#------------------------------------------------------------------------------
#$Date: 2025-04-05 04:41:48 +0200 (Sat 05 de Apr de 2025) $
#$Revision: 298863 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/98/7249875.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_7249875
loop_
_publ_author_name
'Mai, Ying-Ying'
'Liu, Li'
'Dai, Jing-Cao'
_publ_section_title
;
 Photochromic pyridylfulgenates and their cadmium complexes
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1548
_journal_page_last               1559
_journal_paper_doi               10.1039/D4CE01219D
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C25 H21 N O4'
_chemical_formula_weight         399.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2023-09-20 deposited with the CCDC.	2025-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.545(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.1979(7)
_cell_length_b                   22.8193(8)
_cell_length_c                   11.8386(5)
_cell_measurement_reflns_used    4034
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7180
_cell_measurement_theta_min      3.8750
_cell_volume                     4301.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'SHELXTL-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXTL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1213
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18918
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.501
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64526
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.0029(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         7548
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0593
_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)+(0.0748P)²+0.5472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1770
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4710
_reflns_number_total             7548
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01219d2.cif
_cod_data_source_block           fulg2
_cod_depositor_comments
'Adding full bibliography for 7249873--7249878.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7249875
_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   0.950
_shelx_estimated_absorpt_t_max   0.977
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
N1 N -0.2276(2) 0.65338(14) 0.0805(3) 0.0879(9) Uani 1 1 d . . . . .
N2 N -0.27052(17) 0.41567(16) -0.0429(3) 0.0893(9) Uani 1 1 d . . . . .
O1 O -0.60531(13) 0.57957(11) 0.29766(19) 0.0848(7) Uani 1 1 d . . . . .
O2 O -0.58646(13) 0.63221(12) 0.1486(2) 0.1083(9) Uani 1 1 d . . . . .
O3 O -0.52240(18) 0.78497(11) 0.3649(3) 0.1183(10) Uani 1 1 d . . . . .
O4 O -0.55920(16) 0.70104(10) 0.4322(2) 0.0956(8) Uani 1 1 d . . . . .
O5 O 0.13728(12) 0.31706(9) 0.14962(16) 0.0679(6) Uani 1 1 d . . . . .
O6 O 0.10508(11) 0.38810(8) 0.02122(14) 0.0602(5) Uani 1 1 d . . . . .
O7 O 0.10418(12) 0.53320(8) 0.26909(18) 0.0730(6) Uani 1 1 d . . . . .
O8 O 0.17186(11) 0.45105(8) 0.24911(17) 0.0682(6) Uani 1 1 d . . . . .
C1 C -0.40884(16) 0.72526(12) 0.2583(2) 0.0528(7) Uani 1 1 d . . . . .
H1A H -0.4085 0.7658 0.2662 0.063 Uiso 1 1 calc R U . . .
C2 C -0.46449(15) 0.69626(11) 0.3062(2) 0.0458(6) Uani 1 1 d . . . . .
C3 C -0.47629(15) 0.63189(11) 0.30316(19) 0.0447(6) Uani 1 1 d . . . . .
C4 C -0.41621(14) 0.59191(11) 0.34000(18) 0.0403(6) Uani 1 1 d . . . . .
C5 C -0.56319(17) 0.61112(13) 0.2516(2) 0.0582(7) Uani 1 1 d . . . . .
C6 C -0.51826(18) 0.73293(14) 0.3685(3) 0.0646(8) Uani 1 1 d . . . . .
C7 C -0.6160(3) 0.7315(2) 0.4967(5) 0.1380(18) Uani 1 1 d . U . . .
H7A H -0.6146 0.7127 0.5705 0.166 Uiso 1 1 calc R U . . .
H7B H -0.5987 0.7720 0.5100 0.166 Uiso 1 1 calc R U . . .
C8 C -0.6975(4) 0.7290(4) 0.4315(7) 0.239(4) Uani 1 1 d . U . . .
H8A H -0.7357 0.7487 0.4720 0.359 Uiso 1 1 calc R U . . .
