#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:32:43 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290819 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/27/7132775.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_7132775
loop_
_publ_author_name
'Huang, Ming-Feng'
'Cao, Li-Hui'
'Zhou, Bin'
_publ_section_title
;
 A solvent-controlled photoresponsive ionic hydrogen-bonded organic
 framework for encryption applications.
;
_journal_issue                   25
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3437
_journal_page_last               3440
_journal_paper_doi               10.1039/d4cc00701h
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C26 H16 O12 S4, 2(C4 H9 N O), 2(C14 H16 N4)'
_chemical_formula_sum            'C62 H66 N10 O14 S4'
_chemical_formula_weight         1303.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-01-27
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-02-05 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.542(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   37.9540(19)
_cell_length_b                   10.7480(8)
_cell_length_c                   24.5839(8)
_cell_measurement_reflns_used    4947
_cell_measurement_temperature    212.99(10)
_cell_measurement_theta_max      68.6480
_cell_measurement_theta_min      3.5760
_cell_volume                     10009.3(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      213.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -111.00 -70.00   1.00    0.80    --  -48.42-137.00  48.00   41
  2  ω   -136.00-111.00   1.00    3.00    --  -91.75-137.00  48.00   25
  3  ω   -163.00 -86.00   1.00    3.00    --  -91.75 -99.00   0.00   77
  4  ω   -120.00 -70.00   1.00    0.80    --  -48.42-132.00-134.00   50
  5  ω   -116.00 -91.00   1.00    3.00    --  -91.75-132.00-134.00   25
  6  ω   -161.00 -77.00   1.00    3.00    --  -91.75 -57.00  90.00   84
  7  ω     54.00  99.00   1.00    0.80    --   48.42-137.00  48.00   45
  8  ω     90.00 116.00   1.00    3.00    --  106.65-132.00-134.00   26
  9  ω     54.00 119.00   1.00    3.00    --  106.65-137.00  48.00   65
 10  ω     74.00 106.00   1.00    3.00    --  106.65 -99.00 150.00   32
 11  ω     44.00  70.00   1.00    0.80    --   48.42-132.00-134.00   26
 12  ω     38.00 106.00   1.00    3.00    --  106.65 -99.00-150.00   68
 13  ω     39.00 105.00   1.00    3.00    --  106.65 -77.00-120.00   66
 14  ω     41.00  66.00   1.00    3.00    --  106.65 -57.00-120.00   25
 15  ω     34.00  66.00   1.00    3.00    --  106.65 -57.00 -90.00   32
 16  ω     36.00  89.00   1.00    3.00    --  106.65 -77.00  30.00   53
 17  ω    124.00 173.00   1.00    3.00    --  106.65  38.00 120.00   49
 18  ω    108.00 133.00   1.00    3.00    --  106.65 137.00 111.00   25
 19  ω     92.00 149.00   1.00    3.00    --  106.65 132.00 -65.00   57
 20  ω    -42.00  25.00   1.00    0.80    --  -48.42  38.00-120.00   67
 21  ω    -94.00 -69.00   1.00    0.80    --  -48.42 137.00 111.00   25
 22  ω    -23.00  27.00   1.00    0.80    --  -48.42  19.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31509
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        66.000
_diffrn_reflns_theta_max         66.000
_diffrn_reflns_theta_min         3.603
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.865
_exptl_crystal_description       needle
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         8619
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0751
_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)+(0.1384P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2137
_refine_ls_wR_factor_ref         0.2297
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5553
_reflns_number_total             8619
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00701h2.cif
_cod_data_source_block           hmf20221014_sq
_cod_depositor_comments
'Adding full bibliography for 7132775--7132776.cif.'
