#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:58:07 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272746 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/11/7061117.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_7061117
loop_
_publ_author_name
'Todorova, Stanislava E.'
'Rusew, Rusi I.'
'Petkova, Zhanina S.'
'Shivachev, Boris L.'
'Nikolova, Rositsa P.'
'Kurteva, Vanya B.'
_publ_section_title
;
 Acylpyrazolones possessing a heterocyclic moiety in the acyl fragment:
 intramolecular vs. intermolecular zwitterionic structures
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1080
_journal_page_last               1086
_journal_paper_doi               10.1039/D1NJ05458A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C17 H24 Cs N3 O7 S, H2 O'
_chemical_formula_sum            'C17 H26 Cs N3 O8 S'
_chemical_formula_weight         565.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-15
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_audit_update_record
;
2021-11-02 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                101.296(4)
_cell_angle_beta                 103.003(3)
_cell_angle_gamma                105.412(4)
_cell_formula_units_Z            2
_cell_length_a                   7.6127(10)
_cell_length_b                   11.6570(11)
_cell_length_c                   15.4167(19)
_cell_measurement_reflns_used    9405
_cell_measurement_temperature    290
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.93
_cell_volume                     1236.6(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      290
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            62002
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.049
_diffrn_reflns_theta_min         2.642
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.624
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1164 before and 0.0459 after correction.
The Ratio of minimum to maximum transmission is 0.8069.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       needle
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4829
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0314P)²+1.0844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0703
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4551
_reflns_number_total             4829
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj05458a2.cif
_cod_data_source_block           mo_b_0178_0m
_cod_depositor_comments
'Adding full bibliography for 7061108--7061121.cif.'
_cod_database_code               7061117
_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   0.854
_shelx_estimated_absorpt_t_min   0.687
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 Cs1-H3WA \\sim Cs1-H3WB
 with sigma of 0.02
3.a Free rotating group:
 O3W(H3WA,H3WB)
3.b Rotating group:
 O2W(H2WA,H2WB), O1W(H1WA,H1WB)
3.c Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C16(H16A,H16B), C15(H15A,H15B), C14(H14A,H14B)
3.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C9(H9), C7(H7), C8(H8)
3.e Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
3.f Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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
Cs1 Cs 0.72106(2) 0.05076(2) 0.43522(2) 0.05028(7) Uani 1 1 d D . . . .
S1 S 0.8912(2) 0.22980(17) 0.92509(7) 0.1203(5) Uani 1 1 d . . . . .
O1 O 0.4665(3) 0.19698(15) 0.36995(12) 0.0471(4) Uani 1 1 d . . . . .
O11 O 0.5446(3) 0.19577(16) 0.56339(12) 0.0496(4) Uani 1 1 d . . . . .
O3W O 1.1276(3) 0.23764(19) 0.57090(15) 0.0590(5) Uani 1 1 d G . . . .
H3WA H 1.129537 0.308664 0.564531 0.089 Uiso 1 1 d DG U . . .
H3WB H 1.202916 0.217962 0.542189 0.089 Uiso 1 1 d DG U . . .
N1 N 0.6094(3) 0.39896(18) 0.36871(13) 0.0393(4) Uani 1 1 d . . . . .
O2W O 1.1520(3) 0.0770(2) 0.40854(15) 0.0656(5) Uani 1 1 d . . . . .
H2WA H 1.250047 0.114670 0.393750 0.098 Uiso 1 1 d R U . . .
H2WB H 1.081012 0.021146 0.358326 0.098 Uiso 1 1 d R U . . .
O1W O 0.6663(3) -0.1996(2) 0.26788(15) 0.0658(5) Uani 1 1 d . . . . .
H1WA H 0.549013 -0.246037 0.248965 0.099 Uiso 1 1 d R U . . .
H1WB H 0.727203 -0.244567 0.290415 0.099 Uiso 1 1 d R U . . .
N2 N 0.7281(3) 0.51101(19) 0.43129(14) 0.0434(4) Uani 1 1 d . . . . .
