#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:56:01 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281369 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/80/1568069.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_1568069
loop_
_publ_author_name
'Lin, Yannan'
'Du, Kang'
'Gau, Michael R.'
'Dmochowski, Ivan J.'
_publ_section_title
;
 Turn-on fluorescent capsule for selective fluoride detection and water
 purification.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              291
_journal_page_last               297
_journal_paper_doi               10.1039/d2sc05352g
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety
'1.6(C H3 O3 S), 1(F), C51 H55.6 N4 O6, 1.4(C H4 O), 0.333(H6 O3)'
_chemical_formula_sum            'C54 H68 F N4 O13.2 S1.6'
_chemical_formula_weight         1054.62
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-29
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2022-05-09 deposited with the CCDC.	2022-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   11.71560(10)
_cell_length_b                   11.71560(10)
_cell_length_c                   76.4420(6)
_cell_measurement_reflns_used    23957
_cell_measurement_temperature    100
_cell_measurement_theta_max      74.2140
_cell_measurement_theta_min      3.4390
_cell_volume                     9086.40(13)
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-6000HE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  25.00   0.50    5.00    --  -47.31  57.00-150.00  174
  2  ω    -70.00  25.00   0.50    5.00    --  -47.31  77.00  60.00  190
  3  ω    -45.00  26.00   0.50    5.00    --  -47.31  37.00  90.00  142
  4  ω    -70.00  25.00   0.50    5.00    --  -47.31  77.00 -30.00  190
  5  ω    -45.00  26.00   0.50    5.00    --  -47.31  37.00 -30.00  142
  6  ω    -27.00  24.00   0.50    5.00    --   47.31 -19.00-180.00  102
  7  ω    -27.00  24.00   0.50    5.00    --   47.31 -19.00 120.00  102
  8  ω   -164.00 -76.00   0.50   15.00    --  -90.00 -15.00 -90.00  176
  9  ω   -114.00 -17.00   0.50   15.00    --  -90.00  79.00 -90.74  194
 10  ω    -74.00 -17.00   0.50   15.00    --  -90.00  61.00 -90.00  114
 11  ω     42.00 137.00   0.50   15.00    --  113.25 -80.00-127.96  190
 12  ω    101.00 178.00   0.50   15.00    --  113.25  45.00 -90.00  154
 13  ω     97.00 178.00   0.50   15.00    --  113.25  61.00  90.00  162
 14  ω    101.00 178.00   0.50   15.00    --  113.25  30.00-120.00  154
 15  ω     42.00 137.00   0.50   15.00    --  113.25 -80.00 175.80  190
 16  ω    101.00 178.00   0.50   15.00    --  113.25  30.00 150.00  154
 17  ω     42.00 103.00   0.50   15.00    --  113.25 -77.00  60.00  122
 18  ω     42.00  68.00   0.50   15.00    --  113.25 -61.00 -90.00   52
 19  ω     92.00 178.00   0.50   15.00    --  113.25  74.00 -53.25  172
 20  ω     42.00  67.00   0.50   15.00    --  113.25 -61.00-180.00   50
 21  ω    114.00 176.00   0.50   15.00    --  113.25  30.00-150.00  124
 22  ω     45.00 111.00   0.50   15.00    --  113.25 -79.00 -15.77  132
 23  ω     73.00 118.00   0.50   15.00    --  113.25 -80.00 -98.36   90
 24  ω    120.00 146.00   0.50   15.00    --  113.25  45.00  60.00   52
 25  ω     51.00  82.00   0.50   15.00    --  113.25 -77.00 120.00   62
 26  ω    104.00 145.00   0.50   15.00    --  113.25  61.00  30.00   82
 27  ω    150.00 176.00   0.50   15.00    --  113.25  61.00  30.00   52
 28  ω     57.00 108.00   0.50   15.00    --  113.25 -80.00 -34.16  102
 29  ω     99.00 164.00   0.50   15.00    --  113.25  77.00  60.00  130
 30  ω     48.00  91.00   0.50   15.00    --  113.25 -77.00-150.00   86
 31  ω     44.00 102.00   0.50   15.00    --  113.25 -77.00   0.00  116
 32  ω     44.00  85.00   0.50   15.00    --  113.25 -71.00 -61.26   82
 33  ω    111.00 172.00   0.50   15.00    --  113.25  30.00   0.00  122
 34  ω     94.00 176.00   0.50   15.00    --  113.25  77.00 150.00  164
 35  ω     45.00  76.00   0.50   15.00    --  113.25 -77.00 -90.00   62
 36  ω     46.00 134.00   0.50   15.00    --  113.25 -80.00 101.35  176
 37  ω     42.00 137.00   0.50   15.00    --  113.25 -80.00  51.45  190
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0840889000
_diffrn_orient_matrix_UB_12      0.1389513000
_diffrn_orient_matrix_UB_13      0.0078214000
_diffrn_orient_matrix_UB_21      -0.1249800000
_diffrn_orient_matrix_UB_22      0.0104372000
_diffrn_orient_matrix_UB_23      0.0024359000
_diffrn_orient_matrix_UB_31      -0.0191690000
_diffrn_orient_matrix_UB_32      -0.0603595000
_diffrn_orient_matrix_UB_33      0.0184147000
_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  0.0366
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       95
_diffrn_reflns_limit_l_min       -82
_diffrn_reflns_number            49635
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.436
_diffrn_reflns_theta_min         3.469
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_description       plate
_exptl_crystal_F_000             3361
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4149
_refine_ls_number_restraints     268
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0881
_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)+(0.1867P)²+9.9564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2744
_refine_ls_wR_factor_ref         0.2794
_reflns_number_gt                3747
_reflns_number_total             4149
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc05352g2.cif
_cod_data_source_block           9792
_cod_depositor_comments          'Adding full bibliography for 1568069.cif.'
