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#$Date: 2022-09-03 02:03:18 +0300 (Sat, 03 Sep 2022) $
#$Revision: 277607 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/11/7711126.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_7711126
loop_
_publ_author_name
'Youssef, Heba'
'Schäfer, Thomas C.'
'Becker, Jonathan'
'Sedykh, Alexander E.'
'Basso, Leonardo'
'Pietzonka, Clemens'
'Taydakov, Ilya V.'
'Kraus, Florian'
'Müller-Buschbaum, Klaus'
_publ_section_title
;
 3D-Frameworks and 2D-Networks of Lanthanide Coordination Polymers with
 3-Pyridylpyrazole: Photophysical and Magnetic Properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01999J
_journal_year                    2022
_chemical_formula_sum            'C38 H37 Cl6 N9 Tb2'
_chemical_formula_weight         1150.30
_chemical_name_systematic        4
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-29 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.408(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.2652(13)
_cell_length_b                   14.6692(15)
_cell_length_c                   12.4858(13)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.94
_cell_measurement_theta_min      2.20
_cell_volume                     2143.6(4)
_computing_cell_refinement       'SAINT 8.38A (Bruker-AXS, 2018)'
_computing_data_collection       'APEX3 v2018.7.2 (Bruker-AXS, 2018)'
_computing_data_reduction        'SAINT 8.38A (Bruker-AXS, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker Smart APEX2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            80347
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.125
_diffrn_reflns_theta_min         2.042
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_exptl_absorpt_coefficient_mu    3.686
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.5886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1120
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.064
_refine_diff_density_max         1.052
_refine_diff_density_min         -1.748
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         7143
_refine_ls_number_restraints     616
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0278P)²+0.5337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0641
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5493
_reflns_number_total             7143
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01999j2.cif
_cod_data_source_block           2D_Tb23-PyPzH3Cl32Tol
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7711126
_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. 
;
_shelx_estimated_absorpt_t_min   0.617
_shelx_estimated_absorpt_t_max   0.798
_exptl_absorpt_special_details
;
Semi-empirical absorption corrections were performed by utilizing
the redundancy of the data to analyse equivalent intensities in
terms of a multipolar spherical harmonic expansion and
compensating for it.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Tb1 Tb 0.53311(2) 0.35645(2) 0.53936(2) 0.01131(4) Uani 1 1 d . . . . .
Cl2 Cl 0.46154(8) 0.51168(5) 0.61350(7) 0.0335(2) Uani 1 1 d . . . . .
Cl3 Cl 0.33197(5) 0.29567(5) 0.43091(6) 0.01860(13) Uani 1 1 d . . . . .
Cl1 Cl 0.75246(6) 0.36949(5) 0.64177(6) 0.02430(16) Uani 1 1 d . . . . .
N5 N 0.71263(19) 0.27870(16) 0.4029(2) 0.0165(5) Uani 1 1 d D U . . .
H5A H 0.758(2) 0.307(2) 0.459(2) 0.020 Uiso 1 1 d D U . . .
N4 N 0.98841(19) 0.18093(15) 0.21944(19) 0.0144(4) Uani 1 1 d . U . . .
N6 N 0.59922(19) 0.28346(15) 0.3878(2) 0.0166(5) Uani 1 1 d . U . . .
C16 C 0.5515(2) 0.24040(19) 0.2916(2) 0.0188(6) Uani 1 1 d . U . . .
H16 H 0.471570 0.232778 0.258663 0.023 Uiso 1 1 calc R U . . .
C14 C 0.7382(2) 0.23375(18) 0.3197(2) 0.0154(5) Uani 1 1 d . U . . .
C13 C 0.8822(2) 0.19592(18) 0.2235(2) 0.0155(5) Uani 1 1 d . U . . .
H13 H 0.821004 0.190719 0.155860 0.019 Uiso 1 1 calc R U . . .
C15 C 0.6347(2) 0.2077(2) 0.2451(2) 0.0199(6) Uani 1 1 d . U . . .
H15 H 0.622711 0.174763 0.177009 0.024 Uiso 1 1 calc R U . . .
C11 C 0.9470(2) 0.2267(2) 0.4198(3) 0.0235(6) Uani 1 1 d . U . . .
