#------------------------------------------------------------------------------
#$Date: 2026-02-12 22:13:39 +0100 (Thu 12 de Feb de 2026) $
#$Revision: 304240 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/64/1576469.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_1576469
loop_
_publ_author_name
'Alarcon-Miranda, Carlos'
'Middleton, Isis A.'
'Rusli, Olivia'
'Caceres-Herrera, Nicolas'
'Bhadbhade, Mohan'
'Rijs, Nicole J.'
'Thordarson, Pall'
'Kogan, Marcelo J.'
'Saitz, Claudio'
_publ_section_title
;
 N-Arylsulfonamidocalix[4]arenes with narrow pH-responsive binding
 near neutral pH.
;
_journal_issue                   6
_journal_name_full               'Chemical science'
_journal_page_first              3293
_journal_page_last               3299
_journal_paper_doi               10.1039/d5sc07965a
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C64 H68 N4 O16 S4, 2(H2 O)'
_chemical_formula_sum            'C64 H72 N4 O18 S4'
_chemical_formula_weight         1313.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-10-04
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-08-04 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.032(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.9582(11)
_cell_length_b                   15.4314(9)
_cell_length_c                   20.0065(9)
_cell_measurement_reflns_used    9765
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      24.59
_cell_measurement_theta_min      2.36
_cell_volume                     6408.5(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1271
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            265339
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.129
_diffrn_reflns_theta_max         25.129
_diffrn_reflns_theta_min         2.134
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1162 before and 0.0780 after correction.
The Ratio of minimum to maximum transmission is 0.9020.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       plate
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.367
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.039
_refine_diff_density_max         1.573
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         11393
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0656
_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)+(0.0451P)²+18.1532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1491
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9572
_reflns_number_total             11393
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc07965a2.cif
_cod_data_source_block           carlos_calixn_a
_cod_database_code               1576469
_shelx_shelxl_version_number     2018/3
_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_max   0.991
_shelx_estimated_absorpt_t_min   0.923
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C1DD-C2DD \\sim C1DD-C2D'
 with sigma of 0.02
 O2DD-C2DD \\sim O2DD-C2D'
 with sigma of 0.02
 C2DD-O2D' \\sim C2D'-O2D'
 with sigma of 0.02
 C2D'-C1DD \\sim C2DD-C1DD
 with sigma of 0.02
 O2DD-C2DD \\sim O2D'-C2D'
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 O2D', C2D', O2DD, C2DD
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O2D'(0.4) C2D'(0.4) H2DA(0.4) H2DB(0.4) C3D'(0.4) H3DA(0.4)
 H3DB(0.4) H3DC(0.4) O2DD(0.6) C2DD(0.6) H2DC(0.6) H2DD(0.6) C3DD(0.6)
 H3DD(0.6) H3DE(0.6) H3DF(0.6)
5.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
5.b Secondary CH2 refined with riding coordinates:
 C1AA(H1AA,H1AB), C1BB(H1BA,H1BB), C1CC(H1CA,H1CB), C1DD(H1DA,H1DB), C1M(H1MA,
 H1MB), C2AA(H2AA,H2AB), C2BB(H2BA,H2BB), C2CC(H2CA,H2CB), C2M(H2MA,H2MB),
 C3M(H3MA,H3MB), C4M(H4MA,H4MB), C2D'(H2DA,H2DB), C2DD(H2DC,H2DD)
5.c Aromatic/amide H refined with riding coordinates:
 N1B(H1B), C2A(H2A), C2B(H2B), C2C(H2C), C2D(H2D), C6A(H6A), C6B(H6B),
 C6C(H6C), C6D(H6D), C8A(H8A), C8B(H8B), C8C(H8C), C8D(H8D), C9A(H9A), C9B(H9B),
  C9C(H9C), C9D(H9D), C10A(H10A), C10B(H10B), C10C(H10C), C10D(H10D),
 C11A(H11A), C11B(H11B), C11C(H11C), C11D(H11D), C12A(H12A), C12B(H12B),
 C12C(H12C), C12D(H12D)
5.d Idealised Me refined as rotating group:
 C3AA(H3AA,H3AB,H3AC), C3BB(H3BA,H3BB,H3BC), C3CC(H3CA,H3CB,H3CC), C3D'(H3DA,
 H3DB,H3DC), C3DD(H3DD,H3DE,H3DF)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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
S1A S -0.06792(4) 0.54555(6) 0.34637(4) 0.01960(19) Uani 1 1 d . . . . .
S1B S 0.16889(4) 0.16980(5) 0.40424(4) 0.01968(19) Uani 1 1 d . . . . .
S1C S 0.51409(4) 0.19819(6) 0.54009(5) 0.0293(2) Uani 1 1 d . . . . .
S1D S 0.24521(4) 0.33121(5) 0.62314(4) 0.01616(18) Uani 1 1 d . . . . .
O1A O -0.07221(11) 0.55718(17) 0.41568(12) 0.0252(6) Uani 1 1 d . . . . .
O1AA O 0.19979(10) 0.55470(15) 0.35195(11) 0.0181(5) Uani 1 1 d . . . . .
O1B O 0.22666(12) 0.13576(18) 0.45372(13) 0.0310(6) Uani 1 1 d . . . . .
O1BB O 0.23970(11) 0.44347(15) 0.23766(12) 0.0205(5) Uani 1 1 d . . . . .
O1C O 0.50747(15) 0.1314(2) 0.48862(15) 0.0466(8) Uani 1 1 d . . . . .
O1CC O 0.34697(10) 0.48252(14) 0.38946(12) 0.0184(5) Uani 1 1 d . . . . .
O1D O 0.18315(10) 0.29671(15) 0.58336(12) 0.0199(5) Uani 1 1 d . . . . .
O1DD O 0.30739(11) 0.63514(15) 0.48104(12) 0.0205(5) Uani 1 1 d . . . . .
O2A O -0.10706(11) 0.48213(16) 0.29992(13) 0.0273(6) Uani 1 1 d . . . . .
O2AA O 0.21958(16) 0.74914(18) 0.25999(16) 0.0468(8) Uani 1 1 d . . . . .
O2B O 0.12718(12) 0.11302(15) 0.35207(12) 0.0258(6) Uani 1 1 d . . . . .
O2BB O 0.15922(14) 0.5043(2) 0.10158(14) 0.0398(7) Uani 1 1 d . . . . .
O2C O 0.57626(12) 0.23386(19) 0.57481(15) 0.0364(7) Uani 1 1 d . . . . .
O2CC O 0.44303(12) 0.49782(18) 0.31551(14) 0.0320(6) Uani 1 1 d . . . . .
O2D O 0.30027(11) 0.27511(16) 0.64130(13) 0.0250(5) Uani 1 1 d . . . . .
N1A N -0.08854(13) 0.63910(19) 0.30319(16) 0.0189(6) Uani 1 1 d . . . . .
H1A H -0.0943(19) 0.629(3) 0.260(2) 0.030(11) Uiso 1 1 d . . . . .
N1B N 0.12644(13) 0.20791(19) 0.45047(14) 0.0212(6) Uani 1 1 d . . . . .
H1B H 0.146888 0.218274 0.495484 0.025 Uiso 1 1 calc R U . . .
N1C N 0.48793(15) 0.1593(2) 0.60140(17) 0.0304(7) Uani 1 1 d . . . . .
