.6(2) yes
C36 . C34 . C37 . 109.3(3) yes
C34 . C35 . H351 . 110.0 no
C34 . C35 . H353 . 114.2 no
H351 . C35 . H353 . 108.5 no
C34 . C35 . H352 . 107.3 no
H351 . C35 . H352 . 108.1 no
H353 . C35 . H352 . 108.6 no
C34 . C36 . H362 . 106.5 no
C34 . C36 . H361 . 108.1 no
H362 . C36 . H361 . 110.9 no
C34 . C36 . H363 . 106.5 no
H362 . C36 . H363 . 111.5 no
H361 . C36 . H363 . 113.1 no
C34 . C37 . H373 . 110.1 no
C34 . C37 . H371 . 116.2 no
H373 . C37 . H371 . 107.4 no
C34 . C37 . H372 . 107.3 no
H373 . C37 . H372 . 104.9 no
H371 . C37 . H372 . 110.4 no
C17 . C40 . C41 . 110.0(4) yes
C17 . C40 . C42 . 109.1(4) yes
C41 . C40 . C42 . 108.5(5) yes
C17 . C40 . C43 . 112.5(4) yes
C41 . C40 . C43 . 107.4(5) yes
C42 . C40 . C43 . 109.2(5) yes
C40 . C41 . H411 . 109.0 no
C40 . C41 . H412 . 109.4 no
H411 . C41 . H412 . 109.5 no
C40 . C41 . H413 . 110.0 no
H411 . C41 . H413 . 109.5 no
H412 . C41 . H413 . 109.5 no
C40 . C42 . H421 . 110.4 no
C40 . C42 . H422 . 106.5 no
H421 . C42 . H422 . 109.5 no
C40 . C42 . H423 . 111.4 no
H421 . C42 . H423 . 109.5 no
H422 . C42 . H423 . 109.5 no
C40 . C43 . H431 . 108.9 no
C40 . C43 . H432 . 110.6 no
H431 . C43 . H432 . 109.5 no
C40 . C43 . H433 . 109.0 no
H431 . C43 . H433 . 109.5 no
H432 . C43 . H433 . 109.5 no
C17 . C140 . C141 . 108.6(6) yes
C17 . C140 . C142 . 110.4(6) yes
C141 . C140 . C142 . 111.6(7) yes
C17 . C140 . C143 . 112.2(6) yes
C141 . C140 . C143 . 106.9(7) yes
C142 . C140 . C143 . 107.0(6) yes
C140 . C141 . H1411 . 109.7 no
C140 . C141 . H1412 . 109.5 no
H1411 . C141 . H1412 . 109.5 no
C140 . C141 . H1413 . 109.2 no
H1411 . C141 . H1413 . 109.5 no
H1412 . C141 . H1413 . 109.5 no
C140 . C142 . H1421 . 109.4 no
C140 . C142 . H1422 . 112.1 no
H1421 . C142 . H1422 . 109.5 no
C140 . C142 . H1423 . 106.8 no
H1421 . C142 . H1423 . 109.5 no
H1422 . C142 . H1423 . 109.5 no
C140 . C143 . H1431 . 108.9 no
C140 . C143 . H1432 . 108.5 no
H1431 . C143 . H1432 . 109.5 no
C140 . C143 . H1433 . 111.0 no
H1431 . C143 . H1433 . 109.5 no
H1432 . C143 . H1433 . 109.5 no
C23 . C46 . C47 . 115.37(19) yes
C23 . C46 . C48 . 108.66(19) yes
C47 . C46 . C48 . 108.3(2) yes
C23 . C46 . C49 . 110.62(19) yes
C47 . C46 . C49 . 105.4(2) yes
C48 . C46 . C49 . 108.3(2) yes
C46 . C47 . H472 . 110.3 no
C46 . C47 . H473 . 113.6 no
H472 . C47 . H473 . 107.6 no
C46 . C47 . H471 . 109.1 no
H472 . C47 . H471 . 107.0 no
H473 . C47 . H471 . 109.1 no
C46 . C48 . H481 . 108.4 no
C46 . C48 . H483 . 110.2 no
