#------------------------------------------------------------------------------
#$Date: 2025-12-06 03:40:32 +0100 (Sat 06 de Dec de 2025) $
#$Revision: 304067 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/14/7251409.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_7251409
loop_
_publ_author_name
'Bundulis, Arturs'
'Leduskrasts, Kaspars'
'Sapne, Anete'
_publ_section_title
;
 Fifth-order nonlinear optical properties of through space charge transfer
 pyridinium salt
;
_journal_issue                   56
_journal_name_full               'RSC Advances'
_journal_page_first              48109
_journal_page_last               48115
_journal_paper_doi               10.1039/D5RA07294H
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C22 H18 N, Cl O4'
_chemical_formula_sum            'C22 H18 Cl N O4'
_chemical_formula_weight         395.84
_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'
_symmetry_Int_Tables_number      15
_atom_sites_solution_primary     direct
_audit_creation_date             2025-11-13
_audit_creation_method
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_audit_update_record
;
2025-11-19 deposited with the CCDC.	2025-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.7311(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.08322(13)
_cell_length_b                   8.31078(6)
_cell_length_c                   25.0348(2)
_cell_measurement_reflns_used    13278
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      80.1210
_cell_measurement_theta_min      3.6250
_cell_volume                     3669.87(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR97 (Burla et al.,  2007)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9883
_diffrn_measured_fraction_theta_max 0.9883
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00 -73.00   0.50    1.00    --  -49.98 145.00  57.00   54
  2  ω    -84.00 -42.00   0.50    1.00    --  -49.98 126.00-110.00   84
  3  ω   -111.00 -86.00   0.50    1.00    --  -49.98-145.00   4.00   50
  4  ω   -117.00 -74.00   0.50    1.00    --  -49.98-126.00 172.00   86
  5  ω     46.00  73.00   0.50    1.00    --   49.98-145.00   4.00   54
  6  ω     35.00  63.00   0.50    1.00    --   49.98-126.00 172.00   56
  7  ω    -86.00 -61.00   0.50    4.00    --  -90.00 145.00  57.00   50
  8  ω   -131.00-106.00   0.50    4.00    --  -90.00-145.00   4.00   50
  9  ω    -78.00 -53.00   0.50    4.00    --  -90.00 126.00-110.00   50
 10  ω    101.00 126.00   0.50    4.00    --  111.50 145.00  57.00   50
 11  ω    110.00 135.00   0.50    4.00    --  111.50 126.00-110.00   50
 12  ω     67.00 107.00   0.50    4.00    --  111.50-145.00   4.00   80
 13  ω     73.00  98.00   0.50    4.00    --  111.50-126.00 172.00   50
 14  ω   -116.00 -85.00   0.50    1.00    --  -49.98-125.00-150.00   62
 15  ω   -118.00 -80.00   0.50    1.00    --  -49.98-125.00  30.00   76
 16  ω   -118.00 -87.00   0.50    1.00    --  -49.98-125.00 -30.00   62
 17  ω    -34.00  18.00   0.50    1.00    --  -49.98  19.00  90.00  104
 18  ω   -121.00 -96.00   0.50    1.00    --  -49.98 -77.00 -90.00   50
 19  ω    -44.00 -19.00   0.50    4.00    --  -90.00  30.00  90.00   50
 20  ω     41.00  67.00   0.50    4.00    --  111.50 -61.00 -30.00   52
 21  ω     42.00  67.00   0.50    4.00    --  111.50 -61.00 120.00   50
 22  ω     43.00  68.00   0.50    4.00    --  111.50 -61.00  60.00   50
 23  ω    104.00 177.00   0.50    4.00    --  111.50  15.00 120.00  146
 24  ω    115.00 170.00   0.50    4.00    --  111.50  61.00-180.00  110
 25  ω     46.00  80.00   0.50    4.00    --  111.50 -77.00  90.00   68
 26  ω     95.00 173.00   0.50    4.00    --  111.50 125.00  90.00  156
 27  ω    138.00 164.00   0.50    4.00    --  111.50 125.00-180.00   52
 28  ω    139.00 176.00   0.50    4.00    --  111.50  15.00  90.00   74
 29  ω     41.00  66.00   0.50    4.00    --  111.50 -61.00  30.00   50
 30  ω     42.00  68.00   0.50    4.00    --  111.50 -61.00 150.00   52