H1C H 0.4474(17) 0.132(2) 0.5882(17) 0.014(8) Uiso 1 1 d . . . . .
N1D N 0.23568(13) 0.3681(2) 0.69473(14) 0.0194(6) Uani 1 1 d . . . . .
H1D H 0.199(2) 0.368(3) 0.694(2) 0.025(10) Uiso 1 1 d . . . . .
C1A C 0.01351(15) 0.5325(2) 0.35418(17) 0.0162(7) Uani 1 1 d . . . . .
C1AA C 0.20669(17) 0.6101(2) 0.29680(18) 0.0228(7) Uani 1 1 d . . . . .
H1AA H 0.168048 0.604390 0.254298 0.027 Uiso 1 1 calc R U . . .
H1AB H 0.244526 0.591187 0.283980 0.027 Uiso 1 1 calc R U . . .
C1B C 0.19130(15) 0.2556(2) 0.35906(16) 0.0166(7) Uani 1 1 d . . . . .
C1BB C 0.2455(2) 0.4185(3) 0.1712(2) 0.0382(10) Uani 1 1 d . . . . .
H1BA H 0.275003 0.459541 0.159094 0.046 Uiso 1 1 calc R U . . .
H1BB H 0.265524 0.360336 0.176313 0.046 Uiso 1 1 calc R U . . .
C1C C 0.46205(15) 0.2832(2) 0.49728(19) 0.0225(8) Uani 1 1 d . . . . .
C1CC C 0.37889(17) 0.5605(2) 0.37763(19) 0.0234(8) Uani 1 1 d . . . . .
H1CA H 0.420027 0.567720 0.416759 0.028 Uiso 1 1 calc R U . . .
H1CB H 0.351429 0.611324 0.377857 0.028 Uiso 1 1 calc R U . . .
C1D C 0.26240(15) 0.4202(2) 0.57773(16) 0.0151(6) Uani 1 1 d . . . . .
C1DD C 0.34295(18) 0.6998(2) 0.5292(2) 0.0303(9) Uani 1 1 d D . . . .
H1DA H 0.369253 0.733905 0.506754 0.036 Uiso 1 1 calc R U . A 2
H1DB H 0.372408 0.671749 0.572042 0.036 Uiso 1 1 calc R U . A 2
C1M C 0.11187(15) 0.4467(2) 0.24420(16) 0.0168(7) Uani 1 1 d . . . . .
H1MA H 0.130431 0.486085 0.216830 0.020 Uiso 1 1 calc R U . . .
H1MB H 0.073481 0.418409 0.210847 0.020 Uiso 1 1 calc R U . . .
C2A C 0.02899(15) 0.4957(2) 0.29846(17) 0.0172(7) Uani 1 1 d . . . . .
H2A H -0.003556 0.468926 0.260603 0.021 Uiso 1 1 calc R U . . .
C2AA C 0.21500(18) 0.7030(2) 0.3193(2) 0.0294(8) Uani 1 1 d . . . . .
H2AA H 0.177622 0.723332 0.332323 0.035 Uiso 1 1 calc R U . . .
H2AB H 0.254596 0.710678 0.360399 0.035 Uiso 1 1 calc R U . . .
C2B C 0.25374(15) 0.2594(2) 0.35683(17) 0.0178(7) Uani 1 1 d . . . . .
H2B H 0.285004 0.219140 0.383460 0.021 Uiso 1 1 calc R U . . .
C2BB C 0.1865(2) 0.4163(3) 0.1145(2) 0.0426(11) Uani 1 1 d . . . . .
H2BA H 0.155920 0.376938 0.126330 0.051 Uiso 1 1 calc R U . . .
H2BB H 0.193934 0.394132 0.071386 0.051 Uiso 1 1 calc R U . . .
C2C C 0.45960(15) 0.3595(2) 0.53370(18) 0.0208(7) Uani 1 1 d . . . . .
H2C H 0.484601 0.364912 0.582203 0.025 Uiso 1 1 calc R U . . .
C2CC C 0.39220(18) 0.5577(2) 0.3087(2) 0.0269(8) Uani 1 1 d . . . . .
H2CA H 0.353077 0.539172 0.270273 0.032 Uiso 1 1 calc R U . . .
H2CB H 0.404718 0.615908 0.297033 0.032 Uiso 1 1 calc R U . . .
C2D C 0.21417(14) 0.4795(2) 0.54476(16) 0.0151(6) Uani 1 1 d . . . . .
H2D H 0.171508 0.470844 0.545313 0.018 Uiso 1 1 calc R U . . .
C2M C 0.34031(15) 0.3276(2) 0.31669(18) 0.0206(7) Uani 1 1 d . . . . .
H2MA H 0.351793 0.274225 0.296097 0.025 Uiso 1 1 calc R U . . .
H2MB H 0.344878 0.377382 0.287450 0.025 Uiso 1 1 calc R U . . .
C3A C 0.09236(15) 0.4982(2) 0.29814(16) 0.0164(7) Uani 1 1 d . . . . .
C3AA C 0.2355(3) 0.8378(3) 0.2764(3) 0.0558(13) Uani 1 1 d . . . . .
H3AA H 0.239735 0.867224 0.234709 0.084 Uiso 1 1 calc R U . . .
H3AB H 0.276424 0.841587 0.315356 0.084 Uiso 1 1 calc R U . . .
H3AC H 0.201450 0.865616 0.290426 0.084 Uiso 1 1 calc R U . . .
C3B C 0.27099(15) 0.3216(2) 0.31592(17) 0.0166(7) Uani 1 1 d . . . . .
C3BB C 0.1028(2) 0.4997(3) 0.0423(2) 0.0531(13) Uani 1 1 d . . . . .
H3BA H 0.113770 0.480265 0.001022 0.080 Uiso 1 1 calc R U . . .
H3BB H 0.082631 0.557034 0.032870 0.080 Uiso 1 1 calc R U . . .
H3BC H 0.072641 0.458441 0.051831 0.080 Uiso 1 1 calc R U . . .
C3C C 0.42055(14) 0.4278(2) 0.49902(18) 0.0185(7) Uani 1 1 d . . . . .
C3CC C 0.4588(3) 0.4906(3) 0.2527(3) 0.0516(13) Uani 1 1 d . . . . .
H3CA H 0.421353 0.468981 0.214516 0.077 Uiso 1 1 calc R U . . .
H3CB H 0.494836 0.450187 0.260193 0.077 Uiso 1 1 calc R U . . .
H3CC H 0.471103 0.547624 0.239707 0.077 Uiso 1 1 calc R U . . .
C3D C 0.22867(15) 0.5511(2) 0.51123(16) 0.0159(7) Uani 1 1 d . . . . .
C3M C 0.40891(15) 0.5061(2) 0.53915(18) 0.0196(7) Uani 1 1 d . . . . .
H3MA H 0.413985 0.559965 0.514559 0.024 Uiso 1 1 calc R U . . .
H3MB H 0.440766 0.507076 0.587366 0.024 Uiso 1 1 calc R U . . .
C4A C 0.13781(14) 0.5440(2) 0.35275(17) 0.0153(6) Uani 1 1 d . . . . .
C4B C 0.22385(15) 0.3794(2) 0.27701(16) 0.0157(7) Uani 1 1 d . . . . .
