#------------------------------------------------------------------------------
#$Date: 2025-11-29 20:14:10 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303703 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/57/1575743.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_1575743
loop_
_publ_author_name
'Kravets, Kateryna'
'Kravets, Mykola'
'Danylyuk, Oksana'
_publ_section_title
;
 Host--guest conformational adaptation in the crystal complexes of
 pentamidine and p-sulfonato-calix[n]arenes
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              6611
_journal_page_last               6622
_journal_paper_doi               10.1039/D5CE00666J
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety
'C28 H20 O16 S4, 2(C19 H26 N4 O2), 2(C3 H6 O), 6(H2 O)'
_chemical_formula_sum            'C72 H96 N8 O28 S4'
_chemical_formula_weight         1649.80
_chemical_name_common
'p-sulfonatocalix[4]arene / pentamidine / acetone host-guest complex'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-07-03 deposited with the CCDC.	2025-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.954(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.024(3)
_cell_length_b                   13.519(2)
_cell_length_c                   24.370(4)
_cell_measurement_reflns_used    5136
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      67.892
_cell_measurement_theta_min      2.195
_cell_volume                     7797(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1344
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            44737
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        65.081
_diffrn_reflns_theta_max         65.081
_diffrn_reflns_theta_min         4.867
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.863
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       plate
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         6650
_refine_ls_number_restraints     1251
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1574
_refine_ls_R_factor_gt           0.1234
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1984P)²+13.7118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3545
_refine_ls_wR_factor_ref         0.3988
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3901
_reflns_number_total             6650
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00666j1.cif
_cod_data_source_block           C4S_PT_aceton
_cod_depositor_comments
'Adding full bibliography for 1575742--1575748.cif.'
_cod_original_cell_volume        7798(2)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               1575743
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.587
_shelx_estimated_absorpt_t_max   0.964
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2Y C 0.2346(18) 0.709(3) 0.0306(17) 0.201(17) Uani 0.5 1 d D U P A -1
H2Y1 H 0.205025 0.735769 -0.003219 0.302 Uiso 0.5 1 calc R U P A -1
H2Y2 H 0.217239 0.672113 0.054933 0.302 Uiso 0.5 1 calc R U P A -1
H2Y3 H 0.257176 0.763599 0.053016 0.302 Uiso 0.5 1 calc R U P A -1
O1Y O 0.3130(9) 0.5860(15) 0.0229(10) 0.197(8) Uani 0.5 1 d D U P A -1
C3Y C 0.2587(11) 0.648(3) -0.0533(10) 0.147(9) Uani 0.5 1 d D U P A -1
H3Y1 H 0.225938 0.691715 -0.069329 0.221 Uiso 0.5 1 calc R U P A -1
H3Y2 H 0.291249 0.675925 -0.062120 0.221 Uiso 0.5 1 calc R U P A -1
H3Y3 H 0.250125 0.582446 -0.070541 0.221 Uiso 0.5 1 calc R U P A -1
C1Y C 0.2722(8) 0.6412(17) 0.0105(9) 0.138(7) Uani 0.5 1 d D U P A -1
O1W O 0.0353(4) 0.6153(11) 0.2242(4) 0.152(6) Uani 0.818(16) 1 d . . P B 1
O3W O 0.0718(3) 1.0866(9) -0.2498(4) 0.135(4) Uani 0.818(16) 1 d . . P B 1
O1WA O 0.0303(9) 0.714(3) 0.2243(9) 0.078(11) Uani 0.182(16) 1 d . . P B 2
O3B O 0.0671(19) 0.988(4) -0.2636(19) 0.133(16) Uiso 0.182(16) 1 d . . P B 2
O2W O 0.1272(4) 1.2123(8) -0.1522(5) 0.108(4) Uani 0.583(15) 1 d . . P C 1
O2WA O 0.0992(8) 1.2566(14) -0.2136(10) 0.168(10) Uani 0.417(15) 1 d . . P C 2
O1S O 0.250000 1.2102(8) 0.000000 0.124(3) Uani 1 2 d DS T P . .