_cod_original_cell_volume        10009.4(9)
_cod_database_code               7132775
_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   0.761
_shelx_estimated_absorpt_t_min   0.744
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N5-C29
 1.55 with sigma of 0.02
 C31-C29
 1.5 with sigma of 0.02
 C31-C30
 3 with sigma of 0.02
 N5-C29 \\sim N5-C30 \\sim N5-C28
 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
 C27(H27), C4(H4), C9(H9), C10(H10), C13(H13), C16(H16), C17(H17), C18(H18),
 C19(H19)
3.b X=CH2 refined with riding coordinates:
 N1(H1a,H1b), N2(H2a,H2b), N3(H3a,H3b), N4(H4a,H4b)
3.c Idealised Me refined as rotating group:
 C28(H28a,H28b,H28c), C30(H30a,H30b,H30c), C31(H31a,H31b,H31c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
S1 S -0.37574(2) -0.21164(9) 0.44049(3) 0.0652(3) Uani 1 1 d . . . . .
S2 S -0.64084(2) -0.20947(10) 0.38274(3) 0.0649(3) Uani 1 1 d . . . . .
O1 O -0.63575(7) -0.2896(2) 0.43149(9) 0.0683(7) Uani 1 1 d . . . . .
O2 O -0.38188(7) -0.1076(3) 0.47695(9) 0.0737(7) Uani 1 1 d . . . . .
O3 O -0.34483(6) -0.1925(3) 0.40968(11) 0.0739(7) Uani 1 1 d . . . . .
O4 O -0.66665(6) -0.2628(3) 0.34379(10) 0.0800(8) Uani 1 1 d . . . . .
O5 O -0.37571(7) -0.3308(3) 0.46778(11) 0.0835(8) Uani 1 1 d . . . . .
O6 O -0.64742(8) -0.0818(3) 0.39615(12) 0.0862(8) Uani 1 1 d . . . . .
C1 C -0.60004(8) -0.2128(3) 0.35117(12) 0.0550(8) Uani 1 1 d . . . . .
C3 C -0.41248(8) -0.2142(3) 0.39252(12) 0.0566(8) Uani 1 1 d . . . . .
C6 C -0.53599(8) -0.2157(4) 0.30259(11) 0.0597(9) Uani 1 1 d . . . . .
C7 C -0.46983(8) -0.2138(4) 0.31685(11) 0.0589(9) Uani 1 1 d . . . . .
C8 C -0.50157(8) -0.2155(4) 0.27722(12) 0.0610(9) Uani 1 1 d . . . . .
C20 C -0.41517(11) -0.1233(4) 0.35236(16) 0.0829(12) Uani 1 1 d . . . . .
H20 H -0.397601 -0.062002 0.350700 0.100 Uiso 1 1 calc R . . . .
C21 C -0.59222(11) -0.3080(5) 0.31638(18) 0.0889(13) Uani 1 1 d . . . . .
H21 H -0.608659 -0.372111 0.308962 0.107 Uiso 1 1 calc R . . . .
C22 C -0.46723(11) -0.2987(5) 0.35834(17) 0.0939(15) Uani 1 1 d . . . . .
H22 H -0.485275 -0.357608 0.361583 0.113 Uiso 1 1 calc R . . . .
C23 C -0.43839(12) -0.2989(5) 0.39560(17) 0.0947(15) Uani 1 1 d . . . . .
H23 H -0.436879 -0.359006 0.423435 0.114 Uiso 1 1 calc R . . . .
C24 C -0.44360(11) -0.1234(5) 0.31513(16) 0.0868(13) Uani 1 1 d . . . . .
H24 H -0.445437 -0.061531 0.288058 0.104 Uiso 1 1 calc R . . . .
C25 C -0.56048(11) -0.3094(5) 0.29253(18) 0.0899(14) Uani 1 1 d . . . . .
H25 H -0.555313 -0.374972 0.269019 0.108 Uiso 1 1 calc R . . . .
C26 C -0.57564(13) -0.1242(5) 0.36273(19) 0.1026(17) Uani 1 1 d . . . . .
H26 H -0.580526 -0.059935 0.387081 0.123 Uiso 1 1 calc R . . . .
C27 C -0.54392(12) -0.1265(6) 0.33954(19) 0.1037(17) Uani 1 1 d . . . . .
