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#$Date: 2025-04-05 05:47:33 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298874 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/76/7717659.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_7717659
loop_
_publ_author_name
'Romano, Giammarco Maria'
'Simonini Steiner, Yschtar Tecla'
'Bartoli, Francesco'
'Conti, Luca'
'Macedi, Eleonora'
'Bazzicalupi, Carla'
'Rossi, Patrizia'
'Paoli, Paola'
'Innocenti, Massimo'
'Bencini, Andrea'
'Savastano, Matteo'
_publ_section_title
;
 Selective binding and fluorescence sensing of Zn(II)/Cd(II) using
 macrocyclic tetra-amines with different fluorophores: insights into the
 design of selective chemosensors for transition metals.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1689
_journal_page_last               1702
_journal_paper_doi               10.1039/d4dt02415j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C28 H36 Cd Cl2 N6 O11'
_chemical_formula_weight         815.93
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-08-02 deposited with the CCDC.	2024-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0170(4)
_cell_length_b                   14.7346(5)
_cell_length_c                   19.6206(8)
_cell_measurement_reflns_used    4998
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6902
_cell_measurement_theta_min      4.1462
_cell_volume                     3185.0(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_molecular_graphics    'Mercury 3.10.1'
_computing_publication_material  'PARST(Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SIR2004 (burla, 2005)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0929
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15908
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.823
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.748
_diffrn_reflns_theta_min         4.155
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_description       prism
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details
;
 Flack x determined using 1331 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         5563
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0489
_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)+(0.0330P)²+2.4206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.1035
_reflns_Friedel_coverage         0.709
_reflns_Friedel_fraction_full    0.920
_reflns_Friedel_fraction_max     0.775
_reflns_number_gt                4051
_reflns_number_total             5563
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02415j2.cif
_cod_data_source_block           CdL4-ClO4-H2O
_cod_depositor_comments
'Adding full bibliography for 7717655--7717661.cif.'
_cod_database_code               7717659
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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
Cd1 Cd 0.63370(6) 0.95268(4) 0.73583(3) 0.0349(2) Uani 1 1 d . . . . .
O1 O 0.7376(5) 1.1182(4) 0.7491(3) 0.0433(17) Uani 1 1 d D . . . .
H1O H 0.790(4) 1.136(5) 0.777(2) 0.052 Uiso 1 1 d D U . . .
O2 O 0.4072(5) 1.0032(4) 0.7207(3) 0.0431(17) Uani 1 1 d D . . . .
H2O H 0.357(4) 0.988(5) 0.690(2) 0.052 Uiso 1 1 d D U . . .
N3 N 0.5347(7) 0.8116(5) 0.7591(4) 0.042(2) Uani 1 1 d . . . . .
H3 H 0.463530 0.825247 0.787222 0.050 Uiso 1 1 calc R U . . .
N2 N 0.6324(9) 0.8674(5) 0.6294(4) 0.045(2) Uani 1 1 d . . . . .
N1 N 0.8406(7) 0.9325(5) 0.7098(4) 0.046(2) Uani 1 1 d . . . . .
H1 H 0.866496 0.987029 0.685186 0.055 Uiso 1 1 calc R U . . .
N4 N 0.7345(7) 0.8894(5) 0.8391(4) 0.043(2) Uani 1 1 d . . . . .
N5 N 0.6267(7) 1.0532(5) 0.6388(3) 0.0349(17) Uani 1 1 d . . . . .
N6 N 0.5346(7) 1.0043(5) 0.8358(4) 0.0325(18) Uani 1 1 d . . . . .
C4 C 0.4907(9) 0.7708(7) 0.6968(5) 0.045(3) Uani 1 1 d . . . . .
H4A H 0.418965 0.803051 0.681440 0.054 Uiso 1 1 calc R U . . .
H4B H 0.467866 0.708278 0.705518 0.054 Uiso 1 1 calc R U . . .