C1S C 0.250000 1.2970(9) 0.000000 0.083(3) Uani 1 2 d DS T P . .
C2S C 0.3026(4) 1.3518(11) 0.0062(4) 0.143(4) Uani 1 1 d D . . . .
H2S1 H 0.295052 1.423064 0.005296 0.215 Uiso 1 1 calc R U . . .
H2S2 H 0.331137 1.334455 0.043173 0.215 Uiso 1 1 calc R U . . .
H2S3 H 0.316458 1.334455 -0.025823 0.215 Uiso 1 1 calc R U . . .
N1X N 0.5629(14) 0.545(2) 0.1067(11) 0.103(7) Uani 0.552(12) 1 d D U P D 1
H1X1 H 0.573754 0.493271 0.129863 0.124 Uiso 0.552(12) 1 calc R U P D 1
H1X2 H 0.547461 0.596024 0.117861 0.124 Uiso 0.552(12) 1 calc R U P D 1
N2X N 0.5927(11) 0.4682(15) 0.0391(12) 0.103(6) Uani 0.552(12) 1 d D U P D 1
H2X1 H 0.603547 0.416888 0.062272 0.123 Uiso 0.552(12) 1 calc R U P D 1
H2X2 H 0.597305 0.468210 0.004834 0.123 Uiso 0.552(12) 1 calc R U P D 1
O1X O 0.5090(6) 0.8839(12) -0.0825(6) 0.104(4) Uani 0.552(12) 1 d D U P D 1
O2X O 0.3537(5) 1.1972(9) -0.1812(7) 0.090(3) Uani 0.552(12) 1 d D U P D 1
C1X C 0.5698(10) 0.5445(17) 0.0557(10) 0.091(5) Uani 0.552(12) 1 d D U P D 1
C2X C 0.5516(8) 0.6309(14) 0.0173(8) 0.084(4) Uani 0.552(12) 1 d D U P D 1
C3X C 0.5467(8) 0.7216(15) 0.0391(8) 0.085(4) Uani 0.552(12) 1 d D U P D 1
H3X H 0.553420 0.727054 0.079678 0.101 Uiso 0.552(12) 1 calc R U P D 1
C4X C 0.5327(6) 0.8055(14) 0.0061(8) 0.090(4) Uani 0.552(12) 1 d D U P D 1
H4X H 0.530088 0.867938 0.023012 0.108 Uiso 0.552(12) 1 calc R U P D 1
C5X C 0.5224(7) 0.7953(15) -0.0533(8) 0.093(4) Uani 0.552(12) 1 d D U P D 1
C6X C 0.5267(7) 0.7059(15) -0.0774(8) 0.096(4) Uani 0.552(12) 1 d D U P D 1
H6X H 0.519043 0.700417 -0.118094 0.115 Uiso 0.552(12) 1 calc R U P D 1
C7X C 0.5417(9) 0.6257(15) -0.0436(8) 0.096(4) Uani 0.552(12) 1 d D U P D 1
H7X H 0.545809 0.564158 -0.060606 0.116 Uiso 0.552(12) 1 calc R U P D 1
C8X C 0.4928(6) 0.8872(15) -0.1468(7) 0.101(4) Uani 0.552(12) 1 d D U P D 1
H8X1 H 0.520175 0.848549 -0.159633 0.121 Uiso 0.552(12) 1 calc R U P D 1
H8X2 H 0.454943 0.857099 -0.164273 0.121 Uiso 0.552(12) 1 calc R U P D 1
C9X C 0.4918(9) 0.9901(17) -0.1666(10) 0.113(5) Uani 0.552(12) 1 d D U P D 1
H9X1 H 0.479464 0.990157 -0.209502 0.136 Uiso 0.552(12) 1 calc R U P D 1
H9X2 H 0.530838 1.016120 -0.152498 0.136 Uiso 0.552(12) 1 calc R U P D 1
C10X C 0.4539(5) 1.0610(14) -0.1474(8) 0.103(4) Uani 0.552(12) 1 d D U P D 1
H10A H 0.460394 1.129273 -0.158375 0.124 Uiso 0.552(12) 1 calc R U P D 1