C4C C 0.38605(14) 0.4177(2) 0.42655(17) 0.0175(7) Uani 1 1 d . . . . .
C4D C 0.29287(15) 0.5627(2) 0.51303(16) 0.0155(7) Uani 1 1 d . . . . .
C4M C 0.17597(15) 0.6148(2) 0.47323(17) 0.0183(7) Uani 1 1 d . . . . .
H4MA H 0.156300 0.638364 0.507439 0.022 Uiso 1 1 calc R U . . .
H4MB H 0.195538 0.663789 0.455542 0.022 Uiso 1 1 calc R U . . .
C5A C 0.12378(15) 0.5749(2) 0.41195(16) 0.0150(6) Uani 1 1 d . . . . .
C5B C 0.16125(15) 0.3784(2) 0.28100(16) 0.0155(7) Uani 1 1 d . . . . .
C5C C 0.38535(15) 0.3390(2) 0.39140(17) 0.0181(7) Uani 1 1 d . . . . .
C5D C 0.34070(14) 0.5014(2) 0.54345(16) 0.0156(7) Uani 1 1 d . . . . .
C6A C 0.06060(15) 0.5687(2) 0.41205(17) 0.0174(7) Uani 1 1 d . . . . .
H6A H 0.049612 0.589017 0.451452 0.021 Uiso 1 1 calc R U . . .
C6B C 0.14543(15) 0.3155(2) 0.32199(16) 0.0163(7) Uani 1 1 d . . . . .
H6B H 0.103074 0.313243 0.324734 0.020 Uiso 1 1 calc R U . . .
C6C C 0.42432(16) 0.2719(2) 0.42781(19) 0.0219(7) Uani 1 1 d . . . . .
H6C H 0.424964 0.218225 0.404811 0.026 Uiso 1 1 calc R U . . .
C6D C 0.32462(15) 0.4300(2) 0.57591(16) 0.0175(7) Uani 1 1 d . . . . .
H6D H 0.356311 0.387409 0.597068 0.021 Uiso 1 1 calc R U . . .
C7A C -0.04400(15) 0.7099(2) 0.32771(17) 0.0189(7) Uani 1 1 d . . . . .
C7B C 0.05890(16) 0.2262(2) 0.42497(17) 0.0211(7) Uani 1 1 d . . . . .
C7C C 0.50624(17) 0.1956(2) 0.6695(2) 0.0285(8) Uani 1 1 d . . . . .
C7D C 0.28264(15) 0.4097(2) 0.75217(17) 0.0189(7) Uani 1 1 d . . . . .
C8A C -0.00351(16) 0.7340(2) 0.28993(18) 0.0231(8) Uani 1 1 d . . . . .
H8A H -0.006372 0.705244 0.247032 0.028 Uiso 1 1 calc R U . . .
C8B C 0.03806(19) 0.3073(3) 0.4357(2) 0.0310(9) Uani 1 1 d . . . . .
H8B H 0.068509 0.350901 0.457806 0.037 Uiso 1 1 calc R U . . .
C8C C 0.57023(18) 0.1900(3) 0.7129(2) 0.0337(9) Uani 1 1 d . . . . .
H8C H 0.601323 0.163241 0.695944 0.040 Uiso 1 1 calc R U . . .
C8D C 0.34756(16) 0.4133(3) 0.75865(19) 0.0271(8) Uani 1 1 d . . . . .
H8D H 0.362169 0.389573 0.722752 0.033 Uiso 1 1 calc R U . . .
C9A C 0.04089(17) 0.7999(3) 0.31486(19) 0.0282(8) Uani 1 1 d . . . . .
H9A H 0.067441 0.817926 0.288290 0.034 Uiso 1 1 calc R U . . .
C9B C -0.0276(2) 0.3258(3) 0.4144(2) 0.0470(12) Uani 1 1 d . . . . .
H9B H -0.041978 0.381561 0.422750 0.056 Uiso 1 1 calc R U . . .
C9C C 0.5884(2) 0.2233(3) 0.7805(2) 0.0446(11) Uani 1 1 d . . . . .
H9C H 0.632276 0.220801 0.809574 0.053 Uiso 1 1 calc R U . . .
C9D C 0.39098(18) 0.4517(3) 0.8180(2) 0.0323(9) Uani 1 1 d . . . . .
H9D H 0.435177 0.455158 0.821794 0.039 Uiso 1 1 calc R U . . .
C10A C 0.04644(18) 0.8395(3) 0.3792(2) 0.0318(9) Uani 1 1 d . . . . .
H10A H 0.077669 0.883603 0.397246 0.038 Uiso 1 1 calc R U . . .
C10B C -0.0715(2) 0.2629(4) 0.3810(2) 0.0549(15) Uani 1 1 d . . . . .
H10B H -0.116275 0.275775 0.365246 0.066 Uiso 1 1 calc R U . . .
C10C C 0.5433(2) 0.2604(3) 0.8062(2) 0.0453(11) Uani 1 1 d . . . . .
H10C H 0.555853 0.283537 0.852715 0.054 Uiso 1 1 calc R U . . .
C10D C 0.37124(18) 0.4846(3) 0.8712(2) 0.0317(9) Uani 1 1 d . . . . .
H10D H 0.401478 0.509288 0.912130 0.038 Uiso 1 1 calc R U . . .
C11A C 0.00634(18) 0.8145(3) 0.41666(19) 0.0295(8) Uani 1 1 d . . . . .
H11A H 0.010365 0.841450 0.460578 0.035 Uiso 1 1 calc R U . . .
C11B C -0.0507(2) 0.1815(4) 0.3705(2) 0.0484(13) Uani 1 1 d . . . . .
H11B H -0.081353 0.138473 0.347506 0.058 Uiso 1 1 calc R U . . .
C11C C 0.4800(2) 0.2634(3) 0.7638(2) 0.0406(10) Uani 1 1 d . . . . .
H11C H 0.448821 0.287236 0.782154 0.049 Uiso 1 1 calc R U . . .
C11D C 0.30633(19) 0.4814(2) 0.8640(2) 0.0296(8) Uani 1 1 d . . . . .
H11D H 0.292084 0.504198 0.900481 0.035 Uiso 1 1 calc R U . . .
C12A C -0.03955(16) 0.7506(2) 0.39074(18) 0.0235(8) Uani 1 1 d . . . . .
H12A H -0.067729 0.734727 0.416030 0.028 Uiso 1 1 calc R U . . .
C12B C 0.01460(18) 0.1613(3) 0.39310(19) 0.0320(9) Uani 1 1 d . . . . .
H12B H 0.028777 0.104571 0.387000 0.038 Uiso 1 1 calc R U . . .
C12C C 0.46064(19) 0.2329(3) 0.6959(2) 0.0371(10) Uani 1 1 d . . . . .
H12C H 0.416780 0.237039 0.667078 0.044 Uiso 1 1 calc R U . . .
C12D C 0.26194(17) 0.4453(2) 0.80458(18) 0.0231(7) Uani 1 1 d . . . . .
H12D H 0.217447 0.444891 0.799778 0.028 Uiso 1 1 calc R U . . .