H11 H 0.933185 0.242437 0.488388 0.028 Uiso 1 1 calc R U . . .
C9 C 1.0733(2) 0.1880(2) 0.3152(2) 0.0209(6) Uani 1 1 d . U . . .
H9 H 1.149070 0.176435 0.313921 0.025 Uiso 1 1 calc R U . . .
C12 C 0.8566(2) 0.21862(19) 0.3209(2) 0.0161(5) Uani 1 1 d . U . . .
C10 C 1.0562(3) 0.2114(2) 0.4161(3) 0.0269(7) Uani 1 1 d . U . . .
H10 H 1.119309 0.216927 0.482063 0.032 Uiso 1 1 calc R U . . .
N3 N 0.4264(14) -0.1840(10) 0.4150(13) 0.0215(8) Uani 0.5 1 d D U P A -1
N2 N 0.5007(10) -0.1311(6) 0.4859(10) 0.0215(8) Uani 0.5 1 d D U P A -1
H2A H 0.544(5) -0.168(4) 0.535(4) 0.026 Uiso 0.5 1 d D U P B -1
C8 C 0.3512(8) -0.1350(5) 0.3482(9) 0.0252(19) Uani 0.5 1 d D U P A -1
H8 H 0.289381 -0.156515 0.287699 0.030 Uiso 0.5 1 calc R U P A -1
C7 C 0.3745(6) -0.0440(4) 0.3787(5) 0.0271(12) Uani 0.5 1 d D U P A -1
H7 H 0.331746 0.007954 0.344708 0.032 Uiso 0.5 1 calc R U P A -1
C6 C 0.4733(10) -0.0453(6) 0.4694(10) 0.0271(12) Uani 0.5 1 d D U P A -1
N1 N 0.5734(11) 0.1915(8) 0.5795(11) 0.0127(14) Uani 0.5 1 d D U P A -1
C1 C 0.5120(11) 0.1188(7) 0.5177(12) 0.0215(8) Uani 0.5 1 d D U P A -1
H1 H 0.446162 0.132773 0.456957 0.026 Uiso 0.5 1 calc R U P A -1
C2 C 0.5402(9) 0.0284(5) 0.5388(9) 0.0215(8) Uani 0.5 1 d D U P A -1
C3 C 0.6345(6) 0.0056(4) 0.6311(5) 0.0215(8) Uani 0.5 1 d D U P A -1
H3 H 0.653743 -0.056367 0.649170 0.026 Uiso 0.5 1 calc R U P A -1
C4 C 0.6980(6) 0.0742(4) 0.6944(5) 0.0357(17) Uani 0.5 1 d D U P A -1
H4 H 0.761687 0.060516 0.757472 0.043 Uiso 0.5 1 calc R U P A -1
C5 C 0.6680(9) 0.1632(5) 0.6650(8) 0.0232(18) Uani 0.5 1 d D U P A -1
H5 H 0.716507 0.209338 0.707197 0.028 Uiso 0.5 1 calc R U P A -1
C24 C 1.2137(11) 0.0079(9) 0.5679(11) 0.094(4) Uani 0.5 1 d D U P C -1
H24A H 1.241907 0.057930 0.531403 0.141 Uiso 0.5 1 calc R U P C -1
H24B H 1.240675 -0.050339 0.546739 0.141 Uiso 0.5 1 calc R U P C -1
H24C H 1.242262 0.015360 0.649518 0.141 Uiso 0.5 1 calc R U P C -1
C25 C 1.0904(9) 0.0089(6) 0.5324(8) 0.053(2) Uani 0.5 1 d D U P C -1
C30 C 1.0353(9) 0.0380(8) 0.6053(8) 0.048(2) Uani 0.5 1 d D U P C -1
H30 H 1.079816 0.055504 0.678582 0.058 Uiso 0.5 1 calc R U P C -1
C29 C 0.9184(8) 0.0434(7) 0.5786(8) 0.056(2) Uani 0.5 1 d D U P C -1
H29 H 0.882653 0.064515 0.631692 0.067 Uiso 0.5 1 calc R U P C -1
