#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:20:47 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289377 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/25/7132551.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_7132551
loop_
_publ_author_name
'Zhang, Xin'
'Mao, Lijun'
'He, Rongjing'
'Shi, Yanting'
'Li, Lingyi'
'Li, Shuo'
'Zhu, Chenghao'
'Zhang, Yanjing'
'Ma, Da'
_publ_section_title
;
 Tunable cyclic operation of dissipative molecular switches based on anion
 recognition.
;
_journal_issue                   9
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1180
_journal_page_last               1183
_journal_paper_doi               10.1039/d3cc05912j
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C62 H62 N14 O18 S2'
_chemical_formula_weight         1355.37
_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
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-10-06 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                103.568(5)
_cell_angle_beta                 105.921(4)
_cell_angle_gamma                102.220(4)
_cell_formula_units_Z            1
_cell_length_a                   8.6132(6)
_cell_length_b                   14.1366(11)
_cell_length_c                   15.1958(12)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      71.91
_cell_measurement_theta_min      3.18
_cell_volume                     1652.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12552
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.488
_diffrn_reflns_theta_min         3.182
_exptl_absorpt_coefficient_mu    1.419
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         6539
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0519
_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)+(0.0589P)²+0.9910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1452
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5092
_reflns_number_total             6539
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc05912j2.cif
_cod_data_source_block           platon_sq
_cod_depositor_comments          'Adding full bibliography for 7132551.cif.'
_cod_database_code               7132551
_shelx_shelxl_version_number     2019/2
_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   0.784
_shelx_estimated_absorpt_t_max   0.871
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
S1 S 0.53169(8) 0.98596(6) 0.74221(5) 0.0596(2) Uani 1 1 d . . . . .
N1 N 0.6040(2) 0.88942(17) 0.73482(15) 0.0537(5) Uani 1 1 d . . . . .
N2 N 0.6922(2) 1.07377(17) 0.74995(14) 0.0513(5) Uani 1 1 d . . . . .
N3 N 0.6782(3) 0.69265(15) 0.64502(15) 0.0480(5) Uani 1 1 d . . . . .
N4 N 0.4946(2) 0.62984(13) 0.50100(14) 0.0409(4) Uani 1 1 d . . . . .
N5 N 0.5119(2) 0.66230(13) 0.36187(13) 0.0402(4) Uani 1 1 d . . . . .
N6 N 0.5562(3) 0.70304(17) 0.23100(14) 0.0528(5) Uani 1 1 d . . . . .
N7 N 0.7940(3) 0.76684(18) 0.21627(15) 0.0577(6) Uani 1 1 d . . . . .
O1 O 0.1711(2) 0.69114(13) 0.98520(15) 0.0607(5) Uani 1 1 d . . . . .
O2 O -0.0871(2) 0.66632(13) 0.99128(17) 0.0687(6) Uani 1 1 d . . . . .
O3 O 1.04629(19) 0.19545(13) 0.51065(13) 0.0532(4) Uani 1 1 d . . . . .
O4 O 0.8676(3) 0.28843(14) 0.5018(2) 0.0799(7) Uani 1 1 d . . . . .
C1 C 0.7644(3) 0.92327(19) 0.73822(15) 0.0448(5) Uani 1 1 d . . . . .
C2 C 0.8792(3) 0.8638(2) 0.73376(16) 0.0494(6) Uani 1 1 d . . . . .
C3 C 1.0356(3) 0.9134(2) 0.73806(19) 0.0580(7) Uani 1 1 d . . . . .
H3 H 1.114298 0.876754 0.735364 0.070 Uiso 1 1 calc R U . . .
C4 C 1.0848(3) 1.0179(2) 0.74643(19) 0.0582(7) Uani 1 1 d . . . . .
H4 H 1.194698 1.047764 0.748436 0.070 Uiso 1 1 calc R U . . .
C5 C 0.9799(3) 1.0775(2) 0.75173(16) 0.0478(5) Uani 1 1 d . . . . .
C6 C 0.8141(3) 1.02839(19) 0.74657(15) 0.0443(5) Uani 1 1 d . . . . .
C7 C 0.8311(4) 0.7541(2) 0.72835(19) 0.0579(6) Uani 1 1 d . . . . .
H7C H 0.925047 0.726691 0.723798 0.069 Uiso 1 1 calc R U . . .
H7D H 0.811112 0.748525 0.787658 0.069 Uiso 1 1 calc R U . . .