C3 C 0.5871(9) 0.7735(6) 0.6410(5) 0.047(3) Uani 1 1 d . . . . .
H3A H 0.654402 0.734693 0.653915 0.057 Uiso 1 1 calc R U . . .
H3B H 0.552907 0.750025 0.599009 0.057 Uiso 1 1 calc R U . . .
C2 C 0.7616(10) 0.8667(7) 0.6057(6) 0.053(3) Uani 1 1 d . . . . .
H2A H 0.772439 0.817111 0.573812 0.064 Uiso 1 1 calc R U . . .
H2B H 0.777886 0.922829 0.581568 0.064 Uiso 1 1 calc R U . . .
C1 C 0.8513(10) 0.8568(7) 0.6618(6) 0.059(3) Uani 1 1 d . . . . .
H1B H 0.837286 0.800064 0.685623 0.071 Uiso 1 1 calc R U . . .
H1A H 0.932666 0.855417 0.643052 0.071 Uiso 1 1 calc R U . . .
C8 C 0.9147(8) 0.9269(7) 0.7700(6) 0.055(3) Uani 1 1 d . . . . .
H8A H 0.923818 0.987169 0.789285 0.066 Uiso 1 1 calc R U . . .
H8B H 0.994735 0.905178 0.757539 0.066 Uiso 1 1 calc R U . . .
C7 C 0.8606(10) 0.8635(7) 0.8244(5) 0.052(3) Uani 1 1 d . . . . .
H7B H 0.862993 0.801337 0.808115 0.062 Uiso 1 1 calc R U . . .
H7A H 0.908582 0.867073 0.865717 0.062 Uiso 1 1 calc R U . . .
C6 C 0.6633(9) 0.8074(6) 0.8618(5) 0.051(3) Uani 1 1 d . . . . .
H6B H 0.714700 0.768552 0.889368 0.061 Uiso 1 1 calc R U . . .
H6A H 0.595166 0.826585 0.889545 0.061 Uiso 1 1 calc R U . . .
C5 C 0.6174(10) 0.7548(6) 0.8012(5) 0.052(3) Uani 1 1 d . . . . .
H5A H 0.685589 0.735112 0.773608 0.062 Uiso 1 1 calc R U . . .
H5B H 0.574411 0.701233 0.816729 0.062 Uiso 1 1 calc R U . . .
C9 C 0.5533(10) 0.9158(6) 0.5818(5) 0.049(3) Uani 1 1 d . . . . .
H9A H 0.469336 0.902498 0.592702 0.059 Uiso 1 1 calc R U . . .
H9B H 0.568861 0.894404 0.535870 0.059 Uiso 1 1 calc R U . . .
C10 C 0.5731(9) 1.0188(7) 0.5844(5) 0.044(3) Uani 1 1 d . . . . .
C11 C 0.5395(10) 1.0729(7) 0.5286(5) 0.051(3) Uani 1 1 d . . . . .
H11 H 0.498483 1.047531 0.491826 0.061 Uiso 1 1 calc R U . . .
C12 C 0.5675(10) 1.1629(7) 0.5289(5) 0.051(3) Uani 1 1 d . . . . .
H12 H 0.545133 1.199290 0.492328 0.061 Uiso 1 1 calc R U . . .
C13 C 0.6302(10) 1.2009(6) 0.5844(4) 0.041(2) Uani 1 1 d . . . . .
C14 C 0.6720(9) 1.2919(6) 0.5872(5) 0.042(3) Uani 1 1 d . . . . .
H14 H 0.655533 1.331280 0.551386 0.050 Uiso 1 1 calc R U . . .
C15 C 0.7347(10) 1.3212(6) 0.6409(5) 0.044(3) Uani 1 1 d . . . . .
H15 H 0.763335 1.380543 0.641204 0.053 Uiso 1 1 calc R U . . .
C16 C 0.7591(9) 1.2644(6) 0.6974(5) 0.042(3) Uani 1 1 d . . . . .