 31  ω    104.00 135.00   0.50    4.00    --  111.50  15.00  90.00   62
 32  ω     96.00 161.00   0.50    4.00    --  111.50 125.00 -60.00  130
 33  ω     54.00  94.00   0.50    4.00    --  111.50-125.00 150.00   80
 34  ω     43.00  89.00   0.50    4.00    --  111.50 -77.00   0.00   92
 35  ω     53.00  78.00   0.50    4.00    --  111.50 -77.00  60.00   50
 36  ω     42.00  91.00   0.50    4.00    --  111.50 -77.00 120.00   98
 37  ω    121.00 146.00   0.50    4.00    --  111.50  15.00   0.00   50
 38  ω     52.00  77.00   0.50    4.00    --  111.50 -77.00 -30.00   50
 39  ω    100.00 127.00   0.50    4.00    --  111.50  61.00 120.00   54
 40  ω    134.00 178.00   0.50    4.00    --  111.50  61.00 120.00   88
 41  ω     96.00 123.00   0.50    4.00    --  111.50 125.00-180.00   54
 42  ω     41.00  66.00   0.50    4.00    --  111.50 -61.00 -60.00   50
 43  ω    136.00 161.00   0.50    4.00    --  111.50  77.00 150.00   50
 44  ω    117.00 154.00   0.50    4.00    --  111.50  30.00-180.00   74
 45  ω     94.00 124.00   0.50    4.00    --  111.50  77.00 150.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku, XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0121347000
_diffrn_orient_matrix_UB_12      0.0721529000
_diffrn_orient_matrix_UB_13      0.0541006000
_diffrn_orient_matrix_UB_21      0.0496630000
_diffrn_orient_matrix_UB_22      -0.1337550000
_diffrn_orient_matrix_UB_23      0.0322287000
_diffrn_orient_matrix_UB_31      0.0708136000
_diffrn_orient_matrix_UB_32      0.1061376000
_diffrn_orient_matrix_UB_33      0.0038166000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19552
_diffrn_reflns_theta_full        80.3995
_diffrn_reflns_theta_max         80.40
_diffrn_reflns_theta_min         3.62
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.097
_exptl_absorpt_correction_T_max  0.92086
_exptl_absorpt_correction_T_min  0.73349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.4328
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.5121
_refine_diff_density_min         -1.9378
_refine_diff_density_rms         0.0993
_refine_ls_d_res_high            0.7819
_refine_ls_d_res_low             12.2097
_refine_ls_goodness_of_fit_ref   1.2895
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.2895
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0861
_refine_ls_shift/su_max          0.0052
_refine_ls_shift/su_mean         0.0016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0980P)²+11.8236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2319
_refine_ls_wR_factor_ref         0.2346
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              -23
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                3756
_reflns_number_total             3978
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5ra07294h2.cif
_cod_data_source_block           LSK74
_cod_original_cell_volume        3669.88(5)
_cod_database_code               7251409
_chemical_oxdiff_formula         'C176 H144 Cl8 N8 O16'
_chemical_oxdiff_usercomment     'from Kaspars'
_diffrn_oxdiff_digest_frames
;
017458962f0ee61187488269c64f4ad12f000295197
;
_diffrn_oxdiff_digest_hkl
;
01503a2d23d9f905d3a9d337b7e6b6c5a6d8f0
;
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O4(0.75) O3(0.75) O2(0.75) O5(0.75)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23)
3.b Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.404
_oxdiff_exptl_absorpt_empirical_full_min 0.746
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 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_refinement_flags_posn
N1 N 0.61772(16) 0.5965(3) 0.55528(10) 0.0330(6) Uani 1.000000 .
C2 C 0.5572(2) 0.6748(4) 0.56549(13) 0.0355(7) Uani 1.000000 .
H2 H 0.5193(2) 0.7103(4) 0.53646(13) 0.0425(9) Uiso 1.000000 R
C3 C 0.5508(2) 0.7028(4) 0.61837(14) 0.0373(7) Uani 1.000000 .
H3 H 0.5082(2) 0.7557(4) 0.62482(14) 0.0448(9) Uiso 1.000000 R
C4 C 0.6076(2) 0.6525(4) 0.66248(13) 0.0349(7) Uani 1.000000 .
C5 C 0.67032(19) 0.5749(5) 0.65012(14) 0.0385(8) Uani 1.000000 .
