#------------------------------------------------------------------------------
#$Date: 2026-05-05 10:55:50 +0200 (Tue, 05 May 2026) $
#$Revision: 305777 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/57/64/1576492.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_1576492
loop_
_publ_author_name
'Koutsianos, Athanasios'
'Svensson Grape, Erik'
'Pallach, Roman'
'Keupp, Julian'
'Schmid, Rochus'
'Inge, A. Ken'
'Henke, Sebastian'
_publ_section_title
;
 Deciphering the guest-free crystal structures and thermal breathing of
 the flexible metal-organic frameworks ZIF-7 and ZIF-9.
;
_journal_issue                   14
_journal_name_full               'Chemical science'
_journal_page_first              7185
_journal_page_last               7193
_journal_paper_doi               10.1039/d5sc08614k
_journal_volume                  17
_journal_year                    2026
_chemical_formula_sum            'C42 H30 N12 Zn3'
_chemical_formula_weight         898.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2025-10-06 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                111.08(3)
_cell_angle_beta                 108.69(3)
_cell_angle_gamma                94.67(3)
_cell_formula_units_Z            2
_cell_length_a                   11.710(2)
_cell_length_b                   14.850(3)
_cell_length_c                   14.930(3)
_cell_measurement_reflns_used    24989
_cell_measurement_temperature    96(2)
_cell_measurement_theta_max      0.898
_cell_measurement_theta_min      0.056
_cell_volume                     2237.2(11)
_computing_cell_refinement
;
KABSCH, W. XDS. Acta Crystallogr. D, 2010, 66: 125-132.
;
_computing_data_collection
;
Stef Smeets, Bin Wang, Magdalena O. Cichocka, Jonas Angstrom, & Wei Wan.
(2018, April 11). Instamatic (Version 0.6).
Zenodo. http://doi.org/10.5281/zenodo.1217026
;
_computing_data_reduction
;
KABSCH, W. XDS. Acta Crystallogr. D, 2010, 66: 125-132.
;
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      96(2)
_diffrn_measured_fraction_theta_full 0.821
_diffrn_measured_fraction_theta_max 0.804
_diffrn_measurement_device_type  'JEOL JEM 2100 LaB6'
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.2117
_diffrn_reflns_av_unetI/netI     0.2116
_diffrn_reflns_Laue_measured_fraction_full 0.821
_diffrn_reflns_Laue_measured_fraction_max 0.804
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24989
_diffrn_reflns_point_group_measured_fraction_full 0.821
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_theta_full        0.863
_diffrn_reflns_theta_max         0.898
_diffrn_reflns_theta_min         0.056
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       stubby
_exptl_crystal_F_000             326
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       2056(22)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7353
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.2310
_refine_ls_R_factor_gt           0.1661
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2489P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4142
_refine_ls_wR_factor_ref         0.4710
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4124
_reflns_number_total             7353
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc08614k2.cif
_cod_data_source_block           np_ZIF-7_3DED
_cod_depositor_comments
'Adding full bibliography for 1576489--1576492.cif.'
_cod_original_cell_volume        2237.2(10)
_cod_database_code               1576492
_shelx_shelxl_version_number     2018/1
_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'
'-x, -y, -z'
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
Zn2 Zn 0.4372(3) 0.2754(3) 0.2118(2) 0.0357(9) Uani 1 1 d . . . . .
Zn1 Zn 0.7587(3) 0.6838(3) 0.4295(3) 0.0392(9) Uani 1 1 d . . . . .
Zn3 Zn 0.7980(3) -0.0077(3) 0.2383(3) 0.0376(9) Uani 1 1 d . . . . .
N12 N 0.7116(7) -0.2238(8) -0.0691(8) 0.038(2) Uani 1 1 d . . . . .
N8 N 0.6288(7) 0.0358(9) 0.1986(9) 0.048(3) Uani 1 1 d . . . . .
N5 N 0.4299(7) 0.3157(7) 0.3593(7) 0.031(2) Uani 1 1 d . . . . .
C15 C 0.3267(8) 0.3137(8) 0.3865(7) 0.035(3) Uani 1 1 d . . . . .
H15 H 0.244311 0.300166 0.338824 0.042 Uiso 1 1 calc R U . . .
N1 N 0.7326(8) 0.8056(8) 0.3921(8) 0.040(3) Uani 1 1 d . . . . .
C24 C 0.2927(10) 0.0201(9) 0.1494(9) 0.046(3) Uani 1 1 d . . . . .
H24 H 0.239168 0.064855 0.149552 0.055 Uiso 1 1 calc R U . . .