H481 . C48 . H483 . 109.4 no
C46 . C48 . H482 . 109.9 no
H481 . C48 . H482 . 109.2 no
H483 . C48 . H482 . 109.7 no
C46 . C49 . H492 . 106.3 no
C46 . C49 . H491 . 109.6 no
H492 . C49 . H491 . 107.5 no
C46 . C49 . H493 . 111.4 no
H492 . C49 . H493 . 109.7 no
H491 . C49 . H493 . 112.2 no
C24 . O50 . H501 . 104(2) no
C25 . O51 . C52 . 117.43(18) yes
O51 . C52 . H523 . 105.4 no
O51 . C52 . H522 . 109.4 no
H523 . C52 . H522 . 111.8 no
O51 . C52 . H521 . 105.3 no
H523 . C52 . H521 . 112.2 no
H522 . C52 . H521 . 112.3 no
C26 . O53 . C54 . 115.10(16) yes
O53 . C54 . H541 . 110.0 no
O53 . C54 . H542 . 113.5 no
H541 . C54 . H542 . 105.9 no
O53 . C54 . H543 . 110.5 no
H541 . C54 . H543 . 107.7 no
H542 . C54 . H543 . 108.8 no
C27 . O55 . C56 . 115.80(16) yes
O55 . C56 . H563 . 112.0 no
O55 . C56 . H562 . 111.9 no
H563 . C56 . H562 . 106.7 no
O55 . C56 . H561 . 111.3 no
H563 . C56 . H561 . 106.4 no
H562 . C56 . H561 . 108.3 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 . C2 . 1.510(3) yes
C1 . C23 . 1.407(3) yes
C1 . C24 . 1.393(3) yes
C2 . C3 . 1.386(3) yes
C2 . C7 . 1.406(3) yes
C3 . C4 . 1.384(3) yes
C3 . H31 . 0.953 no
C4 . C5 . 1.393(3) yes
C4 . H41 . 0.928 no
C5 . C6 . 1.392(3) yes
C5 . C28 . 1.524(12) yes
C5 . C6 . 1.392(3) yes
C5 . C128 . 1.515(13) yes
C5 . C6 . 1.392(3) yes
C5 . C228 . 1.539(9) yes
C6 . C7 . 1.391(3) yes
C6 . H61 . 0.913 no
C7 . S8 . 1.794(2) yes
S8 . C9 . 1.7768(19) yes
S8 . O32 . 1.4338(16) yes
S8 . O33 . 1.4395(17) yes
C9 . C10 . 1.391(3) yes
C9 . C27 . 1.398(3) yes
C10 . C11 . 1.386(3) yes
C10 . H101 . 0.934 no
C11 . C12 . 1.399(3) yes
C11 . C34 . 1.538(3) yes
C12 . C13 . 1.382(3) yes
C12 . H121 . 0.962 no
C13 . S14 . 1.7925(18) yes
C13 . C27 . 1.395(3) yes
S14 . C15 . 1.779(2) yes
S14 . O38 . 1.4361(17) yes
S14 . O39 . 1.4342(17) yes
C15 . C16 . 1.388(3) yes
C15 . C26 . 1.385(3) yes
C16 . C17 . 1.393(3) yes
C16 . H161 . 0.940 no
C17 . C18 . 1.393(3) yes
C17 . C40 . 1.555(6) yes
C17 . C18 . 1.393(3) yes
C17 . C140 . 1.502(10) yes
C18 . C19 . 1.388(3) yes
C18 . H181 . 0.936 no
C19 . S20 . 1.783(2) yes
C19 . C26 . 1.403(3) yes
S20 . C21 . 1.773(2) yes
S20 . O44 . 1.4332(17) yes
S20 . O45 . 1.4316(18) yes
C21 . C22 . 1.380(3) yes
C21 . C25 . 1.397(3) yes
C22 . C23 . 1.407(3) yes
C22 . H221 . 0.939 no
C23 . C46 . 1.544(3) yes
C24 . C25 . 1.398(3) yes
C24 . O50 . 1.373(3) yes
C25 . O51 . 1.349(3) yes
C26 . O53 . 1.362(2) yes
C27 . O55 . 1.360(2) yes
C28 . C29 . 1.535(5) yes