C8 C 0.6532(3) 0.68923(17) 0.55413(17) 0.0417(5) Uani 1 1 d . . . . .
H8 H 0.733(3) 0.7222(19) 0.5308(19) 0.051(7) Uiso 1 1 d . . . . .
C9 C 0.4204(3) 0.59380(19) 0.5615(2) 0.0531(6) Uani 1 1 d . . . . .
H9 H 0.310528 0.549948 0.543317 0.064 Uiso 1 1 calc R U . . .
C10 C 0.5336(4) 0.6328(2) 0.6505(2) 0.0565(7) Uani 1 1 d . . . . .
H10 H 0.517985 0.621752 0.706547 0.068 Uiso 1 1 calc R U . . .
C11 C 0.4163(3) 0.61320(15) 0.40106(17) 0.0408(5) Uani 1 1 d . . . . .
C12 C 0.2519(3) 0.5518(2) 0.3521(2) 0.0590(7) Uani 1 1 d . . . . .
H12 H 0.189354 0.516794 0.382685 0.071 Uiso 1 1 calc R U . . .
C13 C 0.1844(3) 0.5443(3) 0.2572(2) 0.0739(9) Uani 1 1 d . . . . .
H13 H 0.072498 0.503949 0.221482 0.089 Uiso 1 1 calc R U . . .
C14 C 0.2788(3) 0.5953(2) 0.2134(2) 0.0673(8) Uani 1 1 d . . . . .
H14 H 0.233710 0.591606 0.148470 0.081 Uiso 1 1 calc R U . . .
C15 C 0.4431(3) 0.65230(18) 0.26958(17) 0.0469(5) Uani 1 1 d . . . . .
C16 C 0.7232(3) 0.74041(18) 0.27671(17) 0.0454(5) Uani 1 1 d . . . . .
H16 H 0.780(3) 0.7467(19) 0.341(2) 0.050(7) Uiso 1 1 d . . . . .
C17 C 0.6695(4) 0.7452(3) 0.1289(2) 0.0937(13) Uani 1 1 d . . . . .
H17C H 0.685938 0.756156 0.073035 0.112 Uiso 1 1 calc R U . . .
C18 C 0.5212(4) 0.7060(3) 0.1376(2) 0.0869(11) Uani 1 1 d . . . . .
H18B H 0.414092 0.684550 0.089544 0.104 Uiso 1 1 calc R U . . .
C19 C 0.9748(3) 0.8116(2) 0.2383(2) 0.0564(6) Uani 1 1 d . . . . .
H19A H 1.009152 0.775645 0.186875 0.068 Uiso 1 1 calc R U . . .
H19B H 1.037421 0.802175 0.298413 0.068 Uiso 1 1 calc R U . . .
C20 C 0.0458(3) 0.72118(16) 0.98935(17) 0.0426(5) Uani 1 1 d . . . . .
C21 C -0.0785(3) 0.96503(15) 0.99216(14) 0.0346(4) Uani 1 1 d . . . . .
C22 C -0.0845(3) 0.86276(15) 0.98595(15) 0.0372(4) Uani 1 1 d . . . . .
H22 H -0.187866 0.815825 0.975818 0.045 Uiso 1 1 calc R U . . .
C23 C 0.0567(3) 0.83033(15) 0.99435(15) 0.0371(4) Uani 1 1 d . . . . .
C24 C 0.2118(3) 0.90086(16) 1.00908(16) 0.0415(5) Uani 1 1 d . . . . .
H24 H 0.308816 0.879118 1.014316 0.050 Uiso 1 1 calc R U . . .
C25 C 0.2225(3) 1.00027(16) 1.01583(16) 0.0412(5) Uani 1 1 d . . . . .
H25 H 0.326909 1.046131 1.025913 0.049 Uiso 1 1 calc R U . . .
C26 C 0.9042(3) 0.20686(17) 0.50309(16) 0.0429(5) Uani 1 1 d . . . . .
C27 C 0.6610(3) -0.06182(16) 0.47545(17) 0.0412(5) Uani 1 1 d . . . . .
H27 H 0.676375 -0.126909 0.462639 0.049 Uiso 1 1 calc R U . . .
C28 C 0.7835(3) 0.01885(16) 0.47849(16) 0.0404(5) Uani 1 1 d . . . . .
H28O H 0.882146 0.008637 0.468064 0.049 Uiso 1 1 calc R U . . .
