#------------------------------------------------------------------------------
#$Date: 2021-12-06 12:37:01 +0200 (Mon, 06 Dec 2021) $
#$Revision: 271131 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/55/1565560.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_1565560
loop_
_publ_author_name
'Zhu, Liwei'
'Liu, Ning'
'Jiang, Xiaohui'
'Yu, Liangmin'
'Li, Xia'
_publ_section_title
;
 Four novel 3D RE-MOFs based on maleic hydrazide: Syntheses, structural
 diversity, efficient electromagnetic wave absorption and antibacterial
 activity properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119291
_journal_paper_doi               10.1016/j.ica.2019.119291
_journal_volume                  501
_journal_year                    2020
_chemical_formula_moiety         'C24 H18 Er2 N12 O12'
_chemical_formula_sum            'C24 H18 Er2 N12 O12'
_chemical_formula_weight         1001.02
_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   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                100.210(4)
_cell_angle_beta                 104.428(4)
_cell_angle_gamma                106.832(5)
_cell_formula_units_Z            2
_cell_length_a                   10.366(2)
_cell_length_b                   11.333(2)
_cell_length_c                   16.169(3)
_cell_measurement_reflns_used    3598
_cell_measurement_temperature    220
_cell_measurement_theta_max      26.91
_cell_measurement_theta_min      2.65
_cell_volume                     1695.9(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      220.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_number            5945
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.350
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.990
_exptl_absorpt_correction_T_max  0.046217
_exptl_absorpt_correction_T_min  0.018693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 24218 reflections, Rint = 0.0697
 (10056 with I > 3sig(I), Rint = 0.0607)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details          TITL
_refine_diff_density_max         1.280
_refine_diff_density_min         -1.551
_refine_diff_density_rms         0.273
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5945
_refine_ls_number_restraints     393
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0548
_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)+(0.1006P)²+6.1011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1608
_refine_ls_wR_factor_ref         0.1721
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4631
_reflns_number_total             5945
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            complex2.cif
_cod_data_source_block           mo_20181113-b_0m_4_sq_s
_cod_original_cell_volume        1695.9(6)
_cod_database_code               1565560
_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_max   0.586
_shelx_estimated_absorpt_t_min   0.368
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 N7(H7), N4(H4), N10(H10), N5(H5), N1(H1), N11(H11), C7(H7A), C10(H10A),
 C15(H15), C23(H23), C14(H14), C19(H19), C18(H18), C2(H2), C22(H22), C11(H11A),
 C3(H3), C6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Er1 Er 0.74175(5) 0.45935(4) 0.74078(3) 0.02333(17) Uani 1 1 d . U . . .
Er2 Er 0.99007(5) 0.21814(4) 0.24036(3) 0.02398(18) Uani 1 1 d . U . . .
O9 O 1.0398(8) 0.3842(7) 0.1745(4) 0.0290(16) Uani 1 1 d . U . . .
O11 O 0.8481(8) -0.1735(8) -0.1739(5) 0.0346(18) Uani 1 1 d . U . . .
O3 O 0.5959(8) 0.3450(8) 0.5986(5) 0.0371(18) Uani 1 1 d . U . . .
O12 O 0.7461(8) 0.4778(8) -0.1109(5) 0.0348(18) Uani 1 1 d . U . . .
O1 O 0.5527(9) 0.4997(9) 0.7415(5) 0.043(2) Uani 1 1 d . U . . .
O6 O 0.9034(8) 0.4062(8) 0.6789(5) 0.0329(17) Uani 1 1 d . U . . .
O4 O 0.2061(8) 0.3755(7) 0.3258(4) 0.0286(16) Uani 1 1 d . U . . .
O7 O 0.9222(9) -0.0948(8) 0.6760(5) 0.0408(19) Uani 1 1 d . U . . .
N7 N 0.4024(9) 0.3966(9) 0.5403(6) 0.031(2) Uani 1 1 d . U . . .
H7 H 0.4031 0.4275 0.5937 0.037 Uiso 1 1 calc R . . . .