H16 H 0.801844 1.286467 0.734798 0.050 Uiso 1 1 calc R U . . .
C17 C 0.7195(8) 1.1777(6) 0.6964(5) 0.032(2) Uani 1 1 d . . . . .
C18 C 0.6563(8) 1.1436(6) 0.6401(4) 0.034(2) Uani 1 1 d . . . . .
C19 C 0.7247(9) 0.9619(7) 0.8893(5) 0.049(3) Uani 1 1 d . . . . .
H19A H 0.779615 1.010718 0.877204 0.058 Uiso 1 1 calc R U . . .
H19B H 0.748524 0.938969 0.933696 0.058 Uiso 1 1 calc R U . . .
C20 C 0.5962(9) 0.9983(6) 0.8931(5) 0.040(3) Uani 1 1 d . . . . .
C21 C 0.5468(10) 1.0239(7) 0.9563(5) 0.049(3) Uani 1 1 d . . . . .
H21 H 0.593758 1.021428 0.995611 0.059 Uiso 1 1 calc R U . . .
C22 C 0.4312(10) 1.0518(7) 0.9592(5) 0.050(3) Uani 1 1 d . . . . .
H22 H 0.398299 1.068979 1.000903 0.060 Uiso 1 1 calc R U . . .
C23 C 0.3584(9) 1.0557(6) 0.9001(5) 0.040(2) Uani 1 1 d . . . . .
C24 C 0.2362(10) 1.0817(6) 0.8992(6) 0.051(3) Uani 1 1 d . . . . .
H24 H 0.197783 1.098650 0.939490 0.061 Uiso 1 1 calc R U . . .
C25 C 0.1730(10) 1.0822(6) 0.8387(6) 0.051(3) Uani 1 1 d . . . . .
H25 H 0.092195 1.100565 0.838326 0.062 Uiso 1 1 calc R U . . .
C26 C 0.2278(8) 1.0559(6) 0.7784(5) 0.045(2) Uani 1 1 d . . . . .
H26 H 0.182961 1.055455 0.738238 0.054 Uiso 1 1 calc R U . . .
C27 C 0.3483(8) 1.0301(5) 0.7772(5) 0.034(2) Uani 1 1 d . . . . .
C28 C 0.4156(8) 1.0306(6) 0.8386(5) 0.034(2) Uani 1 1 d . . . . .
Cl1 Cl 1.0164(2) 1.12572(18) 0.61220(14) 0.0488(7) Uani 1 1 d . . . . .
O11 O 0.9323(7) 1.1682(6) 0.5697(4) 0.090(3) Uani 1 1 d . . . . .
O12 O 0.9975(7) 1.0300(5) 0.6121(4) 0.078(3) Uani 1 1 d . . . . .
O13 O 1.0092(7) 1.1565(5) 0.6811(4) 0.069(2) Uani 1 1 d . . . . .
O14 O 1.1358(7) 1.1413(5) 0.5857(4) 0.065(2) Uani 1 1 d . . . . .
Cl2 Cl 0.8407(3) 1.23732(19) 0.90382(14) 0.0563(8) Uani 1 1 d . . . . .
O21 O 0.8772(9) 1.1725(5) 0.8547(4) 0.090(3) Uani 1 1 d . . . . .
O22 O 0.9305(9) 1.2479(6) 0.9537(4) 0.096(3) Uani 1 1 d . . . . .
O23 O 0.8303(9) 1.3213(5) 0.8676(4) 0.088(3) Uani 1 1 d . . . . .
O24 O 0.7282(10) 1.2142(9) 0.9310(6) 0.145(5) Uani 1 1 d . . . . .
O1W O 0.2807(7) 0.9884(5) 0.6091(4) 0.066(2) Uani 1 1 d D . . . .
H1WA H 0.237(5) 1.035(2) 0.611(5) 0.079 Uiso 1 1 d D U . . .