O2D' O 0.2702(4) 0.7493(5) 0.5795(4) 0.0432(19) Uani 0.4 1 d D . P B 1
C2D' C 0.3068(10) 0.7784(10) 0.5360(14) 0.043(5) Uani 0.4 1 d D . P B 1
H2DA H 0.336435 0.826052 0.559055 0.052 Uiso 0.4 1 calc R U P B 1
H2DB H 0.278231 0.798330 0.489256 0.052 Uiso 0.4 1 calc R U P B 1
C3D' C 0.2334(7) 0.8191(11) 0.5936(9) 0.084(5) Uani 0.4 1 d . . P B 1
H3DA H 0.197245 0.832241 0.550771 0.126 Uiso 0.4 1 calc R U P B 1
H3DB H 0.260819 0.870475 0.607844 0.126 Uiso 0.4 1 calc R U P B 1
H3DC H 0.216816 0.802515 0.631670 0.126 Uiso 0.4 1 calc R U P B 1
O2DD O 0.2660(2) 0.8119(3) 0.4902(3) 0.0486(13) Uani 0.6 1 d D . P B 2
C2DD C 0.2972(7) 0.7592(7) 0.5495(7) 0.038(3) Uani 0.6 1 d D . P B 2
H2DC H 0.265035 0.724789 0.563016 0.046 Uiso 0.6 1 calc R U P B 2
H2DD H 0.321231 0.795779 0.590189 0.046 Uiso 0.6 1 calc R U P B 2
C3DD C 0.2213(4) 0.8703(7) 0.5035(7) 0.084(4) Uani 0.6 1 d . . P B 2
H3DD H 0.196224 0.898649 0.459235 0.126 Uiso 0.6 1 calc R U P B 2
H3DE H 0.244630 0.914224 0.537648 0.126 Uiso 0.6 1 calc R U P B 2
H3DF H 0.192219 0.838332 0.522738 0.126 Uiso 0.6 1 calc R U P B 2
O1W O 0.3550(2) 0.1084(4) 0.5614(2) 0.0974(17) Uani 1 1 d G . . . .
H1WA H 0.349878 0.163775 0.566840 0.146 Uiso 1 1 d G U . . .
H1WB H 0.318395 0.091659 0.531548 0.146 Uiso 1 1 d G U . . .
O2W O 0.3770(3) 0.9252(4) 0.5350(4) 0.129(2) Uani 1 1 d G . . . .
H2WA H 0.410458 0.908198 0.524384 0.193 Uiso 1 1 d G U . . .
H2WB H 0.382264 0.980771 0.541546 0.193 Uiso 1 1 d G U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O1A S1A N1A 107.50(15) . . ?
O1A S1A C1A 108.37(15) . . ?
O2A S1A O1A 120.03(15) . . ?
O2A S1A N1A 104.60(15) . . ?
O2A S1A C1A 111.03(15) . . ?
N1A S1A C1A 104.02(14) . . ?
O1B S1B O2B 119.28(16) . . ?
O1B S1B N1B 106.46(15) . . ?
O1B S1B C1B 107.34(16) . . ?
O2B S1B N1B 106.63(15) . . ?
O2B S1B C1B 107.68(14) . . ?
N1B S1B C1B 109.18(15) . . ?
O1C S1C N1C 107.37(19) . . ?
O1C S1C C1C 106.76(17) . . ?
O2C S1C O1C 119.06(19) . . ?
O2C S1C N1C 106.99(17) . . ?
O2C S1C C1C 108.35(17) . . ?
N1C S1C C1C 107.89(16) . . ?
O1D S1D N1D 104.34(14) . . ?
O1D S1D C1D 109.17(14) . . ?
O2D S1D O1D 119.03(15) . . ?
O2D S1D N1D 109.27(15) . . ?
O2D S1D C1D 107.32(15) . . ?
N1D S1D C1D 107.17(15) . . ?
C4A O1AA C1AA 115.6(2) . . ?
C4B O1BB C1BB 117.0(3) . . ?
C4C O1CC C1CC 116.4(2) . . ?
C4D O1DD C1DD 114.4(3) . . ?
C2AA O2AA C3AA 111.7(3) . . ?
C3BB O2BB C2BB 107.3(3) . . ?
C3CC O2CC C2CC 112.3(3) . . ?
S1A N1A H1A 107(3) . . ?
C7A N1A S1A 116.2(2) . . ?
C7A N1A H1A 110(3) . . ?
S1B N1B H1B 116.9 . . ?
C7B N1B S1B 126.1(2) . . ?
C7B N1B H1B 116.9 . . ?
S1C N1C H1C 119(2) . . ?
C7C N1C S1C 121.6(3) . . ?
C7C N1C H1C 113(2) . . ?
S1D N1D H1D 114(3) . . ?
C7D N1D S1D 127.2(2) . . ?
C7D N1D H1D 118(3) . . ?
C2A C1A S1A 119.0(2) . . ?
C2A C1A C6A 121.4(3) . . ?
C6A C1A S1A 119.1(2) . . ?
O1AA C1AA H1AA 109.3 . . ?
O1AA C1AA H1AB 109.3 . . ?
O1AA C1AA C2AA 111.8(3) . . ?
H1AA C1AA H1AB 107.9 . . ?
C2AA C1AA H1AA 109.3 . . ?
C2AA C1AA H1AB 109.3 . . ?
C2B C1B S1B 119.5(3) . . ?
C2B C1B C6B 120.5(3) . . ?
C6B C1B S1B 119.9(2) . . ?
O1BB C1BB H1BA 108.6 . . ?
O1BB C1BB H1BB 108.6 . . ?
H1BA C1BB H1BB 107.6 . . ?
C2BB C1BB O1BB 114.5(3) . . ?
C2BB C1BB H1BA 108.6 . . ?
C2BB C1BB H1BB 108.6 . . ?
C2C C1C S1C 120.2(3) . . ?
C6C C1C S1C 118.4(3) . . ?
C6C C1C C2C 121.4(3) . . ?
O1CC C1CC H1CA 109.2 . . ?
O1CC C1CC H1CB 109.2 . . ?
O1CC C1CC C2CC 112.0(3) . . ?
H1CA C1CC H1CB 107.9 . . ?
C2CC C1CC H1CA 109.2 . . ?
C2CC C1CC H1CB 109.2 . . ?
C2D C1D S1D 120.1(2) . . ?
C6D C1D S1D 118.6(2) . . ?
C6D C1D C2D 121.3(3) . . ?
O1DD C1DD H1DA 109.7 . . ?
O1DD C1DD H1DB 109.7 . . ?
O1DD C1DD C2D' 116.3(11) . . ?
O1DD C1DD C2DD 109.9(7) . . ?
H1DA C1DD H1DB 108.2 . . ?
C2DD C1DD H1DA 109.7 . . ?
C2DD C1DD H1DB 109.7 . . ?
H1MA C1M H1MB 108.2 . . ?
C3A C1M H1MA 109.7 . . ?
C3A C1M H1MB 109.7 . . ?
C3A C1M C5B 110.0(3) . . ?
C5B C1M H1MA 109.7 . . ?
C5B C1M H1MB 109.7 . . ?
C1A C2A H2A 120.0 . . ?
C1A C2A C3A 119.9(3) . . ?
C3A C2A H2A 120.0 . . ?
O2AA C2AA C1AA 105.4(3) . . ?
O2AA C2AA H2AA 110.7 . . ?
O2AA C2AA H2AB 110.7 . . ?
C1AA C2AA H2AA 110.7 . . ?