O2 O 0.2241(9) 0.7551(9) 0.8213(6) 0.045(2) Uani 1 1 d . U . . .
O10 O 0.8536(9) 0.0315(8) 0.1472(5) 0.0404(19) Uani 1 1 d . U . . .
O8 O 0.9329(10) 0.2650(9) 0.3573(5) 0.047(2) Uani 1 1 d . U . . .
N4 N 0.9102(12) 0.0739(10) 0.7711(6) 0.044(3) Uani 1 1 d . U . . .
H4 H 0.9760 0.0648 0.8122 0.052 Uiso 1 1 calc R . . . .
O5 O 0.7026(10) 0.2639(8) 0.7526(6) 0.046(2) Uani 1 1 d . U . . .
N10 N 0.8471(10) 0.3531(10) -0.0438(6) 0.034(2) Uani 1 1 d . U . . .
H10 H 0.8217 0.2991 -0.0954 0.041 Uiso 1 1 calc R . . . .
N5 N 0.8567(10) 0.4070(9) 0.5366(6) 0.030(2) Uani 1 1 d . U . . .
H5 H 0.8084 0.4564 0.5459 0.037 Uiso 1 1 calc R . . . .
N1 N 0.2838(11) 0.6213(10) 0.7285(7) 0.039(2) Uani 1 1 d . U . . .
H1 H 0.2079 0.6143 0.6871 0.047 Uiso 1 1 calc R . . . .
C13 C 0.9198(11) 0.3728(10) 0.6084(7) 0.027(2) Uani 1 1 d . U . . .
N9 N 0.9283(9) 0.3272(9) 0.0268(6) 0.0302(19) Uani 1 1 d . U . . .
N6 N 0.8598(10) 0.3735(10) 0.4520(6) 0.036(2) Uani 1 1 d . U . . .
C1 C 0.3034(12) 0.6901(11) 0.8051(8) 0.034(2) Uani 1 1 d . U . . .
N8 N 0.3028(10) 0.4103(9) 0.4719(6) 0.0305(19) Uani 1 1 d . U . . .
N2 N 0.3660(11) 0.5576(10) 0.7032(6) 0.040(2) Uani 1 1 d . U . . .
C20 C 0.8304(11) -0.1357(11) -0.1037(7) 0.032(2) Uani 1 1 d . U . . .
N11 N 0.8906(10) -0.1630(9) -0.0300(6) 0.034(2) Uani 1 1 d . U . . .
H11 H 0.9292 -0.2213 -0.0365 0.040 Uiso 1 1 calc R . . . .
C8 C 0.8709(12) -0.0074(11) 0.6889(7) 0.033(2) Uani 1 1 d . U . . .
C7 C 0.7723(13) 0.0161(11) 0.6250(8) 0.037(3) Uani 1 1 d . U . . .
H7A H 0.7432 -0.0319 0.5656 0.045 Uiso 1 1 calc R . . . .
C5 C 0.7556(13) 0.1781(11) 0.7292(8) 0.037(2) Uani 1 1 d . U . . .
C10 C 0.4818(12) 0.2796(11) 0.4448(7) 0.035(3) Uani 1 1 d . U . . .
H10A H 0.5411 0.2332 0.4353 0.042 Uiso 1 1 calc R . . . .
N3 N 0.8579(12) 0.1704(10) 0.7978(6) 0.041(2) Uani 1 1 d . U . . .
C17 C 0.8328(11) -0.0294(11) 0.0654(7) 0.031(2) Uani 1 1 d . U . . .
C15 C 1.0051(13) 0.2565(13) 0.5085(8) 0.038(3) Uani 1 1 d . U . . .
H15 H 1.0578 0.2043 0.4967 0.046 Uiso 1 1 calc R . . . .
C12 C 0.2937(11) 0.3570(10) 0.3913(7) 0.028(2) Uani 1 1 d . U . . .
C23 C 0.8265(13) 0.5253(12) 0.0460(7) 0.036(3) Uani 1 1 d . U . . .
H23 H 0.7901 0.5921 0.0526 0.044 Uiso 1 1 calc R . . . .