N3 N 0.7277(3) 0.3114(2) 0.74824(13) 0.0448(5) Uani 1 1 d . . . . .
O5 O 0.8444(4) 0.0207(3) 0.24654(17) 0.0806(7) Uani 1 1 d . . . . .
C1 C 0.5650(3) 0.3069(2) 0.41250(16) 0.0369(5) Uani 1 1 d . . . . .
C2 C 0.6589(3) 0.3666(2) 0.50863(15) 0.0364(4) Uani 1 1 d . . . . .
C11 C 0.6402(3) 0.3054(2) 0.57991(15) 0.0381(5) Uani 1 1 d . . . . .
C3 C 0.7558(3) 0.4910(2) 0.51326(16) 0.0404(5) Uani 1 1 d . . . . .
C5 C 0.5559(3) 0.3904(2) 0.27328(16) 0.0402(5) Uani 1 1 d . . . . .
C12 C 0.7422(4) 0.3810(2) 0.67958(17) 0.0479(6) Uani 1 1 d . . . . .
H12A H 0.875916 0.418014 0.685438 0.058 Uiso 1 1 calc R U . . .
H12B H 0.690534 0.447701 0.693509 0.058 Uiso 1 1 calc R U . . .
C6 C 0.6618(4) 0.4779(3) 0.23946(19) 0.0517(6) Uani 1 1 d . . . . .
H6 H 0.767583 0.542070 0.279543 0.062 Uiso 1 1 calc R U . . .
C10 C 0.3969(4) 0.2961(3) 0.21288(18) 0.0538(6) Uani 1 1 d . . . . .
H10 H 0.324110 0.237287 0.234844 0.065 Uiso 1 1 calc R U . . .
C13 C 0.8406(5) 0.2276(3) 0.7432(2) 0.0601(7) Uani 1 1 d . . . . .
H13A H 0.974638 0.275699 0.760926 0.072 Uiso 1 1 calc R U . . .
H13B H 0.805418 0.177346 0.679974 0.072 Uiso 1 1 calc R U . . .
C4 C 0.8788(4) 0.5982(2) 0.59465(19) 0.0552(7) Uani 1 1 d . . . . .
H4A H 0.922534 0.669933 0.573681 0.083 Uiso 1 1 calc R U . . .
H4B H 0.986448 0.578612 0.626072 0.083 Uiso 1 1 calc R U . . .
H4C H 0.806325 0.614543 0.636331 0.083 Uiso 1 1 calc R U . . .
C9 C 0.3477(5) 0.2902(3) 0.1195(2) 0.0656(8) Uani 1 1 d . . . . .
H9 H 0.240589 0.227362 0.079064 0.079 Uiso 1 1 calc R U . . .
C7 C 0.6097(5) 0.4694(3) 0.1462(2) 0.0650(8) Uani 1 1 d . . . . .
H7 H 0.681093 0.528326 0.123767 0.078 Uiso 1 1 calc R U . . .
C16 C 0.7942(5) 0.4008(3) 0.84026(19) 0.0658(8) Uani 1 1 d . . . . .
H16A H 0.726270 0.460400 0.839654 0.079 Uiso 1 1 calc R U . . .
H16B H 0.928862 0.445350 0.854358 0.079 Uiso 1 1 calc R U . . .
C8 C 0.4543(5) 0.3755(3) 0.0860(2) 0.0678(8) Uani 1 1 d . . . . .
H8 H 0.421553 0.369705 0.023012 0.081 Uiso 1 1 calc R U . . .
C15 C 0.7626(6) 0.3370(5) 0.9143(2) 0.0868(12) Uani 1 1 d . . . . .
H15A H 0.627539 0.293316 0.900187 0.104 Uiso 1 1 calc R U . . .
H15B H 0.801436 0.399006 0.973172 0.104 Uiso 1 1 calc R U . . .
C14 C 0.8097(7) 0.1448(4) 0.8056(3) 0.0888(12) Uani 1 1 d . . . . .
H14A H 0.876887 0.085574 0.796154 0.107 Uiso 1 1 calc R U . . .