H10B H 0.464081 1.058553 -0.104582 0.124 Uiso 0.552(12) 1 calc R U P D 1
C11X C 0.3914(5) 1.0354(11) -0.1746(7) 0.095(4) Uani 0.552(12) 1 d D U P D 1
H11A H 0.381788 1.036696 -0.217359 0.115 Uiso 0.552(12) 1 calc R U P D 1
H11B H 0.385289 0.967117 -0.163321 0.115 Uiso 0.552(12) 1 calc R U P D 1
C12X C 0.3533(7) 1.1008(10) -0.1585(8) 0.101(4) Uani 0.552(12) 1 d D U P D 1
H12A H 0.314501 1.073550 -0.173227 0.121 Uiso 0.552(12) 1 calc R U P D 1
H12B H 0.364483 1.104329 -0.115682 0.121 Uiso 0.552(12) 1 calc R U P D 1
C13X C 0.3126(8) 1.2641(14) -0.1773(11) 0.082(4) Uani 0.552(12) 1 d D U P D 1
C14X C 0.2744(9) 1.2419(18) -0.1467(11) 0.089(4) Uani 0.552(12) 1 d D U P D 1
H14X H 0.277643 1.182566 -0.124964 0.106 Uiso 0.552(12) 1 calc R U P D 1
C15X C 0.2330(9) 1.3090(18) -0.1500(12) 0.086(4) Uani 0.552(12) 1 d D U P D 1
H15X H 0.205501 1.293377 -0.132164 0.103 Uiso 0.552(12) 1 calc R U P D 1
C16X C 0.2292(14) 1.399(2) -0.1781(18) 0.083(4) Uani 0.552(12) 1 d D U P D 1
C17X C 0.2652(14) 1.412(2) -0.2104(18) 0.089(5) Uani 0.552(12) 1 d D U P D 1
H17X H 0.259533 1.467371 -0.235736 0.107 Uiso 0.552(12) 1 calc R U P D 1
C18X C 0.3081(12) 1.3490(18) -0.2072(15) 0.085(5) Uani 0.552(12) 1 d D U P D 1
H18X H 0.334857 1.364553 -0.226068 0.102 Uiso 0.552(12) 1 calc R U P D 1
C19X C 0.1837(8) 1.4662(17) -0.1815(14) 0.081(4) Uani 0.552(12) 1 d D U P D 1
N3X N 0.1393(9) 1.434(2) -0.1660(15) 0.108(7) Uani 0.552(12) 1 d D U P D 1
H3X1 H 0.115755 1.477461 -0.159415 0.129 Uiso 0.552(12) 1 calc R U P D 1
H3X2 H 0.134094 1.370656 -0.162465 0.129 Uiso 0.552(12) 1 calc R U P D 1
N4X N 0.1890(16) 1.5603(19) -0.186(2) 0.097(8) Uani 0.552(12) 1 d D U P D 1
H4X1 H 0.164358 1.600724 -0.178885 0.116 Uiso 0.552(12) 1 calc R U P D 1
H4X2 H 0.217195 1.584266 -0.195834 0.116 Uiso 0.552(12) 1 calc R U P D 1
N1A N 0.5666(12) 0.519(2) 0.1079(11) 0.085(7) Uani 0.448(12) 1 d D U P D 2
H1A1 H 0.571873 0.465644 0.129755 0.102 Uiso 0.448(12) 1 calc R U P D 2
H1A2 H 0.552364 0.572688 0.118102 0.102 Uiso 0.448(12) 1 calc R U P D 2
N2A N 0.6016(17) 0.439(2) 0.0437(14) 0.108(8) Uani 0.448(12) 1 d D U P D 2
H2A1 H 0.607191 0.384593 0.064849 0.129 Uiso 0.448(12) 1 calc R U P D 2
H2A2 H 0.610245 0.440130 0.011520 0.129 Uiso 0.448(12) 1 calc R U P D 2
O1A O 0.5248(7) 0.8503(13) -0.0816(7) 0.092(4) Uani 0.448(12) 1 d D U P D 2