C21 C 0.9557(11) 0.4010(10) 0.1065(7) 0.027(2) Uani 1 1 d . U . . .
C16 C 0.9306(13) 0.2970(11) 0.4376(7) 0.034(2) Uani 1 1 d . U . . .
C24 C 0.8035(12) 0.4515(12) -0.0413(7) 0.033(2) Uani 1 1 d . U . . .
C14 C 1.0005(12) 0.2924(11) 0.5922(7) 0.034(2) Uani 1 1 d . U . . .
H14 H 1.0489 0.2653 0.6382 0.041 Uiso 1 1 calc R . . . .
N12 N 0.8987(11) -0.1082(10) 0.0572(6) 0.040(2) Uani 1 1 d . U . . .
C19 C 0.7513(11) -0.0519(11) -0.0906(8) 0.034(2) Uani 1 1 d . U . . .
H19 H 0.6994 -0.0327 -0.1397 0.040 Uiso 1 1 calc R . . . .
C18 C 0.7511(12) -0.0014(12) -0.0096(7) 0.036(2) Uani 1 1 d . U . . .
H18 H 0.6981 0.0519 -0.0016 0.043 Uiso 1 1 calc R . . . .
C9 C 0.4978(11) 0.3411(10) 0.5333(7) 0.028(2) Uani 1 1 d . U . . .
C4 C 0.4710(12) 0.5604(12) 0.7618(8) 0.035(2) Uani 1 1 d . U . . .
C2 C 0.4201(13) 0.6924(13) 0.8737(9) 0.043(3) Uani 1 1 d . U . . .
H2 H 0.4381 0.7374 0.9325 0.052 Uiso 1 1 calc R . . . .
C22 C 0.8978(12) 0.5021(11) 0.1179(8) 0.035(2) Uani 1 1 d . U . . .
H22 H 0.9103 0.5502 0.1749 0.042 Uiso 1 1 calc R . . . .
C11 C 0.3837(12) 0.2856(11) 0.3732(8) 0.033(2) Uani 1 1 d . U . . .
H11A H 0.3750 0.2455 0.3149 0.039 Uiso 1 1 calc R . . . .
C3 C 0.5054(13) 0.6295(13) 0.8538(8) 0.038(3) Uani 1 1 d . U . . .
H3 H 0.5844 0.6302 0.8980 0.046 Uiso 1 1 calc R . . . .
C6 C 0.7172(14) 0.1075(12) 0.6467(8) 0.042(3) Uani 1 1 d . U . . .
H6 H 0.6498 0.1211 0.6020 0.051 Uiso 1 1 calc R . . . .
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'
Er Er -0.2586 4.9576 '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
O9 Er1 Er2 34.85(17) 2_766 2_766
O9 Er1 O12 74.9(3) 2_766 1_556
O3 Er1 Er2 115.1(2) . 2_766
O3 Er1 O9 144.9(3) . 2_766
O3 Er1 O12 140.2(3) . 1_556
O3 Er1 O6 79.0(3) . .
O3 Er1 O4 82.8(3) . 2_666
O12 Er1 Er2 101.7(2) 1_556 2_766
O1 Er1 Er2 103.9(3) . 2_766
O1 Er1 O9 118.2(3) . 2_766
O1 Er1 O3 79.8(3) . .
O1 Er1 O12 77.1(3) . 1_556
O1 Er1 O6 156.4(3) . .
O1 Er1 O4 86.2(3) . 2_666
O1 Er1 O5 106.6(3) . .
O6 Er1 Er2 76.2(2) . 2_766
O6 Er1 O9 75.6(3) . 2_766
O6 Er1 O12 126.3(2) . 1_556
O4 Er1 Er2 34.85(17) 2_666 2_766
O4 Er1 O9 69.7(2) 2_666 2_766
O4 Er1 O12 127.0(3) 2_666 1_556
O4 Er1 O6 81.0(3) 2_666 .
O5 Er1 Er2 148.1(2) . 2_766
O5 Er1 O9 118.4(3) . 2_766
O5 Er1 O3 79.7(3) . .