C1AA C2AA H2AB 110.7 . . ?
H2AA C2AA H2AB 108.8 . . ?
C1B C2B H2B 119.7 . . ?
C1B C2B C3B 120.6(3) . . ?
C3B C2B H2B 119.7 . . ?
O2BB C2BB H2BA 109.8 . . ?
O2BB C2BB H2BB 109.8 . . ?
C1BB C2BB O2BB 109.4(4) . . ?
C1BB C2BB H2BA 109.8 . . ?
C1BB C2BB H2BB 109.8 . . ?
H2BA C2BB H2BB 108.2 . . ?
C1C C2C H2C 120.0 . . ?
C3C C2C C1C 120.1(3) . . ?
C3C C2C H2C 120.0 . . ?
O2CC C2CC C1CC 108.3(3) . . ?
O2CC C2CC H2CA 110.0 . . ?
O2CC C2CC H2CB 110.0 . . ?
C1CC C2CC H2CA 110.0 . . ?
C1CC C2CC H2CB 110.0 . . ?
H2CA C2CC H2CB 108.4 . . ?
C1D C2D H2D 120.2 . . ?
C3D C2D C1D 119.7(3) . . ?
C3D C2D H2D 120.2 . . ?
H2MA C2M H2MB 108.1 . . ?
C3B C2M H2MA 109.6 . . ?
C3B C2M H2MB 109.6 . . ?
C5C C2M H2MA 109.6 . . ?
C5C C2M H2MB 109.6 . . ?
C5C C2M C3B 110.3(3) . . ?
C2A C3A C1M 120.3(3) . . ?
C2A C3A C4A 117.8(3) . . ?
C4A C3A C1M 121.6(3) . . ?
O2AA C3AA H3AA 109.5 . . ?
O2AA C3AA H3AB 109.5 . . ?
O2AA C3AA H3AC 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
C2B C3B C2M 120.0(3) . . ?
C2B C3B C4B 118.3(3) . . ?
C4B C3B C2M 121.7(3) . . ?
O2BB C3BB H3BA 109.5 . . ?
O2BB C3BB H3BB 109.5 . . ?
O2BB C3BB H3BC 109.5 . . ?
H3BA C3BB H3BB 109.5 . . ?
H3BA C3BB H3BC 109.5 . . ?
H3BB C3BB H3BC 109.5 . . ?
C2C C3C C3M 121.4(3) . . ?
C2C C3C C4C 117.8(3) . . ?
C4C C3C C3M 120.4(3) . . ?
O2CC C3CC H3CA 109.5 . . ?
O2CC C3CC H3CB 109.5 . . ?
O2CC C3CC H3CC 109.5 . . ?
H3CA C3CC H3CB 109.5 . . ?
H3CA C3CC H3CC 109.5 . . ?
H3CB C3CC H3CC 109.5 . . ?
C2D C3D C4D 118.4(3) . . ?
C2D C3D C4M 120.1(3) . . ?
C4D C3D C4M 121.5(3) . . ?
C3C C3M H3MA 109.8 . . ?
C3C C3M H3MB 109.8 . . ?
C3C C3M C5D 109.2(3) . . ?
H3MA C3M H3MB 108.3 . . ?
C5D C3M H3MA 109.8 . . ?
C5D C3M H3MB 109.8 . . ?
O1AA C4A C3A 120.4(3) . . ?
O1AA C4A C5A 117.4(3) . . ?
C5A C4A C3A 122.1(3) . . ?
O1BB C4B C3B 119.9(3) . . ?
O1BB C4B C5B 118.4(3) . . ?
C3B C4B C5B 121.6(3) . . ?
O1CC C4C C3C 120.6(3) . . ?
O1CC C4C C5C 117.3(3) . . ?
C5C C4C C3C 121.8(3) . . ?
O1DD C4D C3D 118.2(3) . . ?
O1DD C4D C5D 119.8(3) . . ?
C5D C4D C3D 121.9(3) . . ?
C3D C4M H4MA 108.9 . . ?
C3D C4M H4MB 108.9 . . ?
H4MA C4M H4MB 107.7 . . ?
C5A C4M C3D 113.2(3) . . ?
C5A C4M H4MA 108.9 . . ?
C5A C4M H4MB 108.9 . . ?
C4A C5A C4M 120.5(3) . . ?
C6A C5A C4A 118.2(3) . . ?
C6A C5A C4M 121.3(3) . . ?
C4B C5B C1M 121.5(3) . . ?
C6B C5B C1M 119.7(3) . . ?
C6B C5B C4B 118.7(3) . . ?
C4C C5C C2M 119.6(3) . . ?
C6C C5C C2M 121.7(3) . . ?
C6C C5C C4C 118.6(3) . . ?
C4D C5D C3M 123.6(3) . . ?
C6D C5D C3M 118.0(3) . . ?
C6D C5D C4D 118.3(3) . . ?
C1A C6A H6A 120.1 . . ?
C5A C6A C1A 119.8(3) . . ?
C5A C6A H6A 120.1 . . ?
C1B C6B H6B 119.9 . . ?
C5B C6B C1B 120.2(3) . . ?
C5B C6B H6B 119.9 . . ?
C1C C6C C5C 120.0(3) . . ?
C1C C6C H6C 120.0 . . ?
C5C C6C H6C 120.0 . . ?
C1D C6D H6D 119.9 . . ?
C5D C6D C1D 120.2(3) . . ?
C5D C6D H6D 119.9 . . ?
C8A C7A N1A 120.0(3) . . ?
C12A C7A N1A 119.5(3) . . ?
C12A C7A C8A 120.4(3) . . ?
C8B C7B N1B 119.0(3) . . ?
C8B C7B C12B 120.5(4) . . ?
C12B C7B N1B 120.5(3) . . ?
C8C C7C N1C 119.4(3) . . ?
C8C C7C C12C 119.3(4) . . ?
C12C C7C N1C 121.1(3) . . ?
C8D C7D N1D 123.0(3) . . ?
C12D C7D N1D 117.4(3) . . ?
C12D C7D C8D 119.6(3) . . ?
C7A C8A H8A 120.0 . . ?
C9A C8A C7A 120.0(3) . . ?
C9A C8A H8A 120.0 . . ?
C7B C8B H8B 119.9 . . ?
C7B C8B C9B 120.2(4) . . ?
C9B C8B H8B 119.9 . . ?
C7C C8C H8C 120.0 . . ?
C9C C8C C7C 119.9(4) . . ?
C9C C8C H8C 120.0 . . ?
C7D C8D H8D 120.2 . . ?
C7D C8D C9D 119.6(3) . . ?
C9D C8D H8D 120.2 . . ?
C8A C9A H9A 120.2 . . ?
C8A C9A C10A 119.6(3) . . ?
C10A C9A H9A 120.2 . . ?
C8B C9B H9B 120.2 . . ?
C10B C9B C8B 119.7(5) . . ?
C10B C9B H9B 120.2 . . ?
C8C C9C H9C 119.8 . . ?
C8C C9C C10C 120.4(4) . . ?
C10C C9C H9C 119.8 . . ?
C8D C9D H9D 119.4 . . ?
C10D C9D C8D 121.3(3) . . ?
C10D C9D H9D 119.4 . . ?
C9A C10A H10A 120.1 . . ?
C11A C10A C9A 119.9(4) . . ?
