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#$Date: 2025-11-29 21:09:00 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303727 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/88/7718889.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_7718889
loop_
_publ_author_name
'Martí-Rujas, Javier'
'Elli, Stefano'
'Famulari, Antonino'
_publ_section_title
;
 In situ X-ray study of breathing-like effect in interlocked
 metal-organic nanocages.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10761
_journal_page_last               10768
_journal_paper_doi               10.1039/d5dt01186h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C264 H240 I24 N24 Zn12'
_chemical_formula_weight         7578.83
_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   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2025-05-19 deposited with the CCDC.	2025-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   39.0207(18)
_cell_length_b                   39.0207(18)
_cell_length_c                   16.3353(6)
_cell_measurement_reflns_used    7299
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      73.6440
_cell_measurement_theta_min      3.0210
_cell_volume                     21540.1(16)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.0868
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25079
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.391
_diffrn_reflns_theta_min         3.005
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    21.731
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08144
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_description       block
_exptl_crystal_F_000             10872
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.301
_refine_diff_density_min         -1.276
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         9167
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1478P)²+31.3719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2196
_refine_ls_wR_factor_ref         0.2523
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5783
_reflns_number_total             9167
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01186h2.cif
_cod_data_source_block           1_250K
_cod_depositor_comments
'Adding full bibliography for 7718884--7718892.cif.'
_cod_original_cell_volume        21540(2)
_cod_database_code               7718889
_shelx_shelxl_version_number     2017/1
_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'
'-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
I1 I 0.26503(2) 0.29759(3) 0.81189(4) 0.0698(3) Uani 1 1 d . . . . .
I2 I 0.27922(3) 0.23607(3) 0.59291(4) 0.0844(3) Uani 1 1 d . . . . .
I3 I 0.45077(3) 0.34792(3) 1.40979(6) 0.0830(3) Uani 1 1 d . . . . .
I4 I 0.40806(3) 0.24019(3) 1.56301(5) 0.0847(3) Uani 1 1 d . . . . .
Zn5 Zn 0.30604(4) 0.27722(4) 0.72270(7) 0.0469(3) Uani 1 1 d . . . . .
Zn6 Zn 0.44698(4) 0.28193(5) 1.44307(8) 0.0563(4) Uani 1 1 d . . . . .
N1 N 0.3578(2) 0.3290(2) 0.6986(4) 0.0448(17) Uani 1 1 d . . . . .
N3 N 0.3254(3) 0.2483(2) 0.7995(4) 0.0482(19) Uani 1 1 d . . . . .
N2 N 0.4281(2) 0.2490(3) 1.3369(5) 0.0478(19) Uani 1 1 d . . . . .
C19 C 0.4294(3) 0.3961(3) 0.6681(5) 0.045(2) Uani 1 1 d . . . . .
C20 C 0.4006(3) 0.3979(3) 0.7150(6) 0.051(2) Uani 1 1 d . . . . .
H20 H 0.405304 0.422052 0.737265 0.061 Uiso 1 1 calc R U . . .
C13 C 0.4012(3) 0.2094(3) 1.1912(5) 0.043(2) Uani 1 1 d . . . . .
C21 C 0.3657(3) 0.3642(3) 0.7283(6) 0.050(2) Uani 1 1 d . . . . .
H21 H 0.346221 0.365665 0.759607 0.059 Uiso 1 1 calc R U . . .
N4 N 0.5065(3) 0.2965(3) 1.4493(6) 0.066(2) Uani 1 1 d . . . . .
C10 C 0.3596(3) 0.1543(3) 0.9560(5) 0.047(2) Uani 1 1 d . . . . .
H10 H 0.351259 0.142781 0.903917 0.056 Uiso 1 1 calc R U . . .
C25 C 0.3500(3) 0.2101(3) 0.9091(5) 0.051(2) Uani 1 1 d . . . . .
C9 C 0.3625(3) 0.1902(3) 0.9724(5) 0.049(2) Uani 1 1 d . . . . .