O5 Er1 O12 76.5(3) . 1_556
O5 Er1 O6 79.6(3) . .
O5 Er1 O4 155.9(3) . 2_666
O9 Er2 Er1 35.06(17) . 2_766
O9 Er2 O11 78.6(3) . 2_755
O9 Er2 O4 69.9(2) . 1_655
O9 Er2 O7 147.4(3) . 2_756
O9 Er2 O2 72.9(3) . 2_666
O11 Er2 Er1 73.9(2) 2_755 2_766
O4 Er2 Er1 34.83(17) 1_655 2_766
O4 Er2 O11 75.8(3) 1_655 2_755
O4 Er2 O7 82.6(3) 1_655 2_756
O4 Er2 O2 127.7(3) 1_655 2_666
O7 Er2 Er1 115.5(2) 2_756 2_766
O7 Er2 O11 78.0(3) 2_756 2_755
O7 Er2 O2 139.6(3) 2_756 2_666
O2 Er2 Er1 101.6(2) 2_666 2_766
O2 Er2 O11 130.1(3) 2_666 2_755
O10 Er2 Er1 143.1(2) . 2_766
O10 Er2 O9 114.4(3) . .
O10 Er2 O11 80.4(3) . 2_755
O10 Er2 O4 154.6(3) . 1_655
O10 Er2 O7 83.6(3) . 2_756
O10 Er2 O2 75.4(3) . 2_666
O8 Er2 Er1 100.2(3) . 2_766
O8 Er2 O9 113.9(3) . .
O8 Er2 O11 149.9(3) . 2_755
O8 Er2 O4 82.9(3) . 1_655
O8 Er2 O7 78.3(3) . 2_756
O8 Er2 O2 79.9(3) . 2_666
O8 Er2 O10 114.9(3) . .
Er2 O9 Er1 110.1(3) . 2_766
C21 O9 Er1 121.9(7) . 2_766
C21 O9 Er2 127.5(7) . .
C20 O11 Er2 144.9(7) . 2_755
C9 O3 Er1 145.3(7) . .
C24 O12 Er1 142.0(7) . 1_554
C4 O1 Er1 159.9(9) . .
C13 O6 Er1 141.8(7) . .
Er1 O4 Er2 110.3(3) 2_666 1_455
C12 O4 Er1 126.4(7) . 2_666
C12 O4 Er2 122.0(6) . 1_455
C8 O7 Er2 136.1(7) . 2_756
C9 N7 N8 126.9(9) . .
C1 O2 Er2 142.5(8) . 2_666
C17 O10 Er2 137.3(8) . .
C16 O8 Er2 165.9(8) . .
C8 N4 N3 128.2(9) . .
C5 O5 Er1 132.7(8) . .
C24 N10 N9 126.5(10) . .
C13 N5 N6 128.2(9) . .
C1 N1 N2 128.4(10) . .
O6 C13 N5 120.8(10) . .
O6 C13 C14 124.0(10) . .
N5 C13 C14 115.2(9) . .
C21 N9 N10 117.4(9) . .
C16 N6 N5 116.0(9) . .
O2 C1 C2 120.7(11) . .
N1 C1 O2 123.7(11) . .
N1 C1 C2 115.6(11) . .
C12 N8 N7 117.4(9) . .
C4 N2 N1 117.2(10) . .
O11 C20 N11 122.1(10) . .
O11 C20 C19 124.0(10) . .
N11 C20 C19 113.8(10) . .
C20 N11 N12 127.3(9) . .
O7 C8 N4 121.0(10) . .
O7 C8 C7 125.5(11) . .
N4 C8 C7 113.6(10) . .
C6 C7 C8 120.9(11) . .
O5 C5 N3 113.2(11) . .
O5 C5 C6 123.3(11) . .
C6 C5 N3 123.5(11) . .
C11 C10 C9 122.5(11) . .
C5 N3 N4 111.9(9) . .
O10 C17 C18 122.0(10) . .
N12 C17 O10 115.4(10) . .
N12 C17 C18 122.4(10) . .