N10 N 1.0676(8) 0.2598(8) 0.4526(7) 0.039(3) Uani 1 1 d . . . . .
N7 N 0.4954(8) 0.1466(7) 0.1971(7) 0.035(2) Uani 1 1 d . . . . .
N2 N 0.7866(9) 0.9301(8) 0.3415(8) 0.042(3) Uani 1 1 d . . . . .
N3 N 0.7009(8) 0.5482(8) 0.3112(7) 0.045(2) Uani 1 1 d . U . . .
C42 C 0.8715(8) -0.1946(8) 0.0902(8) 0.039(3) Uani 1 1 d . . . . .
C38 C 0.8694(10) -0.3429(12) -0.0638(12) 0.061(4) Uani 1 1 d . . . . .
H38 H 0.835671 -0.384963 -0.135658 0.073 Uiso 1 1 calc R U . . .
C1 C 0.7791(8) 0.8311(8) 0.3271(8) 0.034(3) Uani 1 1 d . . . . .
H1 H 0.803506 0.785120 0.277425 0.041 Uiso 1 1 calc R U . . .
N11 N 0.7982(8) -0.1261(8) 0.1053(8) 0.043(3) Uani 1 1 d . . . . .
N6 N 0.3576(8) 0.3341(8) 0.4931(7) 0.037(2) Uani 1 1 d . . . . .
C9 C 0.5914(9) 0.4119(8) 0.1464(8) 0.034(3) Uani 1 1 d . . . . .
C29 C 1.0091(8) 0.1612(7) 0.4099(7) 0.030(2) Uani 1 1 d . . . . .
H29 H 1.021762 0.122541 0.449455 0.036 Uiso 1 1 calc R U . . .
C28 C 0.5095(9) -0.0175(9) 0.1763(8) 0.041(3) Uani 1 1 d . . . . .
C3 C 0.7338(11) 1.0757(11) 0.4767(10) 0.055(4) Uani 1 1 d . . . . .
H3 H 0.757804 1.126001 0.456957 0.066 Uiso 1 1 calc R U . . .
C16 C 0.4891(9) 0.3488(9) 0.5367(8) 0.038(3) Uani 1 1 d . . . . .
C2 C 0.7434(10) 0.9721(9) 0.4256(10) 0.045(3) Uani 1 1 d . . . . .
C36 C 0.7088(8) -0.1426(9) 0.0125(8) 0.040(3) Uani 1 1 d . . . . .
H36 H 0.650530 -0.102311 0.004667 0.048 Uiso 1 1 calc R U . . .
C6 C 0.6707(11) 0.9167(11) 0.5394(10) 0.056(4) Uani 1 1 d . . . . .
H6 H 0.651982 0.865915 0.560398 0.067 Uiso 1 1 calc R U . . .
C17 C 0.5752(9) 0.3716(11) 0.6416(10) 0.055(3) Uani 1 1 d . U . . .
H17 H 0.545860 0.380241 0.695904 0.066 Uiso 1 1 calc R U . . .
C8 C 0.6262(9) 0.4738(9) 0.3168(8) 0.046(2) Uani 1 1 d . U . . .
H8 H 0.618868 0.479311 0.380039 0.055 Uiso 1 1 calc R U . . .
N9 N 0.9296(8) 0.1207(8) 0.3048(8) 0.049(3) Uani 1 1 d . . . . .
C14 C 0.6843(9) 0.5123(8) 0.2015(7) 0.030(2) Uani 1 1 d . . . . .
C37 C 0.8171(9) -0.2631(9) -0.0235(9) 0.044(3) Uani 1 1 d . . . . .
C4 C 0.6861(12) 1.0957(13) 0.5575(13) 0.073(5) Uani 1 1 d . . . . .
H4 H 0.673662 1.160041 0.589532 0.088 Uiso 1 1 calc R U . . .
C41 C 0.9759(9) -0.2168(10) 0.1560(9) 0.048(3) Uani 1 1 d . . . . .
H41 H 1.010605 -0.176176 0.228186 0.058 Uiso 1 1 calc R U . . .
C22 C 0.6149(8) 0.1275(9) 0.2078(9) 0.041(3) Uani 1 1 d . . . . .
H22 H 0.681940 0.177155 0.220819 0.049 Uiso 1 1 calc R U . . .
C32 C 0.8909(10) 0.3088(9) 0.1746(8) 0.042(3) Uani 1 1 d . . . . .
H32 H 0.850738 0.316634 0.112468 0.051 Uiso 1 1 calc R U . . .
C27 C 0.4603(9) -0.1229(9) 0.1529(9) 0.047(3) Uani 1 1 d . . . . .