C7 C 0.3865(3) 0.1888(3) 1.1082(5) 0.046(2) Uani 1 1 d . . . . .
C8 C 0.3757(4) 0.2074(3) 1.0476(6) 0.055(3) Uani 1 1 d . . . . .
H8 H 0.377480 0.231915 1.058948 0.066 Uiso 1 1 calc R U . . .
C11 C 0.4679(3) 0.4322(3) 0.6507(5) 0.048(2) Uani 1 1 d . . . . .
C12 C 0.4860(3) 0.4368(3) 0.5754(5) 0.050(2) Uani 1 1 d . . . . .
H12 H 0.473168 0.417310 0.534971 0.060 Uiso 1 1 calc R U . . .
C23 C 0.3859(3) 0.3274(3) 0.6527(6) 0.056(2) Uani 1 1 d . . . . .
H23 H 0.380564 0.302951 0.630509 0.067 Uiso 1 1 calc R U . . .
C17 C 0.4099(4) 0.2106(3) 1.3331(6) 0.058(3) Uani 1 1 d . . . . .
H17 H 0.406304 0.196620 1.382060 0.070 Uiso 1 1 calc R U . . .
C18 C 0.3952(4) 0.1888(3) 1.2609(6) 0.056(3) Uani 1 1 d . . . . .
H18 H 0.381654 0.161006 1.261159 0.068 Uiso 1 1 calc R U . . .
C24 C 0.4212(3) 0.3598(3) 0.6379(7) 0.058(3) Uani 1 1 d . . . . .
H24 H 0.440396 0.357649 0.606937 0.070 Uiso 1 1 calc R U . . .
C31 C 0.5852(4) 0.3144(4) 1.4526(8) 0.067(3) Uani 1 1 d . . . . .
C14 C 0.4214(4) 0.2496(4) 1.1933(7) 0.073(3) Uani 1 1 d . . . . .
H14 H 0.426971 0.264315 1.144723 0.088 Uiso 1 1 calc R U . . .
C15 C 0.4335(4) 0.2684(4) 1.2680(7) 0.067(3) Uani 1 1 d . . . . .
H15 H 0.446086 0.296128 1.269607 0.081 Uiso 1 1 calc R U . . .
C38 C 0.6269(4) 0.3247(4) 1.4529(9) 0.072(3) Uani 1 1 d . . . . .
C29 C 0.3313(5) 0.2193(4) 0.7770(6) 0.072(4) Uani 1 1 d . . . . .
H29 H 0.326667 0.210960 0.722076 0.087 Uiso 1 1 calc R U . . .
C33 C 0.5343(4) 0.3261(5) 1.4059(9) 0.084(4) Uani 1 1 d . . . . .
H33 H 0.526905 0.341467 1.374123 0.100 Uiso 1 1 calc R U . . .
C37 C 0.6367(4) 0.2941(4) 1.4560(9) 0.072(3) Uani 1 1 d . . . . .
H37 H 0.616192 0.267615 1.460108 0.086 Uiso 1 1 calc R U . . .
C26 C 0.3410(6) 0.2395(5) 0.9330(8) 0.103(6) Uani 1 1 d . . . . .
H26 H 0.343923 0.247147 0.988229 0.124 Uiso 1 1 calc R U . . .
C30 C 0.3440(5) 0.2007(4) 0.8305(7) 0.079(4) Uani 1 1 d . . . . .
H30 H 0.348497 0.180646 0.810564 0.094 Uiso 1 1 calc R U . . .
C32 C 0.5734(4) 0.3357(4) 1.4049(9) 0.078(3) Uani 1 1 d . . . . .
H32 H 0.591796 0.356540 1.371968 0.094 Uiso 1 1 calc R U . . .
C36 C 0.5578(4) 0.2855(4) 1.5012(12) 0.096(5) Uani 1 1 d . . . . .
H36 H 0.564975 0.270939 1.535889 0.115 Uiso 1 1 calc R U . . .