C11A C10A H10A 120.1 . . ?
C9B C10B H10B 119.9 . . ?
C11B C10B C9B 120.1(4) . . ?
C11B C10B H10B 119.9 . . ?
C9C C10C H10C 120.4 . . ?
C11C C10C C9C 119.3(4) . . ?
C11C C10C H10C 120.4 . . ?
C9D C10D H10D 120.6 . . ?
C9D C10D C11D 118.8(3) . . ?
C11D C10D H10D 120.6 . . ?
C10A C11A H11A 119.7 . . ?
C12A C11A C10A 120.6(3) . . ?
C12A C11A H11A 119.7 . . ?
C10B C11B H11B 119.6 . . ?
C10B C11B C12B 120.9(4) . . ?
C12B C11B H11B 119.6 . . ?
C10C C11C H11C 119.1 . . ?
C12C C11C C10C 121.8(4) . . ?
C12C C11C H11C 119.1 . . ?
C10D C11D H11D 119.5 . . ?
C12D C11D C10D 121.0(4) . . ?
C12D C11D H11D 119.5 . . ?
C7A C12A C11A 119.4(3) . . ?
C7A C12A H12A 120.3 . . ?
C11A C12A H12A 120.3 . . ?
C7B C12B H12B 120.7 . . ?
C11B C12B C7B 118.6(4) . . ?
C11B C12B H12B 120.7 . . ?
C7C C12C H12C 120.4 . . ?
C11C C12C C7C 119.2(4) . . ?
C11C C12C H12C 120.4 . . ?
C7D C12D C11D 119.8(3) . . ?
C7D C12D H12D 120.1 . . ?
C11D C12D H12D 120.1 . . ?
C3D' O2D' C2D' 110.3(12) . . ?
C1DD C2D' H2DA 111.2 . . ?
C1DD C2D' H2DB 111.2 . . ?
O2D' C2D' C1DD 102.8(10) . . ?
O2D' C2D' H2DA 111.2 . . ?
O2D' C2D' H2DB 111.2 . . ?
H2DA C2D' H2DB 109.1 . . ?
O2D' C3D' H3DA 109.5 . . ?
O2D' C3D' H3DB 109.5 . . ?
O2D' C3D' H3DC 109.5 . . ?
H3DA C3D' H3DB 109.5 . . ?
H3DA C3D' H3DC 109.5 . . ?
H3DB C3D' H3DC 109.5 . . ?
C2DD O2DD C3DD 112.5(8) . . ?
C1DD C2DD H2DC 110.1 . . ?
C1DD C2DD H2DD 110.1 . . ?
O2DD C2DD C1DD 107.8(8) . . ?
O2DD C2DD H2DC 110.1 . . ?
O2DD C2DD H2DD 110.1 . . ?
H2DC C2DD H2DD 108.5 . . ?
O2DD C3DD H3DD 109.5 . . ?
O2DD C3DD H3DE 109.5 . . ?
O2DD C3DD H3DF 109.5 . . ?
H3DD C3DD H3DE 109.5 . . ?
H3DD C3DD H3DF 109.5 . . ?
H3DE C3DD H3DF 109.5 . . ?
H1WA O1W H1WB 104.5 . . ?
H2WA O2W H2WB 104.5 . . ?
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
S1A O1A 1.432(2) . ?
S1A O2A 1.428(3) . ?
S1A N1A 1.667(3) . ?
S1A C1A 1.755(3) . ?
S1B O1B 1.430(3) . ?
S1B O2B 1.440(3) . ?
S1B N1B 1.623(3) . ?
S1B C1B 1.762(3) . ?
S1C O1C 1.431(3) . ?
S1C O2C 1.425(3) . ?
S1C N1C 1.629(3) . ?
S1C C1C 1.767(3) . ?
S1D O1D 1.438(2) . ?
S1D O2D 1.434(2) . ?
S1D N1D 1.617(3) . ?
S1D C1D 1.754(3) . ?
O1AA C1AA 1.442(4) . ?
O1AA C4A 1.376(4) . ?
O1BB C1BB 1.429(4) . ?
O1BB C4B 1.377(4) . ?
O1CC C1CC 1.451(4) . ?
O1CC C4C 1.369(4) . ?
O1DD C1DD 1.429(4) . ?
O1DD C4D 1.377(4) . ?
O2AA C2AA 1.415(5) . ?
O2AA C3AA 1.424(5) . ?
O2BB C2BB 1.473(5) . ?
O2BB C3BB 1.411(5) . ?
O2CC C2CC 1.421(4) . ?
O2CC C3CC 1.413(5) . ?
N1A H1A 0.84(4) . ?
N1A C7A 1.442(4) . ?
N1B H1B 0.8800 . ?
N1B C7B 1.430(4) . ?
N1C H1C 0.94(4) . ?
N1C C7C 1.405(5) . ?
N1D H1D 0.80(4) . ?
N1D C7D 1.423(4) . ?
C1A C2A 1.388(5) . ?
C1A C6A 1.393(5) . ?
C1AA H1AA 0.9900 . ?
C1AA H1AB 0.9900 . ?
C1AA C2AA 1.496(5) . ?
C1B C2B 1.387(5) . ?
C1B C6B 1.389(5) . ?
C1BB H1BA 0.9900 . ?
C1BB H1BB 0.9900 . ?
C1BB C2BB 1.417(6) . ?
C1C C2C 1.395(5) . ?
C1C C6C 1.378(5) . ?
C1CC H1CA 0.9900 . ?
C1CC H1CB 0.9900 . ?
C1CC C2CC 1.500(5) . ?
C1D C2D 1.392(4) . ?
C1D C6D 1.387(4) . ?
C1DD H1DA 0.9900 . ?
C1DD H1DB 0.9900 . ?
C1DD C2D' 1.479(13) . ?
C1DD C2DD 1.510(10) . ?
C1M H1MA 0.9900 . ?
C1M H1MB 0.9900 . ?
C1M C3A 1.510(4) . ?
C1M C5B 1.520(4) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.394(4) . ?
C2AA H2AA 0.9900 . ?
C2AA H2AB 0.9900 . ?
C2B H2B 0.9500 . ?
C2B C3B 1.392(5) . ?
C2BB H2BA 0.9900 . ?
C2BB H2BB 0.9900 . ?
C2C H2C 0.9500 . ?
C2C C3C 1.392(5) . ?
C2CC H2CA 0.9900 . ?
C2CC H2CB 0.9900 . ?
C2D H2D 0.9500 . ?
C2D C3D 1.382(5) . ?
C2M H2MA 0.9900 . ?
C2M H2MB 0.9900 . ?
C2M C3B 1.520(4) . ?
C2M C5C 1.510(5) . ?
C3A C4A 1.406(4) . ?
C3AA H3AA 0.9800 . ?
C3AA H3AB 0.9800 . ?
C3AA H3AC 0.9800 . ?
C3B C4B 1.395(5) . ?
C3BB H3BA 0.9800 . ?
C3BB H3BB 0.9800 . ?
C3BB H3BC 0.9800 . ?
C3C C3M 1.518(5) . ?
C3C C4C 1.409(5) . ?
C3CC H3CA 0.9800 . ?
C3CC H3CB 0.9800 . ?
C3CC H3CC 0.9800 . ?
C3D C4D 1.410(4) . ?
C3D C4M 1.520(4) . ?