H8B H -0.6984 0.7479 0.3588 0.359 Uiso 1 1 calc R U . . .
H8C H -0.7142 0.6888 0.4191 0.359 Uiso 1 1 calc R U . . .
C9 C -0.3090(3) 0.64061(17) 0.0489(3) 0.0882(11) Uani 1 1 d . . . . .
H9A H -0.3248 0.6154 -0.0129 0.106 Uiso 1 1 calc R U . . .
C10 C -0.3705(2) 0.66260(15) 0.1027(2) 0.0704(9) Uani 1 1 d . . . . .
H10A H -0.4265 0.6523 0.0781 0.085 Uiso 1 1 calc R U . . .
C11 C -0.34763(17) 0.70037(12) 0.1940(2) 0.0525(7) Uani 1 1 d . . . . .
C12 C -0.26402(19) 0.71494(13) 0.2251(3) 0.0686(8) Uani 1 1 d . . . . .
H12A H -0.2466 0.7413 0.2846 0.082 Uiso 1 1 calc R U . . .
C13 C -0.2069(2) 0.69017(16) 0.1673(3) 0.0828(10) Uani 1 1 d . . . . .
H13A H -0.1505 0.6997 0.1904 0.099 Uiso 1 1 calc R U . . .
C14 C -0.32991(15) 0.60754(11) 0.39773(19) 0.0450(6) Uani 1 1 d . . . . .
C15 C -0.3140(2) 0.64810(13) 0.4862(2) 0.0686(8) Uani 1 1 d . . . . .
H15A H -0.3585 0.6662 0.5122 0.082 Uiso 1 1 calc R U . . .
C16 C -0.2322(3) 0.66182(16) 0.5359(3) 0.0973(13) Uani 1 1 d . . . . .
H16A H -0.2220 0.6887 0.5959 0.117 Uiso 1 1 calc R U . . .
C17 C -0.1668(2) 0.63614(17) 0.4976(4) 0.0987(13) Uani 1 1 d . . . . .
H17A H -0.1120 0.6463 0.5303 0.118 Uiso 1 1 calc R U . . .
C18 C -0.18068(19) 0.59565(15) 0.4117(3) 0.0794(10) Uani 1 1 d . . . . .
H18A H -0.1356 0.5783 0.3858 0.095 Uiso 1 1 calc R U . . .
C19 C -0.26220(16) 0.58043(12) 0.3629(2) 0.0549(7) Uani 1 1 d . . . . .
H19A H -0.2716 0.5517 0.3062 0.066 Uiso 1 1 calc R U . . .
C20 C -0.43136(14) 0.52766(11) 0.3197(2) 0.0454(6) Uani 1 1 d . . . . .
C21 C -0.42434(16) 0.48955(12) 0.4118(2) 0.0551(7) Uani 1 1 d . . . . .
H21A H -0.4098 0.5040 0.4863 0.066 Uiso 1 1 calc R U . . .
C22 C -0.43853(19) 0.43054(14) 0.3946(3) 0.0737(9) Uani 1 1 d . . . . .
H22A H -0.4353 0.4056 0.4574 0.088 Uiso 1 1 calc R U . . .
C23 C -0.45725(19) 0.40832(15) 0.2861(4) 0.0833(10) Uani 1 1 d . . . . .
H23A H -0.4661 0.3683 0.2749 0.100 Uiso 1 1 calc R U . . .
C24 C -0.4631(2) 0.44500(17) 0.1936(3) 0.0816(10) Uani 1 1 d . . . . .
H24A H -0.4753 0.4297 0.1195 0.098 Uiso 1 1 calc R U . . .
C25 C -0.45076(18) 0.50519(14) 0.2096(2) 0.0646(8) Uani 1 1 d . . . . .
H25A H -0.4556 0.5301 0.1465 0.078 Uiso 1 1 calc R U . . .
C31 C -0.03745(14) 0.48417(11) 0.12986(18) 0.0421(6) Uani 1 1 d . . . . .
H31A H -0.0324 0.5246 0.1390 0.051 Uiso 1 1 calc R U . . .