C35 C 0.5186(4) 0.2777(5) 1.4992(11) 0.096(5) Uani 1 1 d . . . . .
H35 H 0.500026 0.258219 1.534486 0.115 Uiso 1 1 calc R U . . .
C27 C 0.3283(4) 0.2568(5) 0.8789(8) 0.080(4) Uiso 1 1 d . . . . .
H27 H 0.321406 0.275270 0.897813 0.097 Uiso 1 1 calc R U . . .
C5C C 0.6713(7) 0.5037(7) 0.552(2) 0.200 Uiso 1 1 d D U . . .
C6C C 0.6535(9) 0.5007(9) 0.6222(19) 0.200 Uiso 1 1 d D U . . .
H6C H 0.664704 0.522680 0.657502 0.240 Uiso 1 1 calc R U . . .
C3C C 0.6212(10) 0.4379(11) 0.5228(16) 0.200 Uiso 1 1 d D U . . .
H3C H 0.610164 0.416159 0.486875 0.240 Uiso 1 1 calc R U . . .
C4C C 0.6559(11) 0.4708(11) 0.5000(18) 0.200 Uiso 1 1 d D U . . .
H4C H 0.668883 0.471257 0.451152 0.240 Uiso 1 1 calc R U . . .
C8C C 0.7073(8) 0.5395(9) 0.517(2) 0.200 Uiso 1 1 d D U . . .
H8C1 H 0.713690 0.532985 0.463913 0.300 Uiso 1 1 calc R U . . .
H8C2 H 0.701739 0.561015 0.510743 0.300 Uiso 1 1 calc R U . . .
H8C3 H 0.729511 0.547607 0.553772 0.300 Uiso 1 1 calc R U . . .
C1C C 0.5651(8) 0.3970(8) 0.620(2) 0.200 Uiso 1 1 d D U . . .
H1C1 H 0.556005 0.401047 0.672470 0.300 Uiso 1 1 calc R U . . .
H1C2 H 0.544536 0.389825 0.579367 0.300 Uiso 1 1 calc R U . . .
H1C3 H 0.571342 0.375928 0.624915 0.300 Uiso 1 1 calc R U . . .
C7C C 0.6192(9) 0.4669(8) 0.6471(18) 0.200 Uiso 1 1 d D U . . .
H7C H 0.608005 0.465833 0.698617 0.240 Uiso 1 1 calc R U . . .
C2C C 0.6018(7) 0.4347(8) 0.5942(17) 0.200 Uiso 1 1 d D U . . .
C3B C 0.5264(7) 0.3169(6) 0.7643(14) 0.200 Uiso 1 1 d D U . . .
H3B H 0.529552 0.342257 0.771869 0.240 Uiso 1 1 calc R U . . .
C1B C 0.4540(8) 0.2917(10) 0.7831(16) 0.200 Uiso 1 1 d D U . . .
H1B1 H 0.429963 0.266084 0.783440 0.300 Uiso 1 1 calc R U . . .
H1B2 H 0.457115 0.304524 0.835595 0.300 Uiso 1 1 calc R U . . .
H1B3 H 0.452468 0.307975 0.740096 0.300 Uiso 1 1 calc R U . . .
C5B C 0.5554(7) 0.2788(8) 0.7385(10) 0.200 Uiso 1 1 d D U . . .
C7B C 0.4838(7) 0.2494(6) 0.7546(15) 0.200 Uiso 1 1 d D U . . .
H7B H 0.458655 0.226534 0.754714 0.240 Uiso 1 1 calc R U . . .
C2B C 0.4888(7) 0.2861(8) 0.7679(14) 0.200 Uiso 1 1 d D U . . .
C6B C 0.5176(7) 0.2476(7) 0.7411(15) 0.200 Uiso 1 1 d D U . . .
H6B H 0.514372 0.222326 0.732769 0.240 Uiso 1 1 calc R U . . .