H1WB H 0.239(5) 0.945(3) 0.624(4) 0.079 Uiso 1 1 d D 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
N1 Cd1 N6 131.8(3) . . ?
N1 Cd1 N3 111.9(3) . . ?
N6 Cd1 N3 84.9(3) . . ?
N1 Cd1 N5 86.4(3) . . ?
N6 Cd1 N5 116.1(2) . . ?
N3 Cd1 N5 132.0(3) . . ?
N1 Cd1 N2 75.8(3) . . ?
N6 Cd1 N2 150.7(3) . . ?
N3 Cd1 N2 73.3(3) . . ?
N5 Cd1 N2 68.9(2) . . ?
N1 Cd1 N4 72.4(3) . . ?
N6 Cd1 N4 69.7(3) . . ?
N3 Cd1 N4 73.9(3) . . ?
N5 Cd1 N4 152.3(3) . . ?
N2 Cd1 N4 120.4(3) . . ?
N1 Cd1 O2 158.9(2) . . ?
N6 Cd1 O2 64.2(2) . . ?
N3 Cd1 O2 80.5(2) . . ?
N5 Cd1 O2 72.9(2) . . ?
N2 Cd1 O2 92.5(3) . . ?
N4 Cd1 O2 128.5(2) . . ?
C27 O2 Cd1 116.7(5) . . ?
C4 N3 C5 116.2(7) . . ?
C4 N3 Cd1 110.7(6) . . ?
C5 N3 Cd1 108.4(6) . . ?
C9 N2 C3 110.6(8) . . ?
C9 N2 C2 111.8(8) . . ?
C3 N2 C2 111.2(7) . . ?
C9 N2 Cd1 107.3(5) . . ?
C3 N2 Cd1 110.4(6) . . ?
C2 N2 Cd1 105.3(6) . . ?
C8 N1 C1 116.0(8) . . ?
C8 N1 Cd1 112.2(5) . . ?
C1 N1 Cd1 108.3(6) . . ?
C19 N4 C7 113.2(8) . . ?
C19 N4 C6 110.5(8) . . ?
C7 N4 C6 109.9(7) . . ?
C19 N4 Cd1 104.1(5) . . ?
C7 N4 Cd1 111.0(6) . . ?
C6 N4 Cd1 107.9(6) . . ?
C10 N5 C18 119.6(8) . . ?
C10 N5 Cd1 114.6(6) . . ?
C18 N5 Cd1 125.0(6) . . ?
C20 N6 C28 118.6(8) . . ?
C20 N6 Cd1 116.6(6) . . ?
C28 N6 Cd1 124.4(6) . . ?
N3 C4 C3 111.2(8) . . ?
N2 C3 C4 111.6(8) . . ?
C1 C2 N2 113.8(8) . . ?
N1 C1 C2 110.3(9) . . ?
N1 C8 C7 112.6(8) . . ?
N4 C7 C8 110.2(8) . . ?
C5 C6 N4 110.7(8) . . ?
N3 C5 C6 110.8(8) . . ?
N2 C9 C10 112.1(9) . . ?
N5 C10 C11 122.0(9) . . ?
N5 C10 C9 118.1(9) . . ?
C11 C10 C9 119.9(10) . . ?
C12 C11 C10 119.3(10) . . ?
C11 C12 C13 120.2(9) . . ?
C12 C13 C18 117.5(9) . . ?
C12 C13 C14 124.5(9) . . ?
C18 C13 C14 118.0(9) . . ?
C15 C14 C13 120.4(9) . . ?
C14 C15 C16 121.8(9) . . ?
C17 C16 C15 119.1(10) . . ?
C16 C17 O1 123.1(9) . . ?
C16 C17 C18 120.8(9) . . ?
O1 C17 C18 116.0(7) . . ?
N5 C18 C17 118.8(8) . . ?
N5 C18 C13 121.2(8) . . ?