C14 C15 C16 121.1(11) . .
O4 C12 C11 119.6(10) . .
N8 C12 O4 118.2(10) . .
N8 C12 C11 122.0(10) . .
C22 C23 C24 121.8(11) . .
O9 C21 N9 119.0(10) . .
O9 C21 C22 120.4(10) . .
N9 C21 C22 120.5(9) . .
O8 C16 N6 115.9(10) . .
O8 C16 C15 122.8(10) . .
N6 C16 C15 121.3(10) . .
O12 C24 N10 122.2(10) . .
O12 C24 C23 123.2(11) . .
N10 C24 C23 114.7(10) . .
C15 C14 C13 118.2(10) . .
C17 N12 N11 115.9(9) . .
C18 C19 C20 120.8(11) . .
C19 C18 C17 119.3(11) . .
O3 C9 N7 123.4(10) . .
O3 C9 C10 122.3(10) . .
N7 C9 C10 114.3(9) . .
O1 C4 C3 118.5(10) . .
N2 C4 O1 119.9(11) . .
N2 C4 C3 121.6(11) . .
C3 C2 C1 119.3(12) . .
C23 C22 C21 118.3(11) . .
C10 C11 C12 116.7(10) . .
C2 C3 C4 117.8(11) . .
C5 C6 C7 121.7(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 Er2 3.8051(9) 2_766
Er1 O9 2.327(7) 2_766
Er1 O3 2.308(8) .
Er1 O12 2.358(7) 1_556
Er1 O1 2.139(8) .
Er1 O6 2.319(7) .
Er1 O4 2.318(7) 2_666
Er1 O5 2.185(8) .
Er2 Er1 3.8051(9) 2_766
Er2 O9 2.315(7) .
Er2 O11 2.328(8) 2_755
Er2 O4 2.318(7) 1_655
Er2 O7 2.324(7) 2_756
Er2 O2 2.325(8) 2_666
Er2 O10 2.196(8) .
Er2 O8 2.143(8) .
O9 Er1 2.327(7) 2_766
O9 C21 1.304(12) .
O11 Er2 2.328(8) 2_755
O11 C20 1.218(13) .
O3 C9 1.254(12) .
O12 Er1 2.358(7) 1_554
O12 C24 1.264(12) .
O1 C4 1.302(14) .
O6 C13 1.204(12) .
O4 Er1 2.318(7) 2_666
O4 Er2 2.318(7) 1_455
O4 C12 1.304(12) .
O7 Er2 2.324(7) 2_756
O7 C8 1.263(13) .
N7 N8 1.377(11) .
N7 C9 1.333(14) .
O2 Er2 2.325(8) 2_666
O2 C1 1.295(13) .
O10 C17 1.310(12) .
O8 C16 1.293(13) .
N4 C8 1.364(14) .
N4 N3 1.403(14) .
O5 C5 1.293(14) .
N10 N9 1.371(13) .
N10 C24 1.317(15) .
N5 C13 1.361(13) .
N5 N6 1.365(12) .
N1 C1 1.275(15) .
N1 N2 1.356(13) .
C13 C14 1.438(15) .
N9 C21 1.319(14) .
N6 C16 1.314(15) .
C1 C2 1.413(16) .
N8 C12 1.303(14) .
N2 C4 1.241(14) .
C20 N11 1.334(14) .
C20 C19 1.444(15) .
N11 N12 1.407(12) .
C8 C7 1.384(15) .
C7 C6 1.356(17) .
C5 N3 1.365(14) .
C5 C6 1.322(17) .
C10 C9 1.422(15) .
C10 C11 1.364(14) .
C17 N12 1.279(14) .
C17 C18 1.439(15) .
C15 C16 1.439(16) .
C15 C14 1.358(16) .
C12 C11 1.450(16) .
C23 C24 1.430(15) .
C23 C22 1.327(15) .
C21 C22 1.444(15) .
C19 C18 1.335(16) .
C4 C3 1.454(16) .
C2 C3 1.349(17) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.007 -0.007 0.493 427 167 ' '