C28 C 0.8551(10) 0.0173(8) 0.4729(8) 0.058(2) Uani 0.5 1 d D U P C -1
H28 H 0.774190 0.021482 0.452169 0.069 Uiso 0.5 1 calc R U P C -1
C27 C 0.9061(9) -0.0147(7) 0.3962(9) 0.056(2) Uani 0.5 1 d D U P C -1
H27 H 0.860984 -0.033522 0.323637 0.067 Uiso 0.5 1 calc R U P C -1
C26 C 1.0236(9) -0.0191(8) 0.4259(8) 0.058(3) Uani 0.5 1 d D U P C -1
H26 H 1.059691 -0.041262 0.373515 0.069 Uiso 0.5 1 calc R U P C -1
C17 C 0.9338(12) 0.4479(7) 0.2801(11) 0.098(4) Uani 0.5 1 d D U P D -1
H17A H 0.976820 0.393325 0.272437 0.147 Uiso 0.5 1 calc R U P D -1
H17B H 0.947761 0.496353 0.231735 0.147 Uiso 0.5 1 calc R U P D -1
H17C H 0.851974 0.433664 0.257825 0.147 Uiso 0.5 1 calc R U P D -1
C18 C 0.9724(18) 0.4800(9) 0.4026(17) 0.064(4) Uani 0.5 1 d D U P D -1
C19 C 0.8909(18) 0.5087(12) 0.4528(16) 0.052(3) Uani 0.5 1 d D U P D -1
H19 H 0.812058 0.507803 0.411413 0.063 Uiso 0.5 1 calc R U P D -1
C20 C 0.9249(19) 0.5383(14) 0.5623(17) 0.054(3) Uani 0.5 1 d D U P D -1
H20 H 0.869049 0.558455 0.595837 0.065 Uiso 0.5 1 calc R U P D -1
C21 C 1.0372(18) 0.5391(12) 0.6235(18) 0.066(4) Uani 0.5 1 d D U P D -1
H21 H 1.059551 0.559476 0.699205 0.079 Uiso 0.5 1 calc R U P D -1
C22 C 1.118(2) 0.5100(14) 0.5748(19) 0.074(5) Uani 0.5 1 d D U P D -1
H22 H 1.197124 0.511464 0.616495 0.089 Uiso 0.5 1 calc R U P D -1
C23 C 1.0857(18) 0.4793(14) 0.4668(19) 0.075(5) Uani 0.5 1 d D U P D -1
H23 H 1.141851 0.456861 0.435104 0.090 Uiso 0.5 1 calc R U P D -1
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'
Cl Cl 0.1484 0.1585 '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'
Tb Tb -0.1723 4.1537 '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 Tb1 N6 69.4(3) . . ?
N1 Tb1 N4 72.1(3) . 4_566 ?
N6 Tb1 N4 141.50(7) . 4_566 ?
N1 Tb1 Cl3 82.6(3) . . ?
N6 Tb1 Cl3 86.04(6) . . ?
N4 Tb1 Cl3 87.95(5) 4_566 . ?
N1 Tb1 Cl1 81.9(3) . . ?
N6 Tb1 Cl1 83.28(6) . . ?
N4 Tb1 Cl1 92.64(5) 4_566 . ?
Cl3 Tb1 Cl1 163.55(2) . . ?
N1 Tb1 Cl2 144.6(3) . . ?
N6 Tb1 Cl2 146.00(5) . . ?
N4 Tb1 Cl2 72.48(5) 4_566 . ?
Cl3 Tb1 Cl2 96.48(3) . . ?
Cl1 Tb1 Cl2 99.37(3) . . ?
N1 Tb1 Cl2 141.6(3) . 3_666 ?
N6 Tb1 Cl2 72.22(5) . 3_666 ?
N4 Tb1 Cl2 146.27(5) 4_566 3_666 ?
Cl3 Tb1 Cl2 95.54(3) . 3_666 ?
Cl1 Tb1 Cl2 93.07(3) . 3_666 ?
Cl2 Tb1 Cl2 73.78(3) . 3_666 ?
Tb1 Cl2 Tb1 106.22(3) . 3_666 ?
C14 N5 N6 112.8(2) . . ?