O2A O 0.3715(7) 1.2228(12) -0.1883(9) 0.102(4) Uani 0.448(12) 1 d D U P D 2
C1A C 0.5800(13) 0.5183(17) 0.0604(9) 0.080(5) Uani 0.448(12) 1 d D U P D 2
C2A C 0.5655(10) 0.6053(16) 0.0221(10) 0.083(4) Uani 0.448(12) 1 d D U P D 2
C3A C 0.5601(10) 0.6969(16) 0.0425(9) 0.076(4) Uani 0.448(12) 1 d D U P D 2
H3A H 0.564715 0.704023 0.082582 0.091 Uiso 0.448(12) 1 calc R U P D 2
C4A C 0.5485(8) 0.7792(16) 0.0084(8) 0.084(4) Uani 0.448(12) 1 d D U P D 2
H4A H 0.547748 0.843381 0.024044 0.101 Uiso 0.448(12) 1 calc R U P D 2
C5A C 0.5376(9) 0.7641(16) -0.0506(8) 0.087(4) Uani 0.448(12) 1 d D U P D 2
C6A C 0.5424(10) 0.6742(16) -0.0734(9) 0.092(5) Uani 0.448(12) 1 d D U P D 2
H6A H 0.536594 0.667595 -0.113763 0.111 Uiso 0.448(12) 1 calc R U P D 2
C7A C 0.5553(9) 0.5945(17) -0.0385(9) 0.086(4) Uani 0.448(12) 1 d D U P D 2
H70 H 0.557700 0.531067 -0.054326 0.103 Uiso 0.448(12) 1 calc R U P D 2
C8A C 0.5104(10) 0.8447(17) -0.1461(8) 0.103(5) Uani 0.448(12) 1 d D U P D 2
H8A1 H 0.542530 0.817069 -0.156375 0.124 Uiso 0.448(12) 1 calc R U P D 2
H8A2 H 0.477067 0.801659 -0.162884 0.124 Uiso 0.448(12) 1 calc R U P D 2
C9A C 0.4979(11) 0.9469(18) -0.1689(11) 0.100(6) Uani 0.448(12) 1 d D U P D 2
H9A1 H 0.489764 0.947026 -0.211442 0.120 Uiso 0.448(12) 1 calc R U P D 2
H9A2 H 0.531023 0.990002 -0.151163 0.120 Uiso 0.448(12) 1 calc R U P D 2
C10A C 0.4465(7) 0.9860(14) -0.1541(9) 0.096(5) Uani 0.448(12) 1 d D U P D 2
H10C H 0.413508 0.942605 -0.171830 0.115 Uiso 0.448(12) 1 calc R U P D 2
H10D H 0.454728 0.985397 -0.111554 0.115 Uiso 0.448(12) 1 calc R U P D 2
C11A C 0.4330(8) 1.0905(13) -0.1769(10) 0.095(5) Uani 0.448(12) 1 d D U P D 2
H11C H 0.464987 1.134768 -0.157210 0.115 Uiso 0.448(12) 1 calc R U P D 2
H11D H 0.427424 1.091847 -0.219043 0.115 Uiso 0.448(12) 1 calc R U P D 2
C12A C 0.3819(8) 1.1256(14) -0.1667(9) 0.099(5) Uani 0.448(12) 1 d D U P D 2
H12C H 0.349572 1.082309 -0.186722 0.118 Uiso 0.448(12) 1 calc R U P D 2
H12D H 0.387180 1.124793 -0.124623 0.118 Uiso 0.448(12) 1 calc R U P D 2
C13A C 0.3240(11) 1.2742(17) -0.1885(13) 0.082(5) Uani 0.448(12) 1 d D U P D 2
C14A C 0.2917(10) 1.2480(18) -0.1522(13) 0.081(5) Uani 0.448(12) 1 d D U P D 2
H140 H 0.298998 1.189158 -0.129676 0.097 Uiso 0.448(12) 1 calc R U P D 2
C15A C 0.2498(10) 1.3118(18) -0.1515(15) 0.079(5) Uani 0.448(12) 1 d D U P D 2