_cod_original_cell_volume        9086.39(17)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C54 H68 F N4 O13.20 S1.60'
_cod_database_code               1568069
_shelx_shelxl_version_number     2018/3
_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 1.699
_oxdiff_exptl_absorpt_empirical_full_min 0.653
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.3018(8) 0.2306(8) 0.47497(8) 0.0795(17) Uani 0.2333 1 d D U P A 1
O6 O 0.2821(16) 0.3324(12) 0.4685(2) 0.102(3) Uani 0.2333 1 d D U P A 1
O8 O 0.4166(9) 0.2268(10) 0.47093(14) 0.074(2) Uani 0.2333 1 d D U P A 1
O9 O 0.2664(14) 0.1997(17) 0.49421(14) 0.124(4) Uani 0.2333 1 d D U P A 1
C18 C 0.182(2) 0.0877(18) 0.4645(3) 0.126(5) Uani 0.2333 1 d D U P A 1
H18a H 0.094825 0.078345 0.466310 0.189 Uiso 0.2333 1 calc R U P A 1
H18b H 0.200886 0.094030 0.451910 0.189 Uiso 0.2333 1 calc R U P A 1
H18c H 0.182857 0.010726 0.469315 0.189 Uiso 0.2333 1 calc R U P A 1
S2 S 0.2843(6) 0.2122(6) 0.47025(8) 0.0918(15) Uani 0.3 1 d D U P B 2
O5 O 0.2490(12) 0.3016(10) 0.46175(13) 0.092(3) Uani 0.3 1 d D U P B 2
O7 O 0.4262(7) 0.2978(9) 0.47042(12) 0.084(2) Uani 0.3 1 d D U P B 2
O10 O 0.2123(13) 0.1245(12) 0.48620(16) 0.132(3) Uani 0.3 1 d D U P B 2
C19 C 0.2205(16) 0.1000(15) 0.4538(2) 0.134(5) Uani 0.3 1 d D U P B 2
H19a H 0.124488 0.048164 0.455024 0.200 Uiso 0.3 1 calc R U P B 2
H19b H 0.242851 0.145968 0.442517 0.200 Uiso 0.3 1 calc R U P B 2
H19c H 0.257455 0.041302 0.454351 0.200 Uiso 0.3 1 calc R U P B 2
F1 F 0.333333 0.666667 0.44313(3) 0.0678(7) Uani 1 3 d S T P . .
O1 O 0.12396(17) 0.23735(16) 0.38292(3) 0.0727(6) Uani 1 1 d . . . . .
O2 O 0.38180(16) 0.31692(15) 0.38185(2) 0.0580(5) Uani 1 1 d . . . . .
N1 N 0.333333 0.666667 0.48246(5) 0.0918(15) Uani 1 3 d S T P . .
N2 N 0.4620(3) 0.5624(3) 0.45828(3) 0.0796(7) Uani 1 1 d . . . . .
H2a H 0.416075 0.599146 0.453746 0.096 Uiso 1 1 calc R U . . .
H2b H 0.406054 0.474016 0.459259 0.096 Uiso 0.5333 1 calc R U P . .
C1 C -0.0127(3) 0.2010(3) 0.38396(5) 0.0823(10) Uani 1 1 d . . . . .
H1a H -0.056529 0.161030 0.372880 0.124 Uiso 1 1 calc R U . . .
H1b H -0.019439 0.279778 0.386230 0.124 Uiso 1 1 calc R U . . .