C32 C 0.02882(13) 0.45180(10) 0.17521(17) 0.0344(5) Uani 1 1 d . . . . .
C33 C 0.03176(13) 0.38675(9) 0.17372(16) 0.0329(5) Uani 1 1 d . . . . .
C34 C -0.02036(13) 0.35315(9) 0.22264(16) 0.0331(5) Uani 1 1 d . . . . .
C35 C 0.09687(15) 0.35960(11) 0.11469(19) 0.0402(6) Uani 1 1 d . . . . .
C36 C 0.10436(15) 0.48371(11) 0.23570(18) 0.0406(6) Uani 1 1 d . . . . .
C37 C 0.25178(17) 0.47570(14) 0.3043(3) 0.0687(8) Uani 1 1 d . . . . .
H37A H 0.2601 0.4697 0.3867 0.082 Uiso 1 1 calc R U . . .
H37B H 0.2531 0.5175 0.2895 0.082 Uiso 1 1 calc R U . . .
C38 C 0.3181(2) 0.44544(17) 0.2558(3) 0.0888(11) Uani 1 1 d . . . . .
H38A H 0.3720 0.4607 0.2905 0.133 Uiso 1 1 calc R U . . .
H38B H 0.3162 0.4042 0.2711 0.133 Uiso 1 1 calc R U . . .
H38C H 0.3092 0.4518 0.1743 0.133 Uiso 1 1 calc R U . . .
C39 C -0.1985(2) 0.39772(16) -0.0696(2) 0.0757(9) Uani 1 1 d . . . . .
H39A H -0.2000 0.3696 -0.1268 0.091 Uiso 1 1 calc R U . . .
C40 C -0.12193(17) 0.41889(12) -0.0165(2) 0.0552(7) Uani 1 1 d . . . . .
H40A H -0.0729 0.4044 -0.0366 0.066 Uiso 1 1 calc R U . . .
C41 C -0.11762(15) 0.46175(11) 0.06686(19) 0.0441(6) Uani 1 1 d . . . . .
C42 C -0.19237(18) 0.48247(15) 0.0897(3) 0.0698(8) Uani 1 1 d . . . . .
H42A H -0.1929 0.5128 0.1421 0.084 Uiso 1 1 calc R U . . .
C43 C -0.2665(2) 0.4581(2) 0.0346(3) 0.0922(12) Uani 1 1 d . . . . .
H43A H -0.3164 0.4720 0.0526 0.111 Uiso 1 1 calc R U . . .
C44 C -0.08037(14) 0.37808(10) 0.29125(18) 0.0389(6) Uani 1 1 d . . . . .
C45 C -0.05604(18) 0.41874(11) 0.37797(19) 0.0513(7) Uani 1 1 d . . . . .
H45A H -0.0006 0.4315 0.3942 0.062 Uiso 1 1 calc R U . . .
C46 C -0.1133(3) 0.44055(13) 0.4405(3) 0.0762(10) Uani 1 1 d . . . . .
H46A H -0.0961 0.4674 0.4991 0.091 Uiso 1 1 calc R U . . .
C47 C -0.1951(3) 0.42274(17) 0.4166(4) 0.0927(12) Uani 1 1 d . . . . .
H47A H -0.2337 0.4381 0.4578 0.111 Uiso 1 1 calc R U . . .
C48 C -0.2204(2) 0.38231(18) 0.3320(3) 0.0832(10) Uani 1 1 d . . . . .
H48A H -0.2761 0.3701 0.3162 0.100 Uiso 1 1 calc R U . . .
C49 C -0.16333(16) 0.35956(13) 0.2702(2) 0.0583(7) Uani 1 1 d . . . . .
H49A H -0.1807 0.3315 0.2139 0.070 Uiso 1 1 calc R U . . .
C50 C -0.02716(14) 0.28834(10) 0.20555(18) 0.0374(5) Uani 1 1 d . . . . .
C51 C -0.05437(18) 0.26488(12) 0.0977(2) 0.0572(7) Uani 1 1 d . . . . .