C29 C 0.7644(2) 0.11764(15) 0.49708(15) 0.0360(4) Uani 1 1 d . . . . .
C30 C 0.6191(3) 0.13106(15) 0.51122(16) 0.0386(5) Uani 1 1 d . . . . .
H30 H 0.605464 0.196575 0.522932 0.046 Uiso 1 1 calc R U . . .
C31 C 0.4893(2) 0.04939(15) 0.50874(14) 0.0336(4) Uani 1 1 d . . . . .
O5 O 0.4111(3) 0.3716(2) 0.13494(18) 0.0849(7) Uani 1 1 d D . . . .
H5A H 0.480(5) 0.424(3) 0.129(4) 0.139(19) Uiso 1 1 d D . . . .
H5B H 0.312(3) 0.368(3) 0.096(3) 0.100(13) Uiso 1 1 d D . . . .
O6 O 0.8537(4) 0.51241(18) 0.0671(2) 0.0910(8) Uani 1 1 d D . . . .
H6A H 0.875(5) 0.552(2) 0.034(2) 0.087(11) Uiso 1 1 d D . . . .
H6B H 0.872(6) 0.456(2) 0.046(3) 0.121(16) Uiso 1 1 d D . . . .
O7 O 0.8520(3) 0.54367(18) 0.3841(3) 0.1083(10) Uani 1 1 d D U . . .
H7A H 0.943(5) 0.593(3) 0.426(3) 0.162 Uiso 1 1 d D U . . .
H7B H 0.892(6) 0.489(3) 0.377(4) 0.162 Uiso 1 1 d D U . . .
O8 O 0.6925(5) 0.5302(2) 0.1965(3) 0.1189(12) Uani 1 1 d D U . . .
H8A H 0.748(7) 0.505(4) 0.241(3) 0.15(3) Uiso 1 1 d D . . . .
H8B H 0.754(5) 0.525(3) 0.158(3) 0.121(16) Uiso 1 1 d D . . . .
O9 O 0.871(3) 0.3448(15) 0.3230(14) 0.090(4) Uani 0.33(2) 1 d . U P . .
O9' O 0.9572(16) 0.3729(4) 0.3780(10) 0.093(3) Uani 0.67(2) 1 d . U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 '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'
S S 0.3331 0.5567 '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
N2 S1 N1 101.54(11) . . ?
C1 N1 S1 106.10(18) . . ?
C6 N2 S1 105.52(18) . . ?
C8 N3 C10 109.0(2) . . ?
C8 N3 C7 126.1(2) . . ?
C10 N3 C7 124.8(2) . . ?
C8 N4 C9 108.3(2) . . ?
C8 N4 C11 124.92(18) . . ?
C9 N4 C11 126.7(2) . . ?
C11 N5 C15 116.90(19) . . ?
C16 N6 C18 108.7(2) . . ?
C16 N6 C15 123.4(2) . . ?
C18 N6 C15 127.0(2) . . ?
C16 N7 C17 108.6(2) . . ?
C16 N7 C19 125.6(2) . . ?
C17 N7 C19 125.8(2) . . ?
N1 C1 C6 112.9(2) . . ?
N1 C1 C2 126.1(2) . . ?
C6 C1 C2 120.9(2) . . ?
C3 C2 C1 116.4(2) . . ?
C3 C2 C7 121.9(2) . . ?
C1 C2 C7 121.7(2) . . ?
C2 C3 C4 122.6(2) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 122.9(2) . . ?
C5 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C4 C5 C6 116.4(2) . . ?
C4 C5 C19 125.3(2) . 2_776 ?
C6 C5 C19 118.2(2) . 2_776 ?
N2 C6 C1 113.9(2) . . ?
N2 C6 C5 125.3(2) . . ?
C1 C6 C5 120.8(2) . . ?
N3 C7 C2 112.3(2) . . ?
N3 C7 H7C 109.1 . . ?
C2 C7 H7C 109.1 . . ?
N3 C7 H7D 109.1 . . ?
C2 C7 H7D 109.1 . . ?
H7C C7 H7D 107.9 . . ?
N3 C8 N4 107.99(19) . . ?
N3 C8 H8 125.9(16) . . ?
N4 C8 H8 126.1(16) . . ?
C10 C9 N4 107.4(2) . . ?
C10 C9 H9 126.3 . . ?
N4 C9 H9 126.3 . . ?
C9 C10 N3 107.3(2) . . ?
C9 C10 H10 126.3 . . ?