H14B H 0.674942 0.098992 0.789205 0.107 Uiso 1 1 calc R U . . .
C17 C 0.7846(11) 0.0548(5) 0.1655(3) 0.134(3) Uani 1 1 d . . . . .
O3 O 0.8142(12) 0.1812(6) 0.1787(4) 0.220(3) Uani 1 1 d . . . . .
O4 O 0.750(2) -0.0262(7) 0.0832(4) 0.316(7) Uani 1 1 d . . . . .
H4 H 0.732186 -0.096110 0.089835 0.474 Uiso 1 1 calc R U . . .
H5 H 0.786(7) -0.047(5) 0.240(3) 0.107(18) Uiso 1 1 d . . . . .
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'
Cs Cs -0.3680 2.1192 '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
Cs1 Cs1 Cs1 112.971(10) 2_656 2_756 ?
Cs1 Cs1 H2WB 155.5 2_656 . ?
Cs1 Cs1 H2WB 47.6 2_756 . ?
Cs1 Cs1 H5 85.3(9) 2_756 . ?
Cs1 Cs1 H5 136.2(9) 2_656 . ?
O1 Cs1 Cs1 78.45(3) . 2_656 ?
O1 Cs1 Cs1 161.30(3) . 2_756 ?
O1 Cs1 O11 56.52(5) . . ?
O1 Cs1 O11 106.21(5) . 2_656 ?
O1 Cs1 O2W 144.70(5) . 2_756 ?
O1 Cs1 H2WB 124.7 . . ?
O1 Cs1 O5 91.46(6) . . ?
O1 Cs1 H5 96.5(9) . . ?
O11 Cs1 Cs1 46.17(4) 2_656 2_656 ?
O11 Cs1 Cs1 92.03(4) 2_656 2_756 ?
O11 Cs1 Cs1 45.07(3) . 2_656 ?
O11 Cs1 Cs1 120.41(3) . 2_756 ?
O11 Cs1 O11 91.24(5) 2_656 . ?
O11 Cs1 O2W 89.68(5) . 2_756 ?
O11 Cs1 O2W 60.49(5) 2_656 2_756 ?
O11 Cs1 H2WB 151.7 . . ?
O11 Cs1 H2WB 112.8 2_656 . ?
O11 Cs1 O5 110.09(6) 2_656 . ?
O11 Cs1 O5 146.09(6) . . ?
O11 Cs1 H5 96.4(9) 2_656 . ?
O11 Cs1 H5 153.0(9) . . ?
O2W Cs1 Cs1 69.34(4) 2_756 2_656 ?
O2W Cs1 Cs1 43.64(4) 2_756 2_756 ?
O2W Cs1 H2WB 89.6 2_756 . ?
O2W Cs1 O5 123.54(7) 2_756 . ?
O2W Cs1 H5 116.6(9) 2_756 . ?
H2WB Cs1 H5 43.0 . . ?
O5 Cs1 Cs1 85.93(5) . 2_756 ?
O5 Cs1 Cs1 147.36(5) . 2_656 ?
O5 Cs1 H2WB 39.2 . . ?
O5 Cs1 H5 13.7(9) . . ?
C14 S1 C15 96.96(17) . . ?
C1 O1 Cs1 103.36(14) . . ?
Cs1 O11 Cs1 88.76(5) 2_656 . ?
C11 O11 Cs1 104.96(15) . . ?
C11 O11 Cs1 165.63(16) . 2_656 ?
H3WA O3W H3WB 104.6 . . ?
N2 N1 C5 119.55(19) . . ?
C1 N1 N2 111.76(18) . . ?
C1 N1 C5 128.7(2) . . ?
Cs1 O2W H2WA 109.8 2_756 . ?
Cs1 O2W H2WB 109.7 2_756 . ?
H2WA O2W H2WB 104.1 . . ?
H1WA O1W H1WB 104.3 . . ?
C3 N2 N1 106.10(19) . . ?
C12 N3 C13 110.7(2) . . ?
C12 N3 C16 108.0(2) . . ?
C13 N3 C16 111.1(2) . . ?