H5 H 0.70996(19) 0.5419(5) 0.67834(14) 0.0462(9) Uiso 1.000000 R
C6 C 0.67398(19) 0.5471(5) 0.59684(14) 0.0378(8) Uani 1.000000 .
H6 H 0.71565(19) 0.4935(5) 0.58925(14) 0.0453(9) Uiso 1.000000 R
C7 C 0.6245(2) 0.5654(5) 0.49838(14) 0.0419(8) Uani 1.000000 .
H7a H 0.5781(7) 0.595(4) 0.47351(16) 0.0628(12) Uiso 1.000000 GR
H7b H 0.6656(12) 0.628(3) 0.4906(4) 0.0628(12) Uiso 1.000000 GR
H7c H 0.6343(18) 0.4531(8) 0.4941(4) 0.0628(12) Uiso 1.000000 GR
C8 C 0.6042(2) 0.6928(4) 0.71965(14) 0.0403(8) Uani 1.000000 .
C9 C 0.5860(3) 0.8503(5) 0.72838(18) 0.0624(13) Uani 1.000000 .
H9 H 0.5685(3) 0.9168(5) 0.69840(18) 0.0749(16) Uiso 1.000000 R
C10 C 0.5933(4) 0.9128(6) 0.78148(19) 0.0721(16) Uani 1.000000 .
H10 H 0.5791(4) 1.0184(6) 0.78632(19) 0.087(2) Uiso 1.000000 R
C11 C 0.6212(3) 0.8192(6) 0.82549(16) 0.0581(12) Uani 1.000000 .
H11 H 0.6290(3) 0.8632(6) 0.86045(16) 0.0697(15) Uiso 1.000000 R
C12 C 0.6387(2) 0.6549(5) 0.81912(14) 0.0420(9) Uani 1.000000 .
C13 C 0.6677(2) 0.5601(6) 0.86606(14) 0.0477(10) Uani 1.000000 .
H13 H 0.6755(2) 0.6065(6) 0.90067(14) 0.0572(12) Uiso 1.000000 R
C14 C 0.6842(2) 0.4022(6) 0.86103(15) 0.0517(11) Uani 1.000000 .
H14 H 0.7062(2) 0.3423(6) 0.89178(15) 0.0620(13) Uiso 1.000000 R
C15 C 0.66755(18) 0.3299(5) 0.80878(14) 0.0426(9) Uani 1.000000 .
H15 H 0.67738(18) 0.2208(5) 0.80592(14) 0.0511(10) Uiso 1.000000 R
C16 C 0.63730(16) 0.4150(4) 0.76180(13) 0.0324(7) Uani 1.000000 .
C17 C 0.62657(18) 0.5850(5) 0.76546(13) 0.0352(7) Uani 1.000000 .
C18 C 0.61140(16) 0.3223(4) 0.71020(12) 0.0280(6) Uani 1.000000 .
C19 C 0.66060(18) 0.2227(5) 0.68944(14) 0.0385(8) Uani 1.000000 .
H19 H 0.71046(18) 0.2112(5) 0.70883(14) 0.0463(9) Uiso 1.000000 R
C20 C 0.6367(2) 0.1414(5) 0.64088(15) 0.0420(8) Uani 1.000000 .
H20 H 0.6709(2) 0.0792(5) 0.62704(15) 0.0504(10) Uiso 1.000000 R
C21 C 0.5616(2) 0.1519(4) 0.61237(13) 0.0376(8) Uani 1.000000 .
H21 H 0.5455(2) 0.0977(4) 0.57935(13) 0.0452(9) Uiso 1.000000 R
C22 C 0.51110(18) 0.2440(4) 0.63369(12) 0.0312(7) Uani 1.000000 .
H22 H 0.46036(18) 0.2481(4) 0.61561(12) 0.0374(8) Uiso 1.000000 R
C23 C 0.53575(16) 0.3302(4) 0.68194(11) 0.0257(6) Uani 1.000000 .
H23 H 0.50162(16) 0.3935(4) 0.69548(11) 0.0309(7) Uiso 1.000000 R
Cl1 Cl 0.64545(4) 0.02779(10) 0.48250(3) 0.0352(3) Uani 1.000000 .
O1 O 0.66544(17) -0.0584(4) 0.43806(11) 0.0509(7) Uani 1.000000 .
O2 O 0.5797(3) -0.0631(6) 0.4936(3) 0.0840(18) Uani 0.750000 .