N3 C10 H10 126.3 . . ?
N5 C11 C12 124.4(2) . . ?
N5 C11 N4 114.37(19) . . ?
C12 C11 N4 121.2(2) . . ?
C13 C12 C11 117.0(2) . . ?
C13 C12 H12 121.5 . . ?
C11 C12 H12 121.5 . . ?
C12 C13 C14 120.6(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 116.8(3) . . ?
C13 C14 H14 121.6 . . ?
C15 C14 H14 121.6 . . ?
N5 C15 C14 124.2(2) . . ?
N5 C15 N6 113.74(19) . . ?
C14 C15 N6 122.0(2) . . ?
N7 C16 N6 108.4(2) . . ?
N7 C16 H16 125.9(16) . . ?
N6 C16 H16 125.7(16) . . ?
C18 C17 N7 108.0(3) . . ?
C18 C17 H17C 126.0 . . ?
N7 C17 H17C 126.0 . . ?
C17 C18 N6 106.4(3) . . ?
C17 C18 H18B 126.8 . . ?
N6 C18 H18B 126.8 . . ?
N7 C19 C5 112.5(2) . 2_776 ?
N7 C19 H19A 109.1 . . ?
C5 C19 H19A 109.1 2_776 . ?
N7 C19 H19B 109.1 . . ?
C5 C19 H19B 109.1 2_776 . ?
H19A C19 H19B 107.8 . . ?
O2 C20 O1 123.8(2) . . ?
O2 C20 C23 118.0(2) . . ?
O1 C20 C23 118.2(2) . . ?
C25 C21 C22 122.42(19) 2_577 . ?
C25 C21 C21 119.1(2) 2_577 2_577 ?
C22 C21 C21 118.5(2) . 2_577 ?
C23 C22 C21 121.73(19) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C24 119.03(18) . . ?
C22 C23 C20 120.08(19) . . ?
C24 C23 C20 120.88(19) . . ?
C25 C24 C23 120.9(2) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C21 120.8(2) . 2_577 ?
C24 C25 H25 119.6 . . ?
C21 C25 H25 119.6 2_577 . ?
O3 C26 O4 124.9(2) . . ?
O3 C26 C29 118.4(2) . . ?
O4 C26 C29 116.7(2) . . ?
C28 C27 C31 121.17(19) . 2_656 ?
C28 C27 H27 119.4 . . ?
C31 C27 H27 119.4 2_656 . ?
C27 C28 C29 120.98(19) . . ?
C27 C28 H28O 119.5 . . ?
C29 C28 H28O 119.5 . . ?
C30 C29 C28 118.77(19) . . ?
C30 C29 C26 121.05(19) . . ?
C28 C29 C26 120.17(18) . . ?
C29 C30 C31 121.97(19) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C30 C31 C27 122.90(18) . 2_656 ?
C30 C31 C31 118.8(2) . 2_656 ?
C27 C31 C31 118.3(2) 2_656 2_656 ?
H5A O5 H5B 103(3) . . ?
H6A O6 H6B 111(3) . . ?
H7A O7 H7B 102(4) . . ?
H8A O8 H8B 100(4) . . ?
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
S1 N2 1.607(2) . ?
S1 N1 1.609(2) . ?
N1 C1 1.345(3) . ?
N2 C6 1.347(3) . ?
N3 C8 1.326(3) . ?
N3 C10 1.385(3) . ?
N3 C7 1.475(3) . ?
N4 C8 1.347(3) . ?
N4 C9 1.386(3) . ?
N4 C11 1.421(3) . ?
N5 C11 1.317(3) . ?
N5 C15 1.324(3) . ?
N6 C16 1.337(3) . ?
N6 C18 1.381(3) . ?
N6 C15 1.422(3) . ?
N7 C16 1.314(3) . ?
N7 C17 1.377(4) . ?
N7 C19 1.461(3) . ?
O1 C20 1.252(3) . ?
O2 C20 1.251(3) . ?
O3 C26 1.246(3) . ?
O4 C26 1.261(3) . ?
C1 C6 1.421(4) . ?
C1 C2 1.432(3) . ?
C2 C3 1.357(4) . ?
C2 C7 1.495(4) . ?
C3 C4 1.413(4) . ?
C3 H3 0.9400 . ?
C4 C5 1.364(4) . ?
C4 H4 0.9400 . ?
C5 C6 1.421(3) . ?
C5 C19 1.494(4) 2_776 ?