C4B C 0.5609(6) 0.3154(6) 0.7505(15) 0.200 Uiso 1 1 d D U . . .
H4B H 0.586056 0.338206 0.749712 0.240 Uiso 1 1 calc R U . . .
C8B C 0.5901(8) 0.2723(9) 0.7242(16) 0.200 Uiso 1 1 d D U . . .
H8B1 H 0.580426 0.244276 0.716841 0.300 Uiso 1 1 calc R U . . .
H8B2 H 0.604295 0.286572 0.675556 0.300 Uiso 1 1 calc R U . . .
H8B3 H 0.607660 0.281896 0.771074 0.300 Uiso 1 1 calc 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 0.0181 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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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'
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 Zn5 N3 101.8(3) . . ?
N1 Zn5 I2 110.6(2) . . ?
N3 Zn5 I2 108.0(2) . . ?
N1 Zn5 I1 105.2(2) . . ?
N3 Zn5 I1 106.2(2) . . ?
I2 Zn5 I1 122.98(6) . . ?
N2 Zn6 N4 102.3(4) . . ?
N2 Zn6 I4 109.8(3) . . ?
N4 Zn6 I4 111.5(3) . . ?
N2 Zn6 I3 105.7(2) . . ?
N4 Zn6 I3 103.7(3) . . ?
I4 Zn6 I3 121.93(6) . . ?
C21 N1 C23 118.1(8) . . ?
C21 N1 Zn5 123.2(7) . . ?
C23 N1 Zn5 118.7(7) . . ?
C29 N3 C27 117.1(10) . . ?
C29 N3 Zn5 124.7(6) . . ?
C27 N3 Zn5 117.8(9) . . ?
C17 N2 C15 117.5(8) . . ?
C17 N2 Zn6 125.3(7) . . ?
C15 N2 Zn6 117.2(7) . . ?
C24 C19 C20 118.1(9) . . ?
C24 C19 C11 120.6(8) . . ?
C20 C19 C11 121.2(9) . . ?
C21 C20 C19 119.1(9) . . ?
C18 C13 C14 119.6(9) . . ?
C18 C13 C7 121.9(9) . . ?
C14 C13 C7 118.4(9) . . ?
N1 C21 C20 122.6(9) . . ?
C33 N4 C35 116.4(12) . . ?
C33 N4 Zn6 121.6(9) . . ?
C35 N4 Zn6 122.0(10) . . ?
C9 C10 C11 120.8(8) . 18_546 ?
C30 C25 C26 114.3(9) . . ?
C30 C25 C9 125.3(10) . . ?
C26 C25 C9 120.2(8) . . ?
C10 C9 C8 119.7(8) . . ?
C10 C9 C25 120.4(8) . . ?
C8 C9 C25 119.8(8) . . ?
C12 C7 C8 118.7(8) 18_546 . ?
C12 C7 C13 122.6(7) 18_546 . ?
C8 C7 C13 118.7(8) . . ?
C9 C8 C7 120.7(9) . . ?
C12 C11 C10 118.6(9) . 17_556 ?
C12 C11 C19 120.1(8) . . ?
C10 C11 C19 121.2(8) 17_556 . ?
C7 C12 C11 121.6(8) 17_556 . ?
C24 C23 N1 121.9(9) . . ?
N2 C17 C18 124.3(10) . . ?
C13 C18 C17 117.0(10) . . ?
C23 C24 C19 120.1(9) . . ?
C32 C31 C36 118.1(13) . . ?
C32 C31 C38 119.8(12) . . ?
C36 C31 C38 122.0(12) . . ?
C13 C14 C15 118.9(11) . . ?
N2 C15 C14 122.5(12) . . ?
C37 C38 C37 118.1(13) 3_665 . ?
C37 C38 C31 122.2(11) 3_665 . ?
C37 C38 C31 119.6(11) . . ?
N3 C29 C30 122.8(9) . . ?
N4 C33 C32 123.8(15) . . ?