H27 H 0.512041 -0.168903 0.153265 0.057 Uiso 1 1 calc R U . . .
C23 C 0.4220(8) 0.0503(9) 0.1725(8) 0.037(3) Uani 1 1 d . . . . .
C10 C 0.5528(10) 0.3613(8) 0.0371(8) 0.040(3) Uani 1 1 d . . . . .
H10 H 0.492822 0.300570 0.001484 0.048 Uiso 1 1 calc R U . . .
N4 N 0.5634(8) 0.3914(8) 0.2250(7) 0.045(2) Uani 1 1 d . U . . .
C20 C 0.6672(9) 0.3394(10) 0.4714(10) 0.052(4) Uani 1 1 d . . . . .
H20 H 0.697543 0.328547 0.417400 0.062 Uiso 1 1 calc R U . . .
C7 C 0.7128(9) 0.8962(10) 0.4576(9) 0.044(3) Uani 1 1 d . . . . .
C21 C 0.5352(8) 0.3314(9) 0.4510(9) 0.042(3) Uani 1 1 d . . . . .
C19 C 0.7512(10) 0.3646(11) 0.5782(10) 0.058(3) Uani 1 1 d . U . . .
H19 H 0.837255 0.370501 0.592866 0.069 Uiso 1 1 calc R U . . .
C12 C 0.6941(11) 0.4981(9) 0.0359(9) 0.050(3) Uani 1 1 d . . . . .
H12 H 0.723961 0.526704 -0.002121 0.059 Uiso 1 1 calc R U . . .
C13 C 0.7357(11) 0.5478(11) 0.1404(10) 0.056(4) Uani 1 1 d . . . . .
H13 H 0.799118 0.606416 0.174046 0.067 Uiso 1 1 calc R U . . .
C5 C 0.6557(13) 1.0178(12) 0.5927(10) 0.062(4) Uani 1 1 d . . . . .
H5 H 0.627167 1.032775 0.648096 0.075 Uiso 1 1 calc R U . . .
C25 C 0.2479(9) -0.0847(11) 0.1255(11) 0.063(5) Uani 1 1 d . . . . .
H25 H 0.162264 -0.109061 0.106704 0.075 Uiso 1 1 calc R U . . .
C18 C 0.7076(9) 0.3809(10) 0.6616(10) 0.055(3) Uani 1 1 d . U . . .
H18 H 0.764916 0.397790 0.729868 0.065 Uiso 1 1 calc R U . . .
C26 C 0.3303(10) -0.1508(10) 0.1298(10) 0.053(4) Uani 1 1 d . . . . .
H26 H 0.296981 -0.216821 0.116555 0.064 Uiso 1 1 calc R U . . .
C39 C 0.9743(9) -0.3599(9) 0.0051(10) 0.047(3) Uani 1 1 d . . . . .
H39 H 1.011015 -0.413193 -0.020803 0.056 Uiso 1 1 calc R U . . .
C34 C 1.0308(10) 0.3862(9) 0.3648(8) 0.045(3) Uani 1 1 d . . . . .
H34 H 1.082646 0.442646 0.424849 0.054 Uiso 1 1 calc R U . . .
C35 C 1.0155(8) 0.2949(9) 0.3707(9) 0.040(3) Uani 1 1 d . . . . .
C31 C 0.8730(10) 0.2096(10) 0.1735(8) 0.045(3) Uani 1 1 d . . . . .
H31 H 0.826075 0.152414 0.112265 0.054 Uiso 1 1 calc R U . . .
C40 C 1.0250(10) -0.2937(9) 0.1171(10) 0.046(3) Uani 1 1 d . . . . .
H40 H 1.093752 -0.305847 0.162488 0.055 Uiso 1 1 calc R U . . .
C11 C 0.6048(13) 0.4019(10) -0.0213(9) 0.061(4) Uani 1 1 d . . . . .
H11 H 0.581560 0.367163 -0.093990 0.073 Uiso 1 1 calc R U . . .
C33 C 0.9696(10) 0.3980(9) 0.2692(10) 0.049(3) Uani 1 1 d . . . . .
H33 H 0.979621 0.461348 0.267306 0.059 Uiso 1 1 calc R U . . .
C30 C 0.9343(8) 0.2052(9) 0.2762(8) 0.038(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.0000 0.0000 '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'
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
N7 Zn2 N4 115.9(4) . . ?
N7 Zn2 N12 99.0(4) . 2_655 ?
N4 Zn2 N12 109.9(3) . 2_655 ?
N7 Zn2 N5 98.8(4) . . ?