H51A H -0.0647 0.2895 0.0341 0.069 Uiso 1 1 calc R U . . .
C52 C -0.0663(2) 0.20536(13) 0.0833(2) 0.0719(9) Uani 1 1 d . . . . .
H52A H -0.0849 0.1901 0.0102 0.086 Uiso 1 1 calc R U . . .
C53 C -0.0510(2) 0.16855(13) 0.1761(3) 0.0723(9) Uani 1 1 d . . . . .
H53A H -0.0592 0.1284 0.1664 0.087 Uiso 1 1 calc R U . . .
C54 C -0.02352(19) 0.19130(12) 0.2832(3) 0.0626(8) Uani 1 1 d . . . . .
H54A H -0.0122 0.1664 0.3463 0.075 Uiso 1 1 calc R U . . .
C55 C -0.01242(16) 0.25077(11) 0.2982(2) 0.0498(6) Uani 1 1 d . . . . .
H55A H 0.0052 0.2658 0.3717 0.060 Uiso 1 1 calc R U . . .
H06 H 0.1441 0.3726 -0.0103 0.075 Uiso 1 1 d R U . . .
H02 H -0.6375 0.6200 0.1263 0.075 Uiso 1 1 d R U . . .
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'
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'
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
C13 N1 C9 117.0(3) . . ?
C43 N2 C39 117.1(3) . . ?
C6 O4 C7 117.7(3) . . ?
C36 O8 C37 119.3(2) . . ?
C2 C1 C11 127.2(2) . . ?
C1 C2 C3 125.4(2) . . ?
C1 C2 C6 115.7(2) . . ?
C3 C2 C6 118.9(2) . . ?
C4 C3 C2 125.6(2) . . ?
C4 C3 C5 119.0(2) . . ?
C2 C3 C5 115.4(2) . . ?
C3 C4 C14 123.4(2) . . ?
C3 C4 C20 121.6(2) . . ?
C14 C4 C20 115.0(2) . . ?
O1 C5 O2 124.1(3) . . ?
O1 C5 C3 125.2(3) . . ?
O2 C5 C3 110.7(2) . . ?
O3 C6 O4 122.9(3) . . ?
O3 C6 C2 125.1(3) . . ?
O4 C6 C2 112.0(2) . . ?
C8 C7 O4 108.1(5) . . ?
N1 C9 C10 123.6(3) . . ?
C9 C10 C11 118.6(3) . . ?
C10 C11 C12 118.1(3) . . ?
C10 C11 C1 122.5(3) . . ?
C12 C11 C1 119.5(3) . . ?
C13 C12 C11 119.2(3) . . ?
N1 C13 C12 123.5(3) . . ?
C15 C14 C19 118.4(2) . . ?
C15 C14 C4 122.5(2) . . ?
C19 C14 C4 119.1(2) . . ?
C14 C15 C16 120.2(3) . . ?
C17 C16 C15 120.3(3) . . ?
C18 C17 C16 120.6(3) . . ?
C17 C18 C19 119.7(3) . . ?
C14 C19 C18 120.7(3) . . ?
C25 C20 C21 118.8(2) . . ?
C25 C20 C4 121.1(2) . . ?
C21 C20 C4 120.1(2) . . ?
C22 C21 C20 120.8(3) . . ?
C23 C22 C21 120.4(3) . . ?
C22 C23 C24 119.9(3) . . ?
C23 C24 C25 120.4(3) . . ?
C20 C25 C24 119.7(3) . . ?
C32 C31 C41 125.8(2) . . ?
C31 C32 C33 125.1(2) . . ?
C31 C32 C36 116.9(2) . . ?
C33 C32 C36 117.96(18) . . ?
C34 C33 C32 122.66(19) . . ?
C34 C33 C35 120.94(19) . . ?
C32 C33 C35 116.41(18) . . ?
C33 C34 C44 122.7(2) . . ?
C33 C34 C50 122.79(19) . . ?
C44 C34 C50 114.38(18) . . ?
O5 C35 O6 124.0(2) . . ?