C7 H7C 0.9800 . ?
C7 H7D 0.9800 . ?
C8 H8 0.94(3) . ?
C9 C10 1.335(4) . ?
C9 H9 0.9400 . ?
C10 H10 0.9400 . ?
C11 C12 1.382(3) . ?
C12 C13 1.369(4) . ?
C12 H12 0.9400 . ?
C13 C14 1.377(4) . ?
C13 H13 0.9400 . ?
C14 C15 1.383(3) . ?
C14 H14 0.9400 . ?
C16 H16 0.94(3) . ?
C17 C18 1.335(5) . ?
C17 H17C 0.9400 . ?
C18 H18B 0.9400 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 C23 1.508(3) . ?
C21 C25 1.413(3) 2_577 ?
C21 C22 1.415(3) . ?
C21 C21 1.418(4) 2_577 ?
C22 C23 1.373(3) . ?
C22 H22 0.9400 . ?
C23 C24 1.412(3) . ?
C24 C25 1.366(3) . ?
C24 H24 0.9400 . ?
C25 H25 0.9400 . ?
C26 C29 1.514(3) . ?
C27 C28 1.362(3) . ?
C27 C31 1.418(3) 2_656 ?
C27 H27 0.9400 . ?
C28 C29 1.412(3) . ?
C28 H28O 0.9400 . ?
C29 C30 1.370(3) . ?
C30 C31 1.413(3) . ?
C30 H30 0.9400 . ?
C31 C31 1.420(4) 2_656 ?
O5 H5A 0.88(3) . ?
O5 H5B 0.88(2) . ?
O6 H6A 0.85(2) . ?
O6 H6B 0.85(2) . ?
O7 H7A 0.89(3) . ?
O7 H7B 0.90(3) . ?
O8 H8A 0.91(3) . ?
O8 H8B 0.88(3) . ?
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
C7 H7C O9 0.98 2.39 3.354(10) 167.8 2_766 yes
C7 H7C O9' 0.98 2.42 3.285(5) 147.4 2_766 yes
C8 H8 O3 0.94(3) 2.33(3) 3.270(3) 173(2) 2_766 yes
C10 H10 O5 0.94 2.29 3.180(4) 157.7 2_666 yes
C12 H12 O9' 0.94 2.50 3.360(6) 151.4 1_455 yes
C16 H16 O3 0.94(3) 2.18(3) 3.090(3) 163(2) 2_766 yes
C18 H18B O1 0.94 2.29 3.189(4) 160.4 1_554 yes
O5 H5A O8 0.88(3) 1.93(3) 2.692(4) 143(4) . yes
O5 H5B O2 0.88(2) 1.90(3) 2.775(3) 169(4) 2_566 yes
O6 H6A O2 0.85(2) 1.88(2) 2.711(3) 163(3) 1_654 yes
O6 H6B O1 0.85(2) 1.95(3) 2.744(3) 155(4) 2_666 yes
O7 H7A O4 0.89(3) 1.91(3) 2.796(3) 170(5) 2_766 yes
O7 H7B O9 0.90(3) 1.96(3) 2.801(16) 154(5) . yes
O7 H7B O9' 0.90(3) 1.85(3) 2.744(7) 170(5) . yes
O8 H8A O7 0.91(3) 1.99(4) 2.745(6) 139(5) . yes
O8 H8B O6 0.88(3) 1.82(3) 2.696(4) 172(4) . 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
N2 S1 N1 C1 -0.01(18) . . . . ?
N1 S1 N2 C6 0.19(17) . . . . ?
S1 N1 C1 C6 -0.2(2) . . . . ?
S1 N1 C1 C2 -179.84(19) . . . . ?
N1 C1 C2 C3 179.7(2) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
N1 C1 C2 C7 -2.5(4) . . . . ?
C6 C1 C2 C7 177.9(2) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C7 C2 C3 C4 -177.8(2) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C3 C4 C5 C6 -1.1(4) . . . . ?
C3 C4 C5 C19 179.3(2) . . . 2_776 ?
S1 N2 C6 C1 -0.3(2) . . . . ?
S1 N2 C6 C5 -179.58(18) . . . . ?
N1 C1 C6 N2 0.3(3) . . . . ?
C2 C1 C6 N2 -180.0(2) . . . . ?
N1 C1 C6 C5 179.6(2) . . . . ?
C2 C1 C6 C5 -0.7(3) . . . . ?
C4 C5 C6 N2 -179.6(2) . . . . ?