O3 O 0.6739(4) -0.0374(7) 0.52991(18) 0.099(2) Uani 0.750000 .
O4 O 0.7104(4) 0.1248(9) 0.5089(4) 0.131(3) Uani 0.750000 .
O5 O 0.6048(3) 0.1621(5) 0.46531(17) 0.0723(15) Uani 0.750000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C6 N1 C2 120.5(3) . . ?
C7 N1 C2 120.8(3) . . ?
C7 N1 C6 118.7(3) . . ?
C3 C2 N1 120.7(3) . . ?
C4 C3 C2 120.5(3) . . ?
C5 C4 C3 117.1(3) . . ?
C8 C4 C3 121.0(3) . . ?
C8 C4 C5 121.7(3) . . ?
C6 C5 C4 120.6(3) . . ?
C5 C6 N1 120.6(3) . . ?
C9 C8 C4 115.4(3) . . ?
C17 C8 C4 124.3(3) . . ?
C17 C8 C9 119.9(3) . . ?
C10 C9 C8 121.6(4) . . ?
C11 C10 C9 119.9(5) . . ?
C12 C11 C10 121.0(4) . . ?
C13 C12 C11 119.6(3) . . ?
C17 C12 C11 120.2(4) . . ?
C17 C12 C13 120.3(4) . . ?
C14 C13 C12 120.6(3) . . ?
C15 C14 C13 119.5(4) . . ?
C16 C15 C14 122.4(4) . . ?
C17 C16 C15 119.1(3) . . ?
C18 C16 C15 117.7(3) . . ?
C18 C16 C17 123.0(3) . . ?
C12 C17 C8 116.8(3) . . ?
C16 C17 C8 125.5(3) . . ?
C16 C17 C12 117.7(3) . . ?
C19 C18 C16 121.7(3) . . ?
C23 C18 C16 120.1(3) . . ?
C23 C18 C19 118.2(3) . . ?
C20 C19 C18 121.2(3) . . ?
C21 C20 C19 120.3(3) . . ?
C22 C21 C20 119.3(3) . . ?
C23 C22 C21 120.4(3) . . ?
C22 C23 C18 120.5(3) . . ?
O2 Cl1 O1 103.9(2) . . ?
O3 Cl1 O1 112.5(3) . . ?
O3 Cl1 O2 77.9(5) . . ?
O4 Cl1 O1 108.2(4) . . ?
O4 Cl1 O2 142.6(5) . . ?
O4 Cl1 O3 72.5(5) . . ?
O5 Cl1 O1 112.1(2) . . ?
O5 Cl1 O2 94.5(3) . . ?
O5 Cl1 O3 135.2(3) . . ?
O5 Cl1 O4 90.9(4) . . ?
O3 O2 Cl1 46.4(3) . . ?
O2 O3 Cl1 55.7(3) . . ?
O4 O3 Cl1 58.1(3) . . ?
O4 O3 O2 110.3(4) . . ?
O3 O4 Cl1 49.4(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
N1 C2 1.345(4) . ?
N1 C6 1.349(5) . ?
N1 C7 1.479(4) . ?
C2 C3 1.374(5) . ?
C3 C4 1.396(5) . ?
C4 C5 1.398(5) . ?
C4 C8 1.484(4) . ?
C5 C6 1.370(5) . ?
C8 C9 1.378(6) . ?
C8 C17 1.441(5) . ?
C9 C10 1.406(6) . ?
C10 C11 1.352(7) . ?
C11 C12 1.419(6) . ?
C12 C13 1.416(6) . ?
C12 C17 1.435(4) . ?
C13 C14 1.357(7) . ?
C14 C15 1.410(5) . ?
C15 C16 1.378(5) . ?
C16 C17 1.432(5) . ?
C16 C18 1.488(4) . ?
C18 C19 1.397(4) . ?
C18 C23 1.396(4) . ?
C19 C20 1.375(5) . ?
C20 C21 1.390(5) . ?
C21 C22 1.386(5) . ?
C22 C23 1.391(4) . ?
Cl1 O1 1.435(3) . ?
Cl1 O2 1.486(5) . ?
Cl1 O3 1.303(4) . ?
Cl1 O4 1.458(6) . ?
Cl1 O5 1.353(4) . ?
O2 O3 1.759(10) . ?
O3 O4 1.637(11) . ?