O5 C35 C33 123.9(2) . . ?
O6 C35 C33 112.1(2) . . ?
O7 C36 O8 123.4(2) . . ?
O7 C36 C32 124.6(2) . . ?
O8 C36 C32 112.0(2) . . ?
O8 C37 C38 107.2(2) . . ?
N2 C39 C40 122.8(3) . . ?
C39 C40 C41 120.0(3) . . ?
C42 C41 C40 117.0(2) . . ?
C42 C41 C31 120.7(2) . . ?
C40 C41 C31 122.3(2) . . ?
C43 C42 C41 119.5(3) . . ?
N2 C43 C42 123.5(3) . . ?
C49 C44 C45 118.1(2) . . ?
C49 C44 C34 119.6(2) . . ?
C45 C44 C34 122.3(2) . . ?
C46 C45 C44 120.7(3) . . ?
C47 C46 C45 120.2(3) . . ?
C48 C47 C46 120.1(3) . . ?
C47 C48 C49 120.1(3) . . ?
C48 C49 C44 120.7(3) . . ?
C55 C50 C51 118.3(2) . . ?
C55 C50 C34 120.69(19) . . ?
C51 C50 C34 120.8(2) . . ?
C52 C51 C50 120.7(2) . . ?
C53 C52 C51 120.3(3) . . ?
C54 C53 C52 119.4(3) . . ?
C53 C54 C55 120.5(3) . . ?
C50 C55 C54 120.7(2) . . ?
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 C13 1.322(4) . ?
N1 C9 1.334(4) . ?
N2 C43 1.327(5) . ?
N2 C39 1.328(4) . ?
O1 C5 1.191(3) . ?
O2 C5 1.301(3) . ?
O3 C6 1.190(3) . ?
O4 C6 1.312(3) . ?
O4 C7 1.473(4) . ?
O5 C35 1.201(3) . ?
O6 C35 1.311(3) . ?
O7 C36 1.197(3) . ?
O8 C36 1.309(3) . ?
O8 C37 1.452(3) . ?
C1 C2 1.327(3) . ?
C1 C11 1.470(3) . ?
C2 C3 1.481(3) . ?
C2 C6 1.496(4) . ?
C3 C4 1.347(3) . ?
C3 C5 1.505(3) . ?
C4 C14 1.483(3) . ?
C4 C20 1.499(3) . ?
C7 C8 1.402(8) . ?
C9 C10 1.373(4) . ?
C10 C11 1.379(4) . ?
C11 C12 1.378(4) . ?
C12 C13 1.369(4) . ?
C14 C15 1.386(3) . ?
C14 C19 1.386(3) . ?
C15 C16 1.384(4) . ?
C16 C17 1.360(5) . ?
C17 C18 1.362(5) . ?
C18 C19 1.385(4) . ?
C20 C25 1.382(3) . ?
C20 C21 1.383(3) . ?
C21 C22 1.375(4) . ?
C22 C23 1.363(5) . ?
C23 C24 1.368(5) . ?
C24 C25 1.396(4) . ?
C31 C32 1.332(3) . ?
C31 C41 1.466(3) . ?
C32 C33 1.485(3) . ?
C32 C36 1.490(3) . ?
C33 C34 1.347(3) . ?
C33 C35 1.501(3) . ?
C34 C44 1.489(3) . ?
C34 C50 1.494(3) . ?
C37 C38 1.479(4) . ?
C39 C40 1.371(4) . ?
C40 C41 1.382(3) . ?
C41 C42 1.372(3) . ?
C42 C43 1.374(5) . ?
C44 C49 1.387(3) . ?
C44 C45 1.386(3) . ?
C45 C46 1.381(4) . ?
C46 C47 1.365(5) . ?
C47 C48 1.368(5) . ?
C48 C49 1.381(4) . ?
C50 C55 1.378(3) . ?
C50 C51 1.380(3) . ?
C51 C52 1.378(4) . ?
C52 C53 1.369(4) . ?
C53 C54 1.366(4) . ?
C54 C55 1.376(3) . ?