H15A H 0.227694 1.296420 -0.127482 0.095 Uiso 0.448(12) 1 calc R U P D 2
C16A C 0.2377(16) 1.398(2) -0.184(2) 0.074(5) Uani 0.448(12) 1 d D U P D 2
C17A C 0.2733(16) 1.422(2) -0.2158(19) 0.077(5) Uani 0.448(12) 1 d D U P D 2
H17A H 0.269030 1.484014 -0.235362 0.092 Uiso 0.448(12) 1 calc R U P D 2
C18A C 0.3137(14) 1.359(2) -0.2190(16) 0.079(5) Uani 0.448(12) 1 d D U P D 2
H18A H 0.335463 1.374396 -0.243410 0.095 Uiso 0.448(12) 1 calc R U P D 2
C19A C 0.1972(12) 1.4687(19) -0.1778(18) 0.084(6) Uani 0.448(12) 1 d D U P D 2
N3A N 0.1489(14) 1.436(2) -0.171(2) 0.105(8) Uani 0.448(12) 1 d D U P D 2
H3A1 H 0.119387 1.474839 -0.178083 0.126 Uiso 0.448(12) 1 calc R U P D 2
H3A2 H 0.147008 1.374641 -0.158746 0.126 Uiso 0.448(12) 1 calc R U P D 2
N4A N 0.197(2) 1.559(2) -0.195(3) 0.084(7) Uani 0.448(12) 1 d D U P D 2
H4A1 H 0.166306 1.595429 -0.202254 0.101 Uiso 0.448(12) 1 calc R U P D 2
H4A2 H 0.227376 1.583982 -0.200694 0.101 Uiso 0.448(12) 1 calc R U P D 2
S2 S 0.15572(7) 0.70844(16) 0.17947(8) 0.0869(6) Uani 1 1 d . . . . .
S1 S 0.4284(3) 0.6567(4) 0.1314(2) 0.0912(16) Uani 0.578(12) 1 d . . P E 1
O2 O 0.4880(5) 0.6648(14) 0.1393(6) 0.098(4) Uani 0.578(12) 1 d . . P E 1
O3 O 0.3980(4) 0.5869(10) 0.0810(4) 0.116(4) Uani 0.578(12) 1 d . . P E 1
S1A S 0.4517(3) 0.6853(8) 0.1586(6) 0.127(3) Uani 0.422(12) 1 d . . P E 2
O2C O 0.4707(12) 0.639(2) 0.1097(9) 0.125(9) Uani 0.422(12) 1 d . . P E 2
O3A O 0.4899(5) 0.7286(14) 0.2094(8) 0.141(8) Uani 0.422(12) 1 d . . P E 2
O4 O 0.32708(19) 1.0510(4) 0.0602(2) 0.0893(14) Uani 1 1 d . . . . .
H4B H 0.308898 1.049791 0.024583 0.134 Uiso 1 1 calc R U . . .
O8 O 0.21809(18) 1.0419(4) 0.0572(2) 0.0848(13) Uani 1 1 d . . . . .
H8 H 0.253159 1.051490 0.069110 0.127 Uiso 1 1 calc R U . . .
C10 C 0.1742(3) 0.8051(6) 0.1407(3) 0.0775(17) Uani 1 1 d . . . . .
C7 C 0.1080(3) 0.9606(6) 0.0057(3) 0.0775(17) Uani 1 1 d . . . . .
H7A H 0.112847 1.033144 0.004097 0.093 Uiso 1 1 calc R U . . .
H7B H 0.069209 0.947686 0.006083 0.093 Uiso 1 1 calc R U . . .
C11 C 0.2293(2) 0.8433(6) 0.1622(3) 0.0770(18) Uani 1 1 d . . . . .
H11 H 0.255904 0.815433 0.195787 0.092 Uiso 1 1 calc R U . . .
O7 O 0.2026(2) 0.6399(4) 0.1952(3) 0.1005(16) Uani 1 1 d . . . . .
O1 O 0.4145(2) 0.6234(5) 0.1792(3) 0.1034(17) Uani 1 1 d . . . . .