C19 C5 C6 N2 0.0(3) 2_776 . . . ?
C4 C5 C6 C1 1.2(3) . . . . ?
C19 C5 C6 C1 -179.2(2) 2_776 . . . ?
C8 N3 C7 C2 52.3(3) . . . . ?
C10 N3 C7 C2 -124.2(2) . . . . ?
C3 C2 C7 N3 -125.3(3) . . . . ?
C1 C2 C7 N3 57.1(3) . . . . ?
C10 N3 C8 N4 1.0(3) . . . . ?
C7 N3 C8 N4 -176.0(2) . . . . ?
C9 N4 C8 N3 -1.1(2) . . . . ?
C11 N4 C8 N3 175.35(18) . . . . ?
C8 N4 C9 C10 0.9(3) . . . . ?
C11 N4 C9 C10 -175.5(2) . . . . ?
N4 C9 C10 N3 -0.3(3) . . . . ?
C8 N3 C10 C9 -0.4(3) . . . . ?
C7 N3 C10 C9 176.6(2) . . . . ?
C15 N5 C11 C12 0.9(3) . . . . ?
C15 N5 C11 N4 -177.75(18) . . . . ?
C8 N4 C11 N5 -0.6(3) . . . . ?
C9 N4 C11 N5 175.3(2) . . . . ?
C8 N4 C11 C12 -179.3(2) . . . . ?
C9 N4 C11 C12 -3.4(3) . . . . ?
N5 C11 C12 C13 -1.7(4) . . . . ?
N4 C11 C12 C13 176.9(2) . . . . ?
C11 C12 C13 C14 0.7(5) . . . . ?
C12 C13 C14 C15 0.8(5) . . . . ?
C11 N5 C15 C14 0.9(4) . . . . ?
C11 N5 C15 N6 -176.92(19) . . . . ?
C13 C14 C15 N5 -1.7(4) . . . . ?
C13 C14 C15 N6 175.9(3) . . . . ?
C16 N6 C15 N5 12.4(3) . . . . ?
C18 N6 C15 N5 179.8(3) . . . . ?
C16 N6 C15 C14 -165.5(3) . . . . ?
C18 N6 C15 C14 1.9(5) . . . . ?
C17 N7 C16 N6 -0.5(4) . . . . ?
C19 N7 C16 N6 179.6(2) . . . . ?
C18 N6 C16 N7 0.2(3) . . . . ?
C15 N6 C16 N7 169.6(2) . . . . ?
C16 N7 C17 C18 0.6(5) . . . . ?
C19 N7 C17 C18 -179.5(3) . . . . ?
N7 C17 C18 N6 -0.4(5) . . . . ?
C16 N6 C18 C17 0.1(4) . . . . ?
C15 N6 C18 C17 -168.8(3) . . . . ?
C16 N7 C19 C5 -106.2(3) . . . 2_776 ?
C17 N7 C19 C5 73.9(4) . . . 2_776 ?
C25 C21 C22 C23 -179.7(2) 2_577 . . . ?
C21 C21 C22 C23 -0.2(3) 2_577 . . . ?
C21 C22 C23 C24 -0.3(3) . . . . ?
C21 C22 C23 C20 178.74(19) . . . . ?
O2 C20 C23 C22 -10.0(3) . . . . ?
O1 C20 C23 C22 171.2(2) . . . . ?
O2 C20 C23 C24 169.1(2) . . . . ?
O1 C20 C23 C24 -9.7(3) . . . . ?
C22 C23 C24 C25 0.6(3) . . . . ?
C20 C23 C24 C25 -178.5(2) . . . . ?
C23 C24 C25 C21 -0.3(3) . . . 2_577 ?
C31 C27 C28 C29 -0.3(3) 2_656 . . . ?
C27 C28 C29 C30 -0.6(3) . . . . ?
C27 C28 C29 C26 178.2(2) . . . . ?
O3 C26 C29 C30 164.6(2) . . . . ?
O4 C26 C29 C30 -14.1(3) . . . . ?
O3 C26 C29 C28 -14.1(3) . . . . ?
O4 C26 C29 C28 167.1(2) . . . . ?
C28 C29 C30 C31 0.7(3) . . . . ?
C26 C29 C30 C31 -178.11(19) . . . . ?
C29 C30 C31 C27 179.1(2) . . . 2_656 ?
C29 C30 C31 C31 0.2(4) . . . 2_656 ?