C28 . C30 . 1.537(5) yes
C28 . C31 . 1.533(5) yes
C29 . H291 . 0.950 no
C29 . H292 . 0.950 no
C29 . H293 . 0.950 no
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C30 . H303 . 0.950 no
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
C31 . H313 . 0.950 no
C128 . C129 . 1.537(5) yes
C128 . C130 . 1.538(5) yes
C128 . C131 . 1.536(5) yes
C129 . H1291 . 0.950 no
C129 . H1292 . 0.950 no
C129 . H1293 . 0.950 no
C130 . H1301 . 0.950 no
C130 . H1302 . 0.950 no
C130 . H1303 . 0.950 no
C131 . H1311 . 0.950 no
C131 . H1312 . 0.950 no
C131 . H1313 . 0.950 no
C228 . C229 . 1.534(5) yes
C228 . C230 . 1.537(5) yes
C228 . C231 . 1.536(5) yes
C229 . H2291 . 0.950 no
C229 . H2292 . 0.950 no
C229 . H2293 . 0.950 no
C230 . H2301 . 0.950 no
C230 . H2302 . 0.950 no
C230 . H2303 . 0.950 no
C231 . H2311 . 0.950 no
C231 . H2312 . 0.950 no
C231 . H2313 . 0.950 no
C34 . C35 . 1.524(4) yes
C34 . C36 . 1.508(4) yes
C34 . C37 . 1.529(4) yes
C35 . H351 . 0.957 no
C35 . H353 . 0.981 no
C35 . H352 . 0.979 no
C36 . H362 . 0.953 no
C36 . H361 . 0.956 no
C36 . H363 . 1.010 no
C37 . H373 . 0.956 no
C37 . H371 . 0.976 no
C37 . H372 . 0.994 no
C40 . C41 . 1.538(4) yes
C40 . C42 . 1.533(4) yes
C40 . C43 . 1.526(4) 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
C140 . C141 . 1.535(5) yes
C140 . C142 . 1.536(5) yes
C140 . C143 . 1.532(5) yes
C141 . H1411 . 0.950 no
C141 . H1412 . 0.950 no
C141 . H1413 . 0.950 no
C142 . H1421 . 0.950 no
C142 . H1422 . 0.950 no
C142 . H1423 . 0.950 no
C143 . H1431 . 0.950 no
C143 . H1432 . 0.950 no
C143 . H1433 . 0.950 no
C46 . C47 . 1.543(3) yes
C46 . C48 . 1.546(3) yes
C46 . C49 . 1.541(4) yes
C47 . H472 . 0.938 no
C47 . H473 . 0.939 no
C47 . H471 . 0.956 no
C48 . H481 . 0.973 no
C48 . H483 . 0.963 no
C48 . H482 . 0.979 no
C49 . H492 . 0.979 no
C49 . H491 . 0.976 no
C49 . H493 . 0.992 no
O50 . H501 . 0.861(18) no
O51 . C52 . 1.434(3) yes
C52 . H523 . 0.946 no
C52 . H522 . 0.962 no
C52 . H521 . 0.964 no
O53 . C54 . 1.458(3) yes
C54 . H541 . 0.943 no
C54 . H542 . 0.961 no
C54 . H543 . 0.946 no
O55 . C56 . 1.438(3) yes
C56 . H563 . 0.925 no
C56 . H562 . 0.930 no
C56 . H561 . 0.951 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
C52 . H522 . O55 . 159 0.96 2.58 3.498(3) yes
C54 . H543 . O39 . 128 0.95 2.57 3.241(7) yes
C56 . H562 . O38 . 129 0.93 2.55 3.210(3) yes
O50 . H501 . O33 . 156(3) 0.861(18) 1.86(2) 2.667(7) yes
C41 . H411 . O50 3_565 168 0.95 2.58 3.514(7) yes