C6 C 0.3505(2) 0.9590(6) 0.0776(3) 0.0790(18) Uani 1 1 d . . . . .
C9 C 0.1360(2) 0.8440(6) 0.0908(3) 0.0801(19) Uani 1 1 d . . . . .
H9 H 0.099049 0.816956 0.076754 0.096 Uiso 1 1 calc R U . . .
C8 C 0.1499(2) 0.9208(6) 0.0607(3) 0.0793(18) Uani 1 1 d . . . . .
C14 C 0.3049(2) 0.9628(6) 0.1562(3) 0.0811(19) Uani 1 1 d . . . . .
H14A H 0.303718 1.035125 0.149740 0.097 Uiso 1 1 calc R U . . .
H14B H 0.321085 0.950930 0.198511 0.097 Uiso 1 1 calc R U . . .
O5 O 0.1037(2) 0.6660(5) 0.1399(3) 0.127(2) Uani 1 1 d . . . . .
C12 C 0.2444(2) 0.9213(6) 0.1341(3) 0.0760(17) Uani 1 1 d . . . . .
C13 C 0.2057(3) 0.9607(6) 0.0835(3) 0.0765(17) Uani 1 1 d . . . . .
C2 C 0.3691(3) 0.8237(6) 0.1441(3) 0.0833(19) Uani 1 1 d . . . . .
H2 H 0.363162 0.791552 0.176267 0.100 Uiso 1 1 calc R U . . .
C4 C 0.4094(3) 0.8241(6) 0.0674(3) 0.0809(19) Uani 1 1 d . . . . .
H4 H 0.431349 0.792790 0.047010 0.097 Uiso 1 1 calc R U . . .
C5 C 0.3844(2) 0.9134(6) 0.0481(3) 0.0797(18) Uani 1 1 d . . . . .
O6 O 0.1472(3) 0.7516(5) 0.2298(3) 0.1075(17) Uani 1 1 d . . . . .
C3 C 0.4033(3) 0.7785(7) 0.1162(3) 0.097(2) Uani 1 1 d . . . . .
C1 C 0.3434(2) 0.9152(6) 0.1258(3) 0.0783(18) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1Y C1Y C3Y 101(2) . . ?
O1Y C1Y C2Y 149(3) . . ?
C3Y C1Y C2Y 110(3) . . ?
O1S C1S C2S 120.2(7) . . ?
O1S C1S C2S 120.2(7) . 2 ?
C2S C1S C2S 119.6(14) . 2 ?
C5X O1X C8X 120.5(14) . . ?
C13X O2X C12X 118.1(12) . . ?
N2X C1X N1X 120.0(17) . . ?
N2X C1X C2X 120.4(14) . . ?
N1X C1X C2X 119.6(17) . . ?
C3X C2X C7X 116.5(14) . . ?
C3X C2X C1X 121.0(14) . . ?
C7X C2X C1X 122.5(15) . . ?
C2X C3X C4X 123.8(14) . . ?
C3X C4X C5X 117.0(15) . . ?
C6X C5X O1X 126.1(14) . . ?
C6X C5X C4X 121.4(15) . . ?
O1X C5X C4X 112.4(15) . . ?
C7X C6X C5X 119.9(15) . . ?
C6X C7X C2X 121.3(16) . . ?
C9X C8X O1X 110.1(15) . . ?
C8X C9X C10X 116.1(14) . . ?
C9X C10X C11X 112.0(16) . . ?
C12X C11X C10X 114.6(13) . . ?
O2X C12X C11X 111.5(14) . . ?
C18X C13X O2X 116.7(14) . . ?
C18X C13X C14X 120.8(13) . . ?
O2X C13X C14X 122.3(13) . . ?
C15X C14X C13X 117.2(13) . . ?
C14X C15X C16X 123.0(14) . . ?
C15X C16X C17X 116.0(14) . . ?
C15X C16X C19X 120.6(14) . . ?
C17X C16X C19X 122.5(14) . . ?
C18X C17X C16X 122.5(14) . . ?
C13X C18X C17X 119.6(14) . . ?