C38 C37 C38 121.7(13) 2_655 . ?
C27 C26 C25 122.0(11) . . ?
C25 C30 C29 121.9(12) . . ?
C31 C32 C33 119.3(14) . . ?
C31 C36 C35 119.2(14) . . ?
N4 C35 C36 122.9(15) . . ?
N3 C27 C26 121.5(14) . . ?
C6C C5C C4C 119(2) . . ?
C6C C5C C8C 128(3) . . ?
C4C C5C C8C 113(3) . . ?
C5C C6C C7C 124(3) . . ?
C2C C3C C4C 124(3) . . ?
C5C C4C C3C 118(3) . . ?
C2C C7C C6C 119(2) . . ?
C3C C2C C7C 116.8(18) . . ?
C3C C2C C1C 123(3) . . ?
C7C C2C C1C 120.3(19) . . ?
C2B C3B C4B 127.4(14) . . ?
C4B C5B C6B 117.9(12) . . ?
C4B C5B C8B 121.2(14) . . ?
C6B C5B C8B 120.8(15) . . ?
C2B C7B C6B 116.3(13) . . ?
C3B C2B C7B 116.7(11) . . ?
C3B C2B C1B 122.4(15) . . ?
C7B C2B C1B 120.9(15) . . ?
C5B C6B C7B 126.6(16) . . ?
C5B C4B C3B 115.1(13) . . ?
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
I1 Zn5 2.5665(16) . ?
I2 Zn5 2.5473(14) . ?
I3 Zn6 2.5627(18) . ?
I4 Zn6 2.5149(18) . ?
Zn5 N1 2.057(7) . ?
Zn5 N3 2.065(8) . ?
Zn6 N2 2.064(7) . ?
Zn6 N4 2.098(10) . ?
N1 C21 1.341(13) . ?
N1 C23 1.356(14) . ?
N3 C29 1.316(15) . ?
N3 C27 1.330(16) . ?
N2 C17 1.297(14) . ?
N2 C15 1.313(15) . ?
C19 C24 1.380(14) . ?
C19 C20 1.388(14) . ?
C19 C11 1.485(13) . ?
C20 C21 1.357(14) . ?
C13 C18 1.344(15) . ?
C13 C14 1.359(16) . ?
C13 C7 1.532(12) . ?
N4 C33 1.327(18) . ?
N4 C35 1.334(18) . ?
C10 C9 1.376(13) . ?
C10 C11 1.403(13) 18_546 ?
C25 C30 1.325(15) . ?
C25 C26 1.411(17) . ?
C25 C9 1.513(13) . ?
C9 C8 1.371(14) . ?
C7 C12 1.368(13) 18_546 ?
C7 C8 1.413(13) . ?
C11 C12 1.385(13) . ?
C23 C24 1.348(15) . ?
C17 C18 1.398(14) . ?
C31 C32 1.374(19) . ?
C31 C36 1.36(2) . ?
C31 C38 1.470(17) . ?
C14 C15 1.379(17) . ?
C38 C37 1.376(18) 3_665 ?
C38 C37 1.426(18) . ?
C29 C30 1.378(17) . ?
C33 C32 1.38(2) . ?
C26 C27 1.348(19) . ?
C36 C35 1.40(2) . ?
C5C C6C 1.32(3) . ?
C5C C4C 1.395(18) . ?
C5C C8C 1.512(19) . ?
C6C C7C 1.391(19) . ?
C3C C2C 1.364(18) . ?
C3C C4C 1.37(5) . ?
C1C C2C 1.512(18) . ?
C7C C2C 1.389(17) . ?
C3B C2B 1.354(15) . ?
C3B C4B 1.395(13) . ?
C1B C2B 1.499(12) . ?
C5B C4B 1.348(16) . ?
C5B C6B 1.366(16) . ?
C5B C8B 1.515(15) . ?
C7B C2B 1.366(16) . ?
C7B C6B 1.370(18) . ?