Cs1 O5 H5 80(4) . . ?
C17 O5 Cs1 132.0(3) . . ?
C17 O5 H5 109(4) . . ?
O1 C1 N1 123.3(2) . . ?
O1 C1 C2 132.0(2) . . ?
N1 C1 C2 104.71(19) . . ?
C1 C2 C11 123.1(2) . . ?
C3 C2 C1 105.45(19) . . ?
C3 C2 C11 131.4(2) . . ?
O11 C11 C2 122.8(2) . . ?
O11 C11 C12 119.5(2) . . ?
C2 C11 C12 117.7(2) . . ?
N2 C3 C2 112.0(2) . . ?
N2 C3 C4 117.4(2) . . ?
C2 C3 C4 130.7(2) . . ?
C6 C5 N1 119.8(2) . . ?
C6 C5 C10 119.5(2) . . ?
C10 C5 N1 120.7(2) . . ?
N3 C12 C11 114.9(2) . . ?
N3 C12 H12A 108.5 . . ?
N3 C12 H12B 108.5 . . ?
C11 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.8(3) . . ?
C7 C6 H6 120.1 . . ?
C5 C10 H10 120.3 . . ?
C9 C10 C5 119.4(3) . . ?
C9 C10 H10 120.3 . . ?
N3 C13 H13A 109.3 . . ?
N3 C13 H13B 109.3 . . ?
N3 C13 C14 111.5(3) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C9 H9 119.5 . . ?
C8 C9 C10 121.0(3) . . ?
C8 C9 H9 119.5 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.0(3) . . ?
C8 C7 H7 119.5 . . ?
N3 C16 H16A 109.3 . . ?
N3 C16 H16B 109.4 . . ?
N3 C16 C15 111.4(3) . . ?
H16A C16 H16B 108.0 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
S1 C15 H15A 109.0 . . ?
S1 C15 H15B 109.0 . . ?
C16 C15 S1 113.0(3) . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
S1 C14 H14A 109.2 . . ?
S1 C14 H14B 109.2 . . ?
C13 C14 S1 112.2(3) . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
O3 C17 O5 114.5(4) . . ?
O4 C17 O5 118.7(5) . . ?
O4 C17 O3 124.6(5) . . ?
C17 O4 H4 109.5 . . ?
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
Cs1 Cs1 4.3071(5) 2_656 ?
Cs1 Cs1 4.8173(6) 2_756 ?
Cs1 O1 3.0370(19) . ?
Cs1 O11 3.1079(19) . ?
Cs1 O11 3.0502(17) 2_656 ?
Cs1 O2W 3.175(2) 2_756 ?
Cs1 H2WB 3.2921 . ?
Cs1 O5 3.236(3) . ?
Cs1 H5 3.20(5) . ?
S1 C15 1.791(5) . ?
S1 C14 1.790(4) . ?
O1 C1 1.254(3) . ?
O11 C11 1.234(3) . ?
O3W H3WA 0.8493 . ?
O3W H3WB 0.8498 . ?
N1 N2 1.393(3) . ?
N1 C1 1.384(3) . ?
N1 C5 1.411(3) . ?
O2W H2WA 0.8620 . ?
O2W H2WB 0.8619 . ?
O1W H1WA 0.8596 . ?
O1W H1WB 0.8595 . ?
N2 C3 1.310(3) . ?
N3 C12 1.460(3) . ?
N3 C13 1.465(4) . ?
N3 C16 1.474(3) . ?
O5 C17 1.400(5) . ?
O5 H5 0.77(5) . ?
C1 C2 1.430(3) . ?
C2 C11 1.435(3) . ?
C2 C3 1.422(3) . ?
C11 C12 1.520(3) . ?
C3 C4 1.499(3) . ?
C5 C6 1.386(4) . ?
C5 C10 1.388(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C6 H6 0.9300 . ?
C6 C7 1.379(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.386(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.502(5) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C9 H9 0.9300 . ?
C9 C8 1.370(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.371(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.509(5) . ?
C8 H8 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C17 O3 1.395(7) . ?
C17 O4 1.349(7) . ?