N4 Zn2 N5 105.5(4) . . ?
N12 Zn2 N5 127.6(4) 2_655 . ?
N3 Zn1 N10 125.8(5) . 2_766 ?
N3 Zn1 N1 117.4(4) . . ?
N10 Zn1 N1 100.7(4) 2_766 . ?
N3 Zn1 N6 99.1(4) . 2_666 ?
N10 Zn1 N6 103.1(4) 2_766 2_666 ?
N1 Zn1 N6 109.2(4) . 2_666 ?
N9 Zn3 N2 114.1(4) . 1_545 ?
N9 Zn3 N8 104.6(4) . . ?
N2 Zn3 N8 103.0(4) 1_545 . ?
N9 Zn3 N11 119.3(4) . . ?
N2 Zn3 N11 106.0(4) 1_545 . ?
N8 Zn3 N11 108.5(4) . . ?
C36 N12 C37 105.7(8) . . ?
C36 N12 Zn2 118.3(6) . 2_655 ?
C37 N12 Zn2 135.1(9) . 2_655 ?
C22 N8 C28 105.3(9) . . ?
C22 N8 Zn3 126.0(7) . . ?
C28 N8 Zn3 127.8(7) . . ?
C15 N5 C21 106.3(8) . . ?
C15 N5 Zn2 129.0(6) . . ?
C21 N5 Zn2 123.6(7) . . ?
N5 C15 N6 112.9(8) . . ?
C1 N1 C7 105.2(9) . . ?
C1 N1 Zn1 125.5(9) . . ?
C7 N1 Zn1 124.7(7) . . ?
C23 C24 C25 115.9(10) . . ?
C29 N10 C35 105.0(8) . . ?
C29 N10 Zn1 122.4(6) . 2_766 ?
C35 N10 Zn1 126.6(6) . 2_766 ?
C22 N7 C23 102.8(8) . . ?
C22 N7 Zn2 129.4(7) . . ?
C23 N7 Zn2 127.8(7) . . ?
C1 N2 C2 103.8(8) . . ?
C1 N2 Zn3 127.8(8) . 1_565 ?
C2 N2 Zn3 125.6(7) . 1_565 ?
C8 N3 C14 104.7(9) . . ?
C8 N3 Zn1 118.5(8) . . ?
C14 N3 Zn1 133.6(6) . . ?
N11 C42 C41 135.7(12) . . ?
N11 C42 C37 106.8(8) . . ?
C41 C42 C37 117.3(11) . . ?
C37 C38 C39 119.1(14) . . ?
N2 C1 N1 114.2(11) . . ?
C36 N11 C42 109.4(11) . . ?
C36 N11 Zn3 116.9(8) . . ?
C42 N11 Zn3 133.7(7) . . ?
C15 N6 C16 106.0(8) . . ?
C15 N6 Zn1 129.3(6) . 2_666 ?
C16 N6 Zn1 123.4(6) . 2_666 ?
C10 C9 N4 134.5(9) . . ?
C10 C9 C14 118.7(8) . . ?
N4 C9 C14 106.8(8) . . ?
N10 C29 N9 116.8(7) . . ?
N8 C28 C27 132.7(10) . . ?
N8 C28 C23 108.4(9) . . ?
C27 C28 C23 118.9(8) . . ?
C4 C3 C2 116.4(10) . . ?
N6 C16 C17 132.1(10) . . ?
N6 C16 C21 107.6(7) . . ?
C17 C16 C21 120.2(9) . . ?
C7 C2 N2 108.9(11) . . ?
C7 C2 C3 122.5(11) . . ?
N2 C2 C3 128.7(9) . . ?
N11 C36 N12 113.2(9) . . ?
C7 C6 C5 119.6(10) . . ?
C16 C17 C18 118.9(11) . . ?
N4 C8 N3 116.3(9) . . ?
C29 N9 C30 103.4(9) . . ?
C29 N9 Zn3 122.7(6) . . ?
C30 N9 Zn3 130.0(6) . . ?
C13 C14 N3 135.5(10) . . ?
C13 C14 C9 118.3(10) . . ?
N3 C14 C9 106.1(7) . . ?
C38 C37 N12 134.3(12) . . ?
C38 C37 C42 120.9(10) . . ?
N12 C37 C42 104.8(11) . . ?
C3 C4 C5 121.6(14) . . ?
C40 C41 C42 121.5(12) . . ?
N8 C22 N7 117.0(8) . . ?
C31 C32 C33 122.7(8) . . ?
C26 C27 C28 116.3(10) . . ?
C24 C23 N7 130.2(10) . . ?
C24 C23 C28 123.3(10) . . ?