H1c H -0.055126 0.137585 0.393485 0.124 Uiso 1 1 calc R U . . .
C2 C 0.1950(2) 0.32460(19) 0.37015(3) 0.0541(6) Uani 1 1 d . . . . .
C3 C 0.1470(2) 0.3769(2) 0.35777(3) 0.0577(6) Uani 1 1 d . . . . .
H3 H 0.054954 0.345563 0.357403 0.069 Uiso 1 1 calc R U . . .
C4 C 0.2288(2) 0.4737(2) 0.34584(3) 0.0552(6) Uani 1 1 d . . . . .
C5 C 0.3624(3) 0.5149(2) 0.34558(3) 0.0574(6) Uani 1 1 d . . . . .
C6 C 0.4635(3) 0.6302(3) 0.33477(3) 0.0665(7) Uani 1 1 d . . . . .
H6a H 0.420157 0.642819 0.324426 0.080 Uiso 1 1 calc R U . . .
H6b H 0.532387 0.611334 0.330594 0.080 Uiso 1 1 calc R U . . .
C7 C 0.4089(2) 0.4559(2) 0.35732(3) 0.0542(5) Uani 1 1 d . . . . .
H7 H 0.498947 0.479013 0.356737 0.065 Uiso 1 1 calc R U . . .
C8 C 0.3296(2) 0.3661(2) 0.36966(3) 0.0523(5) Uani 1 1 d . . . . .
C9 C 0.4261(2) 0.3872(2) 0.39728(3) 0.0545(5) Uani 1 1 d . . . . .
C10 C 0.4294(2) 0.5056(2) 0.40026(3) 0.0571(6) Uani 1 1 d . . . . .
H10 H 0.399572 0.542511 0.391555 0.069 Uiso 1 1 calc R U . . .
C11 C 0.4771(3) 0.5696(3) 0.41618(3) 0.0657(6) Uani 1 1 d . . . . .
H11 H 0.479566 0.650701 0.418311 0.079 Uiso 1 1 calc R U . . .
C12 C 0.5212(3) 0.5170(3) 0.42898(3) 0.0714(7) Uani 1 1 d . . . . .
C13 C 0.5161(3) 0.3973(3) 0.42563(4) 0.0746(8) Uani 1 1 d . . . . .
H13 H 0.544944 0.359553 0.434342 0.089 Uiso 1 1 calc R U . . .
C14 C 0.4703(3) 0.3338(3) 0.41001(4) 0.0701(7) Uani 1 1 d . . . . .
H14 H 0.468646 0.253093 0.407855 0.084 Uiso 1 1 calc R U . . .
C15 C 0.5724(3) 0.5870(4) 0.44618(4) 0.0899(10) Uani 1 1 d . . . . .
H15a H 0.628401 0.556076 0.451738 0.108 Uiso 1 1 calc R U . . .
H15b H 0.627565 0.682863 0.444061 0.108 Uiso 1 1 calc R U . . .
C16 C 0.5127(4) 0.6190(5) 0.47593(4) 0.0984(12) Uani 1 1 d . . . . .
H16a H 0.574612 0.714899 0.474895 0.118 Uiso 1 1 calc R U . . .
H16b H 0.561112 0.577777 0.481011 0.118 Uiso 1 1 calc R U . . .
C17 C 0.3977(5) 0.5947(5) 0.48805(3) 0.1081(14) Uani 1 1 d . . . . .
H17a H 0.332417 0.499223 0.488244 0.130 Uiso 1 1 calc R U . . .
H17b H 0.431448 0.621706 0.500105 0.130 Uiso 1 1 calc R U . . .
O4 O 0.1923(11) 0.3067(10) 0.45049(18) 0.092(3) Uani 0.2167 1 d D U P C 3
H4 H 0.211771 0.346216 0.440838 0.137 Uiso 0.2167 1 calc R U P C 3
C20 C 0.121(3) 0.1661(14) 0.4475(3) 0.066(4) Uani 0.2167 1 d D U P C 3
H20a H 0.116940 0.148584 0.434939 0.099 Uiso 0.2167 1 calc R U P C 3
H20b H 0.031839 0.128377 0.452230 0.099 Uiso 0.2167 1 calc R U P C 3
H20c H 0.167044 0.126047 0.453401 0.099 Uiso 0.2167 1 calc R U P C 3
O3 O 0.1360(11) 0.2202(12) 0.42583(13) 0.103(3) Uani 0.25 1 d D U P D 4
H3a H 0.100276 0.151107 0.419783 0.154 Uiso 0.25 1 calc R U P D 4
C21 C 0.123(3) 0.185(2) 0.44451(18) 0.079(5) Uani 0.25 1 d D U P D 4
H21a H 0.178590 0.147420 0.447277 0.119 Uiso 0.25 1 calc R U P D 4
H21b H 0.030565 0.120568 0.447094 0.119 Uiso 0.25 1 calc R U P D 4
H21c H 0.150053 0.264513 0.451592 0.119 Uiso 0.25 1 calc R U P D 4
O11 O 0.666667 0.333333 0.46421(5) 0.1035(14) Uani 1 3 d S T P . .