H27 H -0.527053 -0.065060 0.349228 0.124 Uiso 1 1 calc R . . . .
O7 O -0.23329(6) -0.4666(3) 0.17263(8) 0.0773(8) Uani 1 1 d . . . . .
N5 N -0.20364(18) -0.4672(7) 0.25430(16) 0.186(4) Uani 1 1 d D . . . .
C28 C -0.18060(16) -0.5573(6) 0.2307(2) 0.1131(19) Uani 1 1 d D . . . .
H28A H -0.192931 -0.596413 0.199444 0.170 Uiso 1 1 calc GR . . . .
H28B H -0.173789 -0.620109 0.257609 0.170 Uiso 1 1 calc GR . . . .
H28C H -0.159668 -0.515492 0.219131 0.170 Uiso 1 1 calc GR . . . .
C29 C -0.22727(17) -0.4312(7) 0.21867(19) 0.134(3) Uani 1 1 d D . . . .
C30 C -0.1972(2) -0.4091(9) 0.30723(19) 0.194(4) Uani 1 1 d D . . . .
H30A H -0.196532 -0.472477 0.335367 0.291 Uiso 1 1 calc GR . . . .
H30B H -0.216065 -0.350619 0.313323 0.291 Uiso 1 1 calc GR . . . .
H30C H -0.174857 -0.365346 0.308413 0.291 Uiso 1 1 calc GR . . . .
C31 C -0.2526(2) -0.3155(11) 0.2391(3) 0.221(6) Uani 1 1 d D . . . .
H31A H -0.241051 -0.236532 0.233332 0.332 Uiso 1 1 calc GR . . . .
H31B H -0.256351 -0.325377 0.277556 0.332 Uiso 1 1 calc GR . . . .
H31C H -0.275189 -0.317294 0.218345 0.332 Uiso 1 1 calc GR . . . .
N1 N -0.15371(7) -0.0477(3) 0.43829(10) 0.0605(7) Uani 1 1 d . . . . .
H1A H -0.141970 0.019816 0.432037 0.073 Uiso 1 1 calc R . . . .
H1B H -0.144492 -0.104120 0.460188 0.073 Uiso 1 1 calc R . . . .
N2 N -0.34700(7) -0.8720(3) 0.47796(10) 0.0598(7) Uani 1 1 d . . . . .
H2A H -0.358629 -0.941571 0.479059 0.072 Uiso 1 1 calc R . . . .
H2B H -0.352075 -0.810733 0.499257 0.072 Uiso 1 1 calc R . . . .
N3 N -0.31418(8) -0.9517(3) 0.41209(10) 0.0627(7) Uani 1 1 d . . . . .
H3A H -0.325787 -1.021370 0.413148 0.075 Uiso 1 1 calc R . . . .
H3B H -0.297461 -0.943173 0.389710 0.075 Uiso 1 1 calc R . . . .
N4 N -0.19949(7) 0.0204(3) 0.38153(10) 0.0655(8) Uani 1 1 d . . . . .
H4A H -0.187837 0.088038 0.375168 0.079 Uiso 1 1 calc R . . . .
H4B H -0.220459 0.009027 0.365961 0.079 Uiso 1 1 calc R . . . .
C2 C -0.26320(8) -0.5191(3) 0.43966(10) 0.0511(7) Uani 1 1 d . . . . .
C4 C -0.18771(8) -0.2902(3) 0.43846(11) 0.0519(7) Uani 1 1 d . . . . .
H4 H -0.162961 -0.291271 0.443520 0.062 Uiso 1 1 calc R . . . .
C5 C -0.24327(8) -0.4008(3) 0.43689(11) 0.0523(7) Uani 1 1 d . . . . .
C9 C -0.24790(9) -0.6332(3) 0.42899(12) 0.0581(8) Uani 1 1 d . . . . .
H9 H -0.224087 -0.635799 0.420549 0.070 Uiso 1 1 calc R . . . .
C10 C -0.20651(8) -0.3983(3) 0.44461(11) 0.0530(8) Uani 1 1 d . . . . .