N7 C23 C28 106.5(7) . . ?
C9 C10 C11 120.7(10) . . ?
C8 N4 C9 106.0(8) . . ?
C8 N4 Zn2 123.3(7) . . ?
C9 N4 Zn2 130.2(8) . . ?
C21 C20 C19 117.8(11) . . ?
C6 C7 N1 131.0(9) . . ?
C6 C7 C2 121.1(12) . . ?
N1 C7 C2 107.9(10) . . ?
N5 C21 C20 132.5(10) . . ?
N5 C21 C16 106.9(8) . . ?
C20 C21 C16 120.4(9) . . ?
C18 C19 C20 122.3(10) . . ?
C13 C12 C11 123.2(10) . . ?
C12 C13 C14 120.7(12) . . ?
C6 C5 C4 118.7(12) . . ?
C26 C25 C24 121.6(9) . . ?
C19 C18 C17 120.3(9) . . ?
C25 C26 C27 123.8(11) . . ?
C38 C39 C40 119.5(12) . . ?
C35 C34 C33 122.0(10) . . ?
C34 C35 N10 134.3(10) . . ?
C34 C35 C30 119.5(8) . . ?
N10 C35 C30 106.2(8) . . ?
C32 C31 C30 114.9(11) . . ?
C41 C40 C39 121.7(9) . . ?
C10 C11 C12 118.1(11) . . ?
C34 C33 C32 118.7(9) . . ?
N9 C30 C31 129.7(10) . . ?
N9 C30 C35 108.3(7) . . ?
C31 C30 C35 122.1(9) . . ?
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
Zn2 N7 2.044(10) . ?
Zn2 N4 2.084(9) . ?
Zn2 N12 2.096(9) 2_655 ?
Zn2 N5 2.097(10) . ?
Zn1 N3 2.021(12) . ?
Zn1 N10 2.074(9) 2_766 ?
Zn1 N1 2.095(9) . ?
Zn1 N6 2.105(9) 2_666 ?
Zn3 N9 2.044(10) . ?
Zn3 N2 2.093(8) 1_545 ?
Zn3 N8 2.104(9) . ?
Zn3 N11 2.127(13) . ?
N12 C36 1.384(17) . ?
N12 C37 1.481(13) . ?
N8 C22 1.348(16) . ?
N8 C28 1.421(12) . ?
N5 C15 1.394(13) . ?
N5 C21 1.446(11) . ?
C15 N6 1.421(12) . ?
N1 C1 1.396(13) . ?
N1 C7 1.439(18) . ?
C24 C23 1.435(14) . ?
C24 C25 1.473(17) . ?
N10 C29 1.379(14) . ?
N10 C35 1.474(11) . ?
N7 C22 1.420(13) . ?
N7 C23 1.461(13) . ?
N2 C1 1.398(15) . ?
N2 C2 1.454(17) . ?
N3 C8 1.397(12) . ?
N3 C14 1.468(14) . ?
C42 N11 1.387(17) . ?
C42 C41 1.448(11) . ?
C42 C37 1.510(17) . ?
C38 C37 1.41(2) . ?
C38 C39 1.435(14) . ?
N11 C36 1.364(12) . ?
N6 C16 1.430(13) . ?
C9 C10 1.422(15) . ?
C9 N4 1.438(12) . ?
C9 C14 1.537(13) . ?
C29 N9 1.409(13) . ?
C28 C27 1.495(15) . ?
C28 C23 1.497(16) . ?
C3 C4 1.43(2) . ?
C3 C2 1.48(2) . ?
C16 C17 1.461(13) . ?
C16 C21 1.492(16) . ?
C2 C7 1.435(13) . ?
C6 C7 1.403(18) . ?
C6 C5 1.48(2) . ?
C17 C18 1.466(16) . ?
C8 N4 1.384(16) . ?
N9 C30 1.466(12) . ?
C14 C13 1.456(13) . ?
C4 C5 1.493(16) . ?
C41 C40 1.348(18) . ?
C32 C31 1.464(16) . ?
C32 C33 1.490(17) . ?
C27 C26 1.437(15) . ?
C10 C11 1.467(15) . ?
C20 C21 1.462(14) . ?
C20 C19 1.467(14) . ?
C19 C18 1.443(18) . ?
C12 C13 1.357(18) . ?
C12 C11 1.473(17) . ?
C25 C26 1.44(2) . ?
C39 C40 1.483(18) . ?
C34 C35 1.392(14) . ?
C34 C33 1.457(13) . ?
C35 C30 1.500(16) . ?
C31 C30 1.498(12) . ?