O4 H4 0.8200 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2W H2WA O1 0.86 1.83 2.688(3) 176.4 1_655 yes
O2W H2WB O5 0.86 2.19 2.839(3) 131.6 . yes
O1W H1WA N3 0.86 2.05 2.866(3) 157.2 2_656 yes
O1W H1WB O3W 0.86 2.15 2.808(3) 133.1 2_756 yes
C10 H10 O1 0.93 2.32 2.885(3) 118.9 . yes
C13 H13B O11 0.97 2.45 3.040(3) 119.1 . yes
C4 H4A O3W 0.96 2.66 3.477(3) 143.8 2_766 yes
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
Cs1 O1 C1 N1 124.5(2) . . . . ?
Cs1 O1 C1 C2 -53.3(3) . . . . ?
Cs1 O11 C11 C2 58.4(2) . . . . ?
Cs1 O11 C11 C2 -139.3(5) 2_656 . . . ?
Cs1 O11 C11 C12 -122.2(2) . . . . ?
Cs1 O11 C11 C12 40.1(8) 2_656 . . . ?
Cs1 O5 C17 O3 59.7(8) . . . . ?
Cs1 O5 C17 O4 -136.2(9) . . . . ?
O1 C1 C2 C11 -5.8(4) . . . . ?
O1 C1 C2 C3 177.1(2) . . . . ?
O11 C11 C12 N3 4.4(3) . . . . ?
N1 N2 C3 C2 0.3(3) . . . . ?
N1 N2 C3 C4 -179.5(2) . . . . ?
N1 C1 C2 C11 176.0(2) . . . . ?
N1 C1 C2 C3 -1.1(2) . . . . ?
N1 C5 C6 C7 179.9(3) . . . . ?
N1 C5 C10 C9 179.9(3) . . . . ?
N2 N1 C1 O1 -177.0(2) . . . . ?
N2 N1 C1 C2 1.3(3) . . . . ?
N2 N1 C5 C6 19.2(3) . . . . ?
N2 N1 C5 C10 -160.1(2) . . . . ?
N3 C13 C14 S1 -64.2(4) . . . . ?
N3 C16 C15 S1 61.8(3) . . . . ?
C1 N1 N2 C3 -1.0(3) . . . . ?
C1 N1 C5 C6 -158.3(2) . . . . ?
C1 N1 C5 C10 22.4(4) . . . . ?
C1 C2 C11 O11 1.5(4) . . . . ?
C1 C2 C11 C12 -177.9(2) . . . . ?
C1 C2 C3 N2 0.5(3) . . . . ?
C1 C2 C3 C4 -179.8(3) . . . . ?
C2 C11 C12 N3 -176.2(2) . . . . ?
C11 C2 C3 N2 -176.3(2) . . . . ?
C11 C2 C3 C4 3.4(4) . . . . ?
C3 C2 C11 O11 177.8(2) . . . . ?
C3 C2 C11 C12 -1.6(4) . . . . ?
C5 N1 N2 C3 -179.0(2) . . . . ?
C5 N1 C1 O1 0.7(4) . . . . ?
C5 N1 C1 C2 179.0(2) . . . . ?
C5 C6 C7 C8 0.0(5) . . . . ?
C5 C10 C9 C8 0.5(5) . . . . ?
C12 N3 C13 C14 -173.4(3) . . . . ?
C12 N3 C16 C15 173.4(3) . . . . ?
C6 C5 C10 C9 0.6(4) . . . . ?
C6 C7 C8 C9 1.1(5) . . . . ?
C10 C5 C6 C7 -0.8(4) . . . . ?
C10 C9 C8 C7 -1.4(5) . . . . ?
C13 N3 C12 C11 70.8(3) . . . . ?
C13 N3 C16 C15 -65.0(3) . . . . ?
C16 N3 C12 C11 -167.3(2) . . . . ?
C16 N3 C13 C14 66.6(4) . . . . ?
C15 S1 C14 C13 52.8(3) . . . . ?
C14 S1 C15 C16 -52.0(3) . . . . ?