H10 H -0.194339 -0.472046 0.454210 0.064 Uiso 1 1 calc R . . . .
C11 C -0.30175(8) -0.7419(3) 0.44281(11) 0.0539(8) Uani 1 1 d . . . . .
C12 C -0.32190(9) -0.8594(3) 0.44430(12) 0.0560(8) Uani 1 1 d . . . . .
C13 C -0.26664(9) -0.7423(3) 0.43045(12) 0.0606(8) Uani 1 1 d . . . . .
H13 H -0.255527 -0.818043 0.422979 0.073 Uiso 1 1 calc R . . . .
C14 C -0.18545(8) -0.0644(3) 0.41460(11) 0.0561(8) Uani 1 1 d . . . . .
C15 C -0.20511(9) -0.1791(3) 0.42478(11) 0.0543(8) Uani 1 1 d . . . . .
C16 C -0.29869(9) -0.5198(3) 0.45192(13) 0.0589(8) Uani 1 1 d . . . . .
H16 H -0.309869 -0.444197 0.459348 0.071 Uiso 1 1 calc R . . . .
C17 C -0.31747(9) -0.6282(3) 0.45335(12) 0.0599(8) Uani 1 1 d . . . . .
H17 H -0.341327 -0.625874 0.461550 0.072 Uiso 1 1 calc R . . . .
C18 C -0.26048(9) -0.2884(3) 0.42469(13) 0.0627(9) Uani 1 1 d . . . . .
H18 H -0.285264 -0.286942 0.420432 0.075 Uiso 1 1 calc R . . . .
C19 C -0.24215(9) -0.1813(4) 0.41885(14) 0.0637(9) Uani 1 1 d . . . . .
H19 H -0.254490 -0.107122 0.410683 0.076 Uiso 1 1 calc R . . . .
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
O2 S1 C3 105.77(16) . . ?
O3 S1 O2 112.15(15) . . ?
O3 S1 C3 106.48(15) . . ?
O5 S1 O2 112.89(16) . . ?
O5 S1 O3 112.99(17) . . ?
O5 S1 C3 105.86(16) . . ?
O1 S2 C1 105.60(15) . . ?
O4 S2 O1 110.80(16) . . ?
O4 S2 C1 106.03(15) . . ?
O6 S2 O1 112.72(16) . . ?
O6 S2 O4 114.24(19) . . ?
O6 S2 C1 106.75(16) . . ?
C21 C1 S2 120.9(3) . . ?
C26 C1 S2 120.1(3) . . ?
C26 C1 C21 119.0(3) . . ?
C20 C3 S1 118.9(3) . . ?
C23 C3 S1 121.4(3) . . ?
C23 C3 C20 119.6(3) . . ?
C25 C6 C8 121.8(3) . . ?
C27 C6 C8 121.0(3) . . ?
C27 C6 C25 117.2(3) . . ?
C22 C7 C8 119.6(3) . . ?
C22 C7 C24 118.0(3) . . ?
C24 C7 C8 122.3(3) . . ?
C6 C8 C7 114.8(2) . . ?
C8 C8 C6 123.4(4) 2_455 . ?
C8 C8 C7 121.7(4) 2_455 . ?
C24 C20 C3 119.6(4) . . ?
C25 C21 C1 120.1(4) . . ?
C7 C22 C23 120.9(4) . . ?
C3 C23 C22 120.8(4) . . ?
C20 C24 C7 120.9(4) . . ?
C21 C25 C6 120.9(4) . . ?
C1 C26 C27 120.8(4) . . ?
C26 C27 C6 121.8(4) . . ?
C28 N5 C30 125.1(6) . . ?
C29 N5 C28 110.1(5) . . ?
C29 N5 C30 123.9(8) . . ?
O7 C29 N5 129.5(7) . . ?
O7 C29 C31 116.1(6) . . ?
N5 C29 C31 114.4(5) . . ?
C9 C2 C5 121.8(3) . . ?
C9 C2 C16 117.1(3) . . ?