C3M H3MA 0.9900 . ?
C3M H3MB 0.9900 . ?
C3M C5D 1.530(4) . ?
C4A C5A 1.401(4) . ?
C4B C5B 1.403(4) . ?
C4C C5C 1.401(5) . ?
C4D C5D 1.397(5) . ?
C4M H4MA 0.9900 . ?
C4M H4MB 0.9900 . ?
C4M C5A 1.510(4) . ?
C5A C6A 1.391(4) . ?
C5B C6B 1.386(5) . ?
C5C C6C 1.388(5) . ?
C5D C6D 1.382(5) . ?
C6A H6A 0.9500 . ?
C6B H6B 0.9500 . ?
C6C H6C 0.9500 . ?
C6D H6D 0.9500 . ?
C7A C8A 1.392(5) . ?
C7A C12A 1.383(5) . ?
C7B C8B 1.373(5) . ?
C7B C12B 1.398(5) . ?
C7C C8C 1.393(5) . ?
C7C C12C 1.400(5) . ?
C7D C8D 1.390(5) . ?
C7D C12D 1.385(5) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.384(5) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.393(6) . ?
C8C H8C 0.9500 . ?
C8C C9C 1.379(6) . ?
C8D H8D 0.9500 . ?
C8D C9D 1.390(5) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.394(5) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.378(7) . ?
C9C H9C 0.9500 . ?
C9C C10C 1.381(6) . ?
C9D H9D 0.9500 . ?
C9D C10D 1.370(6) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.385(5) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.377(8) . ?
C10C H10C 0.9500 . ?
C10C C11C 1.372(6) . ?
C10D H10D 0.9500 . ?
C10D C11D 1.386(5) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.385(5) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.391(6) . ?
C11C H11C 0.9500 . ?
C11C C12C 1.368(6) . ?
C11D H11D 0.9500 . ?
C11D C12D 1.385(5) . ?
C12A H12A 0.9500 . ?
C12B H12B 0.9500 . ?
C12C H12C 0.9500 . ?
C12D H12D 0.9500 . ?
O2D' C2D' 1.436(14) . ?
O2D' C3D' 1.430(14) . ?
C2D' H2DA 0.9900 . ?
C2D' H2DB 0.9900 . ?
C3D' H3DA 0.9800 . ?
C3D' H3DB 0.9800 . ?
C3D' H3DC 0.9800 . ?
O2DD C2DD 1.416(12) . ?
O2DD C3DD 1.420(10) . ?
C2DD H2DC 0.9900 . ?
C2DD H2DD 0.9900 . ?
C3DD H3DD 0.9800 . ?
C3DD H3DE 0.9800 . ?
C3DD H3DF 0.9800 . ?
O1W H1WA 0.8729 . ?
O1W H1WB 0.8692 . ?
O2W H2WA 0.8702 . ?
O2W H2WB 0.8699 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1A N1A C7A C8A 103.3(3) . . . . ?
S1A N1A C7A C12A -73.4(4) . . . . ?
S1A C1A C2A C3A 169.0(2) . . . . ?
S1A C1A C6A C5A -166.7(2) . . . . ?
S1B N1B C7B C8B -126.2(3) . . . . ?
S1B N1B C7B C12B 57.4(4) . . . . ?
S1B C1B C2B C3B 173.8(2) . . . . ?
S1B C1B C6B C5B -174.0(2) . . . . ?
S1C N1C C7C C8C -66.4(4) . . . . ?
S1C N1C C7C C12C 117.2(4) . . . . ?
S1C C1C C2C C3C 177.3(2) . . . . ?
S1C C1C C6C C5C -176.7(2) . . . . ?
S1D N1D C7D C8D -9.7(5) . . . . ?
S1D N1D C7D C12D 172.6(3) . . . . ?
S1D C1D C2D C3D 177.7(2) . . . . ?
S1D C1D C6D C5D -177.0(2) . . . . ?
O1A S1A N1A C7A 69.1(3) . . . . ?
O1A S1A C1A C2A 161.5(3) . . . . ?
O1A S1A C1A C6A -26.3(3) . . . . ?
O1AA C1AA C2AA O2AA -178.7(3) . . . . ?
O1AA C4A C5A C4M -2.5(4) . . . . ?
O1AA C4A C5A C6A 176.7(3) . . . . ?
O1B S1B N1B C7B -161.6(3) . . . . ?
O1B S1B C1B C2B 21.7(3) . . . . ?
O1B S1B C1B C6B -162.7(3) . . . . ?
O1BB C1BB C2BB O2BB 63.9(5) . . . . ?
O1BB C4B C5B C1M -1.1(4) . . . . ?
O1BB C4B C5B C6B -178.4(3) . . . . ?
O1C S1C N1C C7C 158.9(3) . . . . ?
O1C S1C C1C C2C -177.7(3) . . . . ?
O1C S1C C1C C6C 2.4(3) . . . . ?
O1CC C1CC C2CC O2CC -72.4(4) . . . . ?
O1CC C4C C5C C2M -2.7(4) . . . . ?
O1CC C4C C5C C6C -179.7(3) . . . . ?
O1D S1D N1D C7D -179.5(3) . . . . ?
O1D S1D C1D C2D 40.6(3) . . . . ?
O1D S1D C1D C6D -139.7(3) . . . . ?
O1DD C1DD C2D' O2D' 76.8(17) . . . . ?
O1DD C1DD C2DD O2DD -72.1(9) . . . . ?
O1DD C4D C5D C3M -4.5(5) . . . . ?
O1DD C4D C5D C6D 179.2(3) . . . . ?
O2A S1A N1A C7A -162.3(2) . . . . ?
O2A S1A C1A C2A 27.6(3) . . . . ?
O2A S1A C1A C6A -160.2(3) . . . . ?
O2B S1B N1B C7B -33.2(3) . . . . ?
O2B S1B C1B C2B -107.9(3) . . . . ?
O2B S1B C1B C6B 67.7(3) . . . . ?
O2C S1C N1C C7C 30.0(3) . . . . ?
O2C S1C C1C C2C -48.4(3) . . . . ?
O2C S1C C1C C6C 131.8(3) . . . . ?
O2D S1D N1D C7D 52.2(3) . . . . ?
O2D S1D C1D C2D 170.9(2) . . . . ?
O2D S1D C1D C6D -9.4(3) . . . . ?
N1A S1A C1A C2A -84.4(3) . . . . ?
N1A S1A C1A C6A 87.9(3) . . . . ?
N1A C7A C8A C9A -177.6(3) . . . . ?
N1A C7A C12A C11A 175.5(3) . . . . ?
N1B S1B C1B C2B 136.8(3) . . . . ?
N1B S1B C1B C6B -47.7(3) . . . . ?
N1B C7B C8B C9B -177.1(3) . . . . ?
N1B C7B C12B C11B 178.6(3) . . . . ?
N1C S1C C1C C2C 67.1(3) . . . . ?
N1C S1C C1C C6C -112.7(3) . . . . ?
N1C C7C C8C C9C -178.3(4) . . . . ?
N1C C7C C12C C11C 176.6(4) . . . . ?
N1D S1D C1D C2D -71.8(3) . . . . ?
N1D S1D C1D C6D 107.8(3) . . . . ?
N1D C7D C8D C9D -177.1(3) . . . . ?