N4X C19X N3X 116.9(18) . . ?
N4X C19X C16X 121.8(17) . . ?
N3X C19X C16X 119.4(15) . . ?
C5A O1A C8A 118.0(15) . . ?
C13A O2A C12A 121.9(16) . . ?
N1A C1A N2A 121.7(18) . . ?
N1A C1A C2A 118.4(16) . . ?
N2A C1A C2A 119.7(16) . . ?
C3A C2A C7A 118.0(16) . . ?
C3A C2A C1A 122.0(15) . . ?
C7A C2A C1A 120.0(15) . . ?
C2A C3A C4A 123.2(16) . . ?
C3A C4A C5A 116.3(16) . . ?
C6A C5A O1A 124.9(15) . . ?
C6A C5A C4A 122.9(17) . . ?
O1A C5A C4A 112.2(16) . . ?
C7A C6A C5A 119.5(16) . . ?
C6A C7A C2A 120.0(17) . . ?
C9A C8A O1A 107.2(16) . . ?
C8A C9A C10A 108.8(16) . . ?
C11A C10A C9A 109.8(15) . . ?
C12A C11A C10A 110.1(15) . . ?
O2A C12A C11A 107.8(16) . . ?
C18A C13A O2A 116.2(18) . . ?
C18A C13A C14A 120.8(15) . . ?
O2A C13A C14A 122.4(16) . . ?
C15A C14A C13A 116.4(15) . . ?
C14A C15A C16A 123.3(17) . . ?
C15A C16A C17A 117.0(15) . . ?
C15A C16A C19A 121.6(18) . . ?
C17A C16A C19A 120.4(15) . . ?
C18A C17A C16A 120.7(16) . . ?
C13A C18A C17A 121.4(17) . . ?
N4A C19A N3A 117(2) . . ?
N4A C19A C16A 121.1(19) . . ?
N3A C19A C16A 119.1(18) . . ?
O6 S2 O7 111.5(4) . . ?
O6 S2 O5 112.0(4) . . ?
O7 S2 O5 113.3(4) . . ?
O6 S2 C10 107.1(4) . . ?
O7 S2 C10 106.6(3) . . ?
O5 S2 C10 105.7(3) . . ?
O1 S1 O2 116.1(8) . . ?
O1 S1 O3 106.1(7) . . ?
O2 S1 O3 111.9(8) . . ?
O1 S1 C3 108.0(4) . . ?
O2 S1 C3 103.9(9) . . ?
O3 S1 C3 110.8(6) . . ?
O3A S1A O1 105.1(10) . . ?
O3A S1A O2C 123.2(14) . . ?
O1 S1A O2C 115.1(17) . . ?
O3A S1A C3 110.2(10) . . ?
O1 S1A C3 102.2(5) . . ?
O2C S1A C3 99.0(12) . . ?
C9 C10 C11 120.1(7) . . ?
C9 C10 S2 121.8(5) . . ?
C11 C10 S2 118.1(5) . . ?
C8 C7 C5 111.7(6) . 2 ?
C12 C11 C10 119.5(6) . . ?
C1 C6 O4 119.3(6) . . ?
C1 C6 C5 120.6(7) . . ?
O4 C6 C5 120.0(6) . . ?
C8 C9 C10 122.2(6) . . ?
C9 C8 C13 117.4(6) . . ?
C9 C8 C7 121.2(6) . . ?
C13 C8 C7 121.4(7) . . ?
C1 C14 C12 112.3(6) . . ?
C11 C12 C13 120.3(6) . . ?
C11 C12 C14 120.3(6) . . ?
C13 C12 C14 119.3(7) . . ?
O8 C13 C12 121.7(6) . . ?
O8 C13 C8 117.7(6) . . ?
C12 C13 C8 120.5(7) . . ?
C3 C2 C1 121.5(7) . . ?
C5 C4 C3 121.2(7) . . ?
C4 C5 C6 119.4(6) . . ?
C4 C5 C7 119.5(6) . 2 ?
C6 C5 C7 121.0(7) . 2 ?
C4 C3 C2 118.5(8) . . ?