C16 C2 C5 121.1(3) . . ?
C10 C4 C15 120.5(3) . . ?
C10 C5 C2 121.2(3) . . ?
C10 C5 C18 117.5(3) . . ?
C18 C5 C2 121.2(3) . . ?
C13 C9 C2 121.7(3) . . ?
C4 C10 C5 121.4(3) . . ?
C13 C11 C12 120.6(3) . . ?
C13 C11 C17 118.2(3) . . ?
C17 C11 C12 121.2(3) . . ?
N2 C12 N3 120.1(3) . . ?
N2 C12 C11 120.2(3) . . ?
N3 C12 C11 119.7(3) . . ?
C9 C13 C11 120.7(3) . . ?
N1 C14 C15 119.9(3) . . ?
N4 C14 N1 120.3(3) . . ?
N4 C14 C15 119.8(3) . . ?
C4 C15 C14 121.4(3) . . ?
C4 C15 C19 117.8(3) . . ?
C19 C15 C14 120.8(3) . . ?
C17 C16 C2 121.4(3) . . ?
C16 C17 C11 120.9(3) . . ?
C19 C18 C5 121.3(3) . . ?
C18 C19 C15 121.3(3) . . ?
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 O2 1.461(3) . ?
S1 O3 1.450(3) . ?
S1 O5 1.446(3) . ?
S1 C3 1.770(3) . ?
S2 O1 1.479(2) . ?
S2 O4 1.446(3) . ?
S2 O6 1.437(3) . ?
S2 C1 1.775(3) . ?
C1 C21 1.378(6) . ?
C1 C26 1.346(6) . ?
C3 C20 1.388(5) . ?
C3 C23 1.346(5) . ?
C6 C8 1.482(4) . ?
C6 C25 1.382(6) . ?
C6 C27 1.367(6) . ?
C7 C8 1.502(4) . ?
C7 C22 1.367(6) . ?
C7 C24 1.394(6) . ?
C8 C8 1.351(6) 2_455 ?
C20 C24 1.371(5) . ?
C21 C25 1.372(5) . ?
C22 C23 1.383(6) . ?
C26 C27 1.363(6) . ?
O7 C29 1.202(5) . ?
N5 C28 1.450(8) . ?
N5 C29 1.274(7) . ?
N5 C30 1.450(7) . ?
C29 C31 1.669(9) . ?
N1 C14 1.318(4) . ?
N2 C12 1.307(4) . ?
N3 C12 1.314(4) . ?
N4 C14 1.313(4) . ?
C2 C5 1.483(5) . ?
C2 C9 1.389(5) . ?
C2 C16 1.398(4) . ?
C4 C10 1.376(5) . ?
C4 C15 1.396(5) . ?
C5 C10 1.397(4) . ?
C5 C18 1.397(5) . ?
C9 C13 1.373(5) . ?
C11 C12 1.478(5) . ?
C11 C13 1.385(5) . ?
C11 C17 1.391(5) . ?
C14 C15 1.470(5) . ?
C15 C19 1.405(5) . ?
C16 C17 1.367(5) . ?
C18 C19 1.357(5) . ?
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
S1 C3 C20 C24 -179.5(4) . . . . ?
S1 C3 C23 C22 179.0(4) . . . . ?
S2 C1 C21 C25 -179.7(4) . . . . ?
S2 C1 C26 C27 178.9(4) . . . . ?
O1 S2 C1 C21 83.8(3) . . . . ?
O1 S2 C1 C26 -93.6(4) . . . . ?
O2 S1 C3 C20 73.4(3) . . . . ?
O2 S1 C3 C23 -103.8(4) . . . . ?
O3 S1 C3 C20 -46.1(4) . . . . ?
O3 S1 C3 C23 136.7(4) . . . . ?
O4 S2 C1 C21 -33.9(4) . . . . ?
O4 S2 C1 C26 148.7(4) . . . . ?
O5 S1 C3 C20 -166.6(3) . . . . ?
O5 S1 C3 C23 16.2(4) . . . . ?