H11a H 0.591161 0.296909 0.469560 0.155 Uiso 0.3333 1 d . U P E -1
H11b H 0.722281 0.388910 0.471740 0.155 Uiso 0.3333 1 d . U P F -1
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'
F F 0.0727 0.0534 '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
O6 S1 O9 113.5(11) . . ?
O6 S1 C18 104.8(11) . . ?
O8 S1 O6 120.9(10) . . ?
O8 S1 O9 110.9(9) . . ?
O8 S1 C18 101.1(10) . . ?
O9 S1 C18 102.9(10) . . ?
O5 S2 O10 125.0(8) . . ?
O5 S2 C19 93.0(9) . . ?
O7 S2 O5 98.4(7) . . ?
O7 S2 O10 120.6(8) . . ?
O7 S2 C19 116.7(7) . . ?
O10 S2 C19 100.8(9) . . ?
C2 O1 C1 115.8(2) . . ?
C9 O2 C8 115.97(17) . . ?
C17 N1 C17 111.69(18) 2_665 . ?
C17 N1 C17 111.69(17) 3_565 . ?
C17 N1 C17 111.69(17) 3_565 2_665 ?
C16 N2 C15 111.2(3) . . ?
O1 C2 C3 126.2(2) . . ?
O1 C2 C8 116.2(2) . . ?
C3 C2 C8 117.6(2) . . ?
C2 C3 C4 122.5(2) . . ?
C3 C4 C6 117.1(2) . 3_565 ?
C5 C4 C3 119.3(2) . . ?
C5 C4 C6 123.5(2) . 3_565 ?
C4 C5 C6 124.0(2) . . ?
C4 C5 C7 117.9(2) . . ?
C7 C5 C6 117.7(2) . . ?
C5 C6 C4 109.81(17) . 2_665 ?
C8 C7 C5 122.6(2) . . ?
O2 C8 C2 119.5(2) . . ?
C7 C8 O2 120.7(2) . . ?
C7 C8 C2 119.8(2) . . ?
O2 C9 C10 123.4(2) . . ?
O2 C9 C14 116.2(2) . . ?
C10 C9 C14 120.4(3) . . ?
C9 C10 C11 119.0(2) . . ?
C12 C11 C10 121.1(3) . . ?
C11 C12 C13 118.6(3) . . ?
C11 C12 C15 120.6(3) . . ?
C13 C12 C15 120.8(3) . . ?
C14 C13 C12 121.0(3) . . ?
C13 C14 C9 120.0(3) . . ?
N2 C15 C12 111.4(3) . . ?
N2 C16 C17 110.3(3) . . ?
N1 C17 C16 112.1(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 O6 1.412(12) . ?
S1 O8 1.403(11) . ?
S1 O9 1.521(11) . ?
S1 C18 1.752(14) . ?
S2 O5 1.457(11) . ?
S2 O7 1.450(9) . ?
S2 O10 1.545(10) . ?
S2 C19 1.699(13) . ?
O1 C1 1.438(3) . ?
O1 C2 1.356(3) . ?
O2 C8 1.388(3) . ?
O2 C9 1.382(3) . ?
N1 C17 1.449(5) 2_665 ?
N1 C17 1.449(4) . ?
N1 C17 1.449(5) 3_565 ?
N2 C15 1.495(4) . ?
N2 C16 1.490(4) . ?
C2 C3 1.390(4) . ?
C2 C8 1.400(3) . ?
C3 C4 1.396(4) . ?
C4 C5 1.389(4) . ?
C4 C6 1.524(4) 3_565 ?
C5 C6 1.519(4) . ?
C5 C7 1.399(4) . ?
C7 C8 1.372(3) . ?
C9 C10 1.387(3) . ?
C9 C14 1.390(4) . ?
C10 C11 1.392(4) . ?
C11 C12 1.387(4) . ?
C12 C13 1.396(5) . ?
C12 C15 1.506(4) . ?
C13 C14 1.367(5) . ?
C16 C17 1.539(6) . ?
O4 C20 1.444(10) . ?
O3 C21 1.472(10) . ?