C17 C18 C13 119.9(8) . . ?
N4 C19 C20 111.2(8) . . ?
N6 C20 C21 122.4(9) . . ?
N6 C20 C19 117.6(9) . . ?
C21 C20 C19 120.0(9) . . ?
C22 C21 C20 119.2(9) . . ?
C21 C22 C23 121.2(9) . . ?
C24 C23 C28 119.4(9) . . ?
C24 C23 C22 124.6(9) . . ?
C28 C23 C22 116.0(9) . . ?
C25 C24 C23 119.9(10) . . ?
C24 C25 C26 121.0(10) . . ?
C25 C26 C27 120.8(9) . . ?
O2 C27 C26 124.0(8) . . ?
O2 C27 C28 116.8(7) . . ?
C26 C27 C28 119.2(8) . . ?
N6 C28 C23 122.4(9) . . ?
N6 C28 C27 117.9(8) . . ?
C23 C28 C27 119.7(8) . . ?
O11 Cl1 O12 110.2(6) . . ?
O11 Cl1 O13 112.7(5) . . ?
O12 Cl1 O13 107.9(5) . . ?
O11 Cl1 O14 108.8(5) . . ?
O12 Cl1 O14 107.0(5) . . ?
O13 Cl1 O14 110.1(5) . . ?
O24 Cl2 O22 112.9(7) . . ?
O24 Cl2 O21 110.4(7) . . ?
O22 Cl2 O21 110.5(6) . . ?
O24 Cl2 O23 109.3(7) . . ?
O22 Cl2 O23 107.9(5) . . ?
O21 Cl2 O23 105.6(5) . . ?
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
Cd1 N1 2.355(7) . ?
Cd1 N6 2.371(7) . ?
Cd1 N3 2.392(7) . ?
Cd1 N5 2.413(6) . ?
Cd1 N2 2.438(7) . ?
Cd1 N4 2.492(8) . ?
Cd1 O2 2.621(6) . ?
O1 C17 1.370(10) . ?
O2 C27 1.344(10) . ?
N3 C4 1.446(12) . ?
N3 C5 1.487(12) . ?
N2 C9 1.463(12) . ?
N2 C3 1.489(11) . ?
N2 C2 1.496(13) . ?
N1 C8 1.440(12) . ?
N1 C1 1.463(12) . ?
N4 C19 1.456(12) . ?
N4 C7 1.470(13) . ?
N4 C6 1.508(11) . ?
N5 C10 1.321(11) . ?
N5 C18 1.371(11) . ?
N6 C20 1.317(11) . ?
N6 C28 1.367(11) . ?
C4 C3 1.525(13) . ?
C2 C1 1.486(15) . ?
C8 C7 1.537(13) . ?
C6 C5 1.507(13) . ?
C9 C10 1.533(13) . ?
C10 C11 1.405(13) . ?
C11 C12 1.361(13) . ?
C12 C13 1.405(13) . ?
C13 C18 1.411(11) . ?
C13 C14 1.419(13) . ?
C14 C15 1.331(13) . ?
C15 C16 1.416(13) . ?
C16 C17 1.350(12) . ?
C17 C18 1.399(12) . ?
C19 C20 1.516(13) . ?
C20 C21 1.405(13) . ?
C21 C22 1.340(13) . ?
C22 C23 1.410(12) . ?
C23 C24 1.401(14) . ?
C23 C28 1.411(11) . ?
C24 C25 1.377(14) . ?
C25 C26 1.384(13) . ?
C26 C27 1.380(12) . ?
C27 C28 1.415(11) . ?
Cl1 O11 1.395(7) . ?
Cl1 O12 1.426(8) . ?
Cl1 O13 1.428(7) . ?
Cl1 O14 1.433(7) . ?
Cl2 O24 1.392(10) . ?
Cl2 O22 1.400(8) . ?
Cl2 O21 1.415(8) . ?
Cl2 O23 1.431(8) . ?