C4 C3 S1 117.6(6) . . ?
C2 C3 S1 122.8(6) . . ?
C4 C3 S1A 123.7(6) . . ?
C2 C3 S1A 115.3(7) . . ?
C6 C1 C2 118.6(7) . . ?
C6 C1 C14 120.5(7) . . ?
C2 C1 C14 120.8(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2Y C1Y 1.504(18) . ?
O1Y C1Y 1.221(18) . ?
C3Y C1Y 1.483(18) . ?
O1S C1S 1.174(12) . ?
C1S C2S 1.475(11) . ?
C1S C2S 1.475(11) 2 ?
N1X C1X 1.309(15) . ?
N2X C1X 1.306(17) . ?
O1X C5X 1.377(17) . ?
O1X C8X 1.487(15) . ?
O2X C13X 1.395(15) . ?
O2X C12X 1.418(15) . ?
C1X C2X 1.473(18) . ?
C2X C3X 1.358(17) . ?
C2X C7X 1.424(16) . ?
C3X C4X 1.369(17) . ?
C4X C5X 1.395(17) . ?
C5X C6X 1.362(19) . ?
C6X C7X 1.338(19) . ?
C8X C9X 1.47(2) . ?
C9X C10X 1.52(2) . ?
C10X C11X 1.526(15) . ?
C11X C12X 1.445(19) . ?
C13X C18X 1.346(16) . ?
C13X C14X 1.422(17) . ?
C14X C15X 1.360(17) . ?
C15X C16X 1.386(16) . ?
C16X C17X 1.387(15) . ?
C16X C19X 1.437(16) . ?
C17X C18X 1.354(15) . ?
C19X N4X 1.288(17) . ?
C19X N3X 1.353(15) . ?
N1A C1A 1.306(15) . ?
N2A C1A 1.324(17) . ?
O1A C5A 1.370(18) . ?
O1A C8A 1.496(16) . ?
O2A C13A 1.376(17) . ?
O2A C12A 1.407(18) . ?
C1A C2A 1.473(19) . ?
C2A C3A 1.358(18) . ?
C2A C7A 1.422(17) . ?
C3A C4A 1.363(18) . ?
C4A C5A 1.388(18) . ?
C5A C6A 1.36(2) . ?
C6A C7A 1.35(2) . ?
C8A C9A 1.48(2) . ?
C9A C10A 1.54(2) . ?
C10A C11A 1.516(18) . ?
C11A C12A 1.46(2) . ?
C13A C18A 1.344(17) . ?
C13A C14A 1.423(19) . ?
C14A C15A 1.362(18) . ?
C15A C16A 1.391(17) . ?
C16A C17A 1.393(17) . ?
C16A C19A 1.438(17) . ?
C17A C18A 1.347(16) . ?
C19A N4A 1.294(18) . ?
C19A N3A 1.350(17) . ?
S2 O6 1.437(6) . ?
S2 O7 1.445(6) . ?
S2 O5 1.463(5) . ?
S2 C10 1.760(8) . ?
S1 O1 1.395(6) . ?
S1 O2 1.445(12) . ?
S1 O3 1.540(13) . ?
S1 C3 1.758(11) . ?
S1A O3A 1.42(2) . ?
S1A O1 1.458(8) . ?
S1A O2C 1.55(2) . ?
S1A C3 1.818(11) . ?
O4 C6 1.381(9) . ?
O8 C13 1.358(9) . ?
C10 C9 1.385(9) . ?
C10 C11 1.403(8) . ?
C7 C8 1.508(9) . ?
C7 C5 1.524(9) 2 ?
C11 C12 1.375(10) . ?
C6 C1 1.376(10) . ?
C6 C5 1.420(10) . ?
C9 C8 1.379(10) . ?
C8 C13 1.430(9) . ?
C14 C1 1.535(9) . ?
C14 C12 1.538(8) . ?
C12 C13 1.402(9) . ?
C2 C3 1.394(10) . ?
C2 C1 1.400(11) . ?
C4 C5 1.371(10) . ?
C4 C3 1.393(10) . ?