N1D C7D C12D C11D 175.6(3) . . . . ?
C1A S1A N1A C7A -45.7(3) . . . . ?
C1A C2A C3A C1M 170.4(3) . . . . ?
C1A C2A C3A C4A -4.4(5) . . . . ?
C1AA O1AA C4A C3A 68.1(4) . . . . ?
C1AA O1AA C4A C5A -116.2(3) . . . . ?
C1B S1B N1B C7B 82.8(3) . . . . ?
C1B C2B C3B C2M 177.2(3) . . . . ?
C1B C2B C3B C4B -0.5(5) . . . . ?
C1BB O1BB C4B C3B 78.5(4) . . . . ?
C1BB O1BB C4B C5B -106.3(4) . . . . ?
C1C S1C N1C C7C -86.4(3) . . . . ?
C1C C2C C3C C3M 170.8(3) . . . . ?
C1C C2C C3C C4C -2.0(4) . . . . ?
C1CC O1CC C4C C3C 69.0(4) . . . . ?
C1CC O1CC C4C C5C -116.9(3) . . . . ?
C1D S1D N1D C7D -63.8(3) . . . . ?
C1D C2D C3D C4D -1.5(4) . . . . ?
C1D C2D C3D C4M 178.2(3) . . . . ?
C1DD O1DD C4D C3D 106.9(3) . . . . ?
C1DD O1DD C4D C5D -75.8(4) . . . . ?
C1M C3A C4A O1AA 10.6(5) . . . . ?
C1M C3A C4A C5A -164.8(3) . . . . ?
C1M C5B C6B C1B -176.4(3) . . . . ?
C2A C1A C6A C5A 5.4(5) . . . . ?
C2A C3A C4A O1AA -174.6(3) . . . . ?
C2A C3A C4A C5A 9.9(5) . . . . ?
C2B C1B C6B C5B 1.5(5) . . . . ?
C2B C3B C4B O1BB 178.0(3) . . . . ?
C2B C3B C4B C5B 3.0(5) . . . . ?
C2C C1C C6C C5C 3.5(5) . . . . ?
C2C C3C C3M C5D -105.8(3) . . . . ?
C2C C3C C4C O1CC -179.8(3) . . . . ?
C2C C3C C4C C5C 6.3(4) . . . . ?
C2D C1D C6D C5D 2.7(5) . . . . ?
C2D C3D C4D O1DD -178.4(3) . . . . ?
C2D C3D C4D C5D 4.3(5) . . . . ?
C2D C3D C4M C5A -62.8(4) . . . . ?
C2M C3B C4B O1BB 0.5(5) . . . . ?
C2M C3B C4B C5B -174.6(3) . . . . ?
C2M C5C C6C C1C -176.3(3) . . . . ?
C3A C1M C5B C4B -117.3(3) . . . . ?
C3A C1M C5B C6B 60.0(4) . . . . ?
C3A C4A C5A C4M 173.1(3) . . . . ?
C3A C4A C5A C6A -7.7(5) . . . . ?
C3AA O2AA C2AA C1AA -172.9(4) . . . . ?
C3B C2M C5C C4C -70.9(4) . . . . ?
C3B C2M C5C C6C 106.1(3) . . . . ?
C3B C4B C5B C1M 174.0(3) . . . . ?
C3B C4B C5B C6B -3.2(5) . . . . ?
C3BB O2BB C2BB C1BB 176.6(4) . . . . ?
C3C C3M C5D C4D -117.2(3) . . . . ?
C3C C3M C5D C6D 59.2(4) . . . . ?
C3C C4C C5C C2M 171.3(3) . . . . ?
C3C C4C C5C C6C -5.7(5) . . . . ?
C3CC O2CC C2CC C1CC 179.8(3) . . . . ?
C3D C4D C5D C3M 172.7(3) . . . . ?
C3D C4D C5D C6D -3.6(5) . . . . ?
C3D C4M C5A C4A -64.7(4) . . . . ?
C3D C4M C5A C6A 116.2(3) . . . . ?
C3M C3C C4C O1CC 7.3(4) . . . . ?
C3M C3C C4C C5C -166.5(3) . . . . ?
C3M C5D C6D C1D -176.4(3) . . . . ?
C4A O1AA C1AA C2AA 88.4(3) . . . . ?
C4A C5A C6A C1A 0.0(5) . . . . ?
C4B O1BB C1BB C2BB 84.0(4) . . . . ?
C4B C5B C6B C1B 0.9(5) . . . . ?
C4C O1CC C1CC C2CC 92.4(3) . . . . ?
C4C C3C C3M C5D 66.8(4) . . . . ?
C4C C5C C6C C1C 0.7(5) . . . . ?
C4D O1DD C1DD C2D' -106.2(8) . . . . ?
C4D O1DD C1DD C2DD -86.8(6) . . . . ?
C4D C3D C4M C5A 116.9(3) . . . . ?
C4D C5D C6D C1D 0.1(5) . . . . ?
C4M C3D C4D O1DD 1.9(4) . . . . ?
C4M C3D C4D C5D -175.4(3) . . . . ?
C4M C5A C6A C1A 179.1(3) . . . . ?
C5B C1M C3A C2A -116.4(3) . . . . ?
C5B C1M C3A C4A 58.2(4) . . . . ?
C5C C2M C3B C2B -55.5(4) . . . . ?
C5C C2M C3B C4B 122.0(3) . . . . ?
C6A C1A C2A C3A -3.1(5) . . . . ?
C6B C1B C2B C3B -1.8(5) . . . . ?
C6C C1C C2C C3C -2.8(5) . . . . ?
C6D C1D C2D C3D -1.9(5) . . . . ?
C7A C8A C9A C10A 2.4(5) . . . . ?
C7B C8B C9B C10B -1.4(6) . . . . ?
C7C C8C C9C C10C 1.6(7) . . . . ?
C7D C8D C9D C10D 1.4(6) . . . . ?
C8A C7A C12A C11A -1.1(5) . . . . ?
C8A C9A C10A C11A -1.8(5) . . . . ?
C8B C7B C12B C11B 2.1(5) . . . . ?
C8B C9B C10B C11B 1.7(6) . . . . ?
C8C C7C C12C C11C 0.2(6) . . . . ?
C8C C9C C10C C11C 0.3(7) . . . . ?
C8D C7D C12D C11D -2.2(5) . . . . ?
C8D C9D C10D C11D -1.8(6) . . . . ?
C9A C10A C11A C12A -0.3(6) . . . . ?
C9B C10B C11B C12B -0.1(6) . . . . ?
C9C C10C C11C C12C -2.0(7) . . . . ?
C9D C10D C11D C12D 0.2(6) . . . . ?
C10A C11A C12A C7A 1.7(5) . . . . ?
C10B C11B C12B C7B -1.8(6) . . . . ?
C10C C11C C12C C7C 1.7(7) . . . . ?
C10D C11D C12D C7D 1.8(5) . . . . ?
C12A C7A C8A C9A -1.0(5) . . . . ?
C12B C7B C8B C9B -0.6(5) . . . . ?
C12C C7C C8C C9C -1.9(6) . . . . ?
C12D C7D C8D C9D 0.6(5) . . . . ?
C3D' O2D' C2D' C1DD 178.1(12) . . . . ?
C3DD O2DD C2DD C1DD 179.6(8) . . . . ?