O6 S2 C1 C21 -156.1(3) . . . . ?
O6 S2 C1 C26 26.6(4) . . . . ?
C1 C21 C25 C6 -0.4(7) . . . . ?
C1 C26 C27 C6 2.1(9) . . . . ?
C3 C20 C24 C7 -0.3(7) . . . . ?
C7 C22 C23 C3 1.2(8) . . . . ?
C8 C6 C25 C21 -180.0(4) . . . . ?
C8 C6 C27 C26 179.1(5) . . . . ?
C8 C7 C22 C23 -179.6(4) . . . . ?
C8 C7 C24 C20 179.1(4) . . . . ?
C20 C3 C23 C22 1.8(7) . . . . ?
C21 C1 C26 C27 1.5(8) . . . . ?
C22 C7 C8 C6 50.9(5) . . . . ?
C22 C7 C8 C8 -129.7(3) . . . 2_455 ?
C22 C7 C24 C20 3.2(7) . . . . ?
C23 C3 C20 C24 -2.2(7) . . . . ?
C24 C7 C8 C6 -124.9(4) . . . . ?
C24 C7 C8 C8 54.4(4) . . . 2_455 ?
C24 C7 C22 C23 -3.6(7) . . . . ?
C25 C6 C8 C7 -121.9(4) . . . . ?
C25 C6 C8 C8 58.8(4) . . . 2_455 ?
C25 C6 C27 C26 -4.6(7) . . . . ?
C26 C1 C21 C25 -2.3(7) . . . . ?
C27 C6 C8 C7 54.3(5) . . . . ?
C27 C6 C8 C8 -125.1(4) . . . 2_455 ?
C27 C6 C25 C21 3.8(7) . . . . ?
C28 N5 C29 O7 4.8(10) . . . . ?
C28 N5 C29 C31 -173.4(7) . . . . ?
C30 N5 C29 O7 174.5(7) . . . . ?
C30 N5 C29 C31 -3.7(10) . . . . ?
N1 C14 C15 C4 -27.6(4) . . . . ?
N1 C14 C15 C19 155.0(3) . . . . ?
N4 C14 C15 C4 151.8(3) . . . . ?
N4 C14 C15 C19 -25.6(4) . . . . ?
C2 C5 C10 C4 175.6(2) . . . . ?
C2 C5 C18 C19 -175.9(3) . . . . ?
C2 C9 C13 C11 -0.1(5) . . . . ?
C2 C16 C17 C11 0.3(5) . . . . ?
C4 C15 C19 C18 -1.8(5) . . . . ?
C5 C2 C9 C13 -178.6(3) . . . . ?
C5 C2 C16 C17 178.5(3) . . . . ?
C5 C18 C19 C15 0.1(5) . . . . ?
C9 C2 C5 C10 -25.3(4) . . . . ?
C9 C2 C5 C18 152.6(3) . . . . ?
C9 C2 C16 C17 0.0(4) . . . . ?
C10 C4 C15 C14 -176.0(3) . . . . ?
C10 C4 C15 C19 1.4(4) . . . . ?
C10 C5 C18 C19 2.0(5) . . . . ?
C12 C11 C13 C9 179.9(3) . . . . ?
C12 C11 C17 C16 180.0(3) . . . . ?
C13 C11 C12 N2 148.1(3) . . . . ?
C13 C11 C12 N3 -31.1(4) . . . . ?
C13 C11 C17 C16 -0.5(4) . . . . ?
C14 C15 C19 C18 175.7(3) . . . . ?
C15 C4 C10 C5 0.7(4) . . . . ?
C16 C2 C5 C10 156.3(3) . . . . ?
C16 C2 C5 C18 -25.8(4) . . . . ?
C16 C2 C9 C13 -0.1(4) . . . . ?
C17 C11 C12 N2 -32.4(4) . . . . ?
C17 C11 C12 N3 148.4(3) . . . . ?
C17 C11 C13 C9 0.4(4) . . . . ?
C18 C5 C10 C4 -2.4(4) . . . . ?