C14 N5 H5A 129(2) . . ?
N6 N5 H5A 118(2) . . ?
C9 N4 C13 117.5(2) . . ?
C9 N4 Tb1 119.70(18) . 4_665 ?
C13 N4 Tb1 122.82(17) . 4_665 ?
C16 N6 N5 105.0(2) . . ?
C16 N6 Tb1 136.94(19) . . ?
N5 N6 Tb1 117.98(17) . . ?
N6 C16 C15 111.1(3) . . ?
N6 C16 H16 124.5 . . ?
C15 C16 H16 124.5 . . ?
N5 C14 C15 106.1(2) . . ?
N5 C14 C12 121.8(2) . . ?
C15 C14 C12 132.2(3) . . ?
N4 C13 C12 123.5(2) . . ?
N4 C13 H13 118.2 . . ?
C12 C13 H13 118.2 . . ?
C14 C15 C16 105.1(2) . . ?
C14 C15 H15 127.4 . . ?
C16 C15 H15 127.4 . . ?
C10 C11 C12 118.8(3) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
N4 C9 C10 123.2(3) . . ?
N4 C9 H9 118.4 . . ?
C10 C9 H9 118.4 . . ?
C13 C12 C11 117.9(2) . . ?
C13 C12 C14 120.8(2) . . ?
C11 C12 C14 121.2(2) . . ?
C11 C10 C9 119.2(3) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C8 N3 N2 109.3(11) . . ?
C6 N2 N3 111.7(8) . . ?
C6 N2 H2A 142(5) . . ?
N3 N2 H2A 105(5) . . ?
N3 C8 C7 108.3(8) . . ?
N3 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
C6 C7 C8 105.5(7) . . ?
C6 C7 H7 127.3 . . ?
C8 C7 H7 127.3 . . ?
N2 C6 C7 105.2(7) . . ?
N2 C6 C2 123.0(6) . . ?
C7 C6 C2 131.8(6) . . ?
C5 N1 C1 112.7(10) . . ?
C5 N1 Tb1 121.1(7) . . ?
C1 N1 Tb1 126.1(8) . . ?
C2 C1 N1 124.5(9) . . ?
C2 C1 H1 117.7 . . ?
N1 C1 H1 117.7 . . ?
C1 C2 C3 118.9(7) . . ?
C1 C2 C6 122.1(6) . . ?
C3 C2 C6 119.0(5) . . ?
C4 C3 C2 119.0(6) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 118.8(6) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 N1 125.9(7) . . ?
C4 C5 H5 117.1 . . ?
N1 C5 H5 117.1 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 117.7(8) . . ?
C30 C25 C24 119.0(10) . . ?
C26 C25 C24 123.4(10) . . ?
C25 C30 C29 123.3(9) . . ?
C25 C30 H30 118.3 . . ?
C29 C30 H30 118.3 . . ?
C28 C29 C30 117.8(9) . . ?
C28 C29 H29 121.1 . . ?
C30 C29 H29 121.1 . . ?
C29 C28 C27 121.5(10) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C27 C26 119.0(9) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C26 C25 120.7(9) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 118.3(10) . . ?
C23 C18 C17 122.2(11) . . ?
C19 C18 C17 119.4(11) . . ?
C20 C19 C18 119.8(10) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 121.1(11) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 119.5(11) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 120.0(11) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C18 121.3(11) . . ?
C22 C23 H23 119.4 . . ?
C18 C23 H23 119.4 . . ?
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
Tb1 N1 2.490(11) . ?
Tb1 N6 2.511(2) . ?
Tb1 N4 2.529(2) 4_566 ?
Tb1 Cl3 2.5915(7) . ?
Tb1 Cl1 2.6175(7) . ?
Tb1 Cl2 2.7017(7) . ?
Tb1 Cl2 2.7321(7) 3_666 ?
N5 C14 1.344(3) . ?
N5 N6 1.349(3) . ?
N5 H5A 0.862(17) . ?
N4 C9 1.334(3) . ?
N4 C13 1.337(3) . ?
N6 C16 1.328(4) . ?
C16 C15 1.401(4) . ?
C16 H16 0.9500 . ?
C14 C15 1.385(4) . ?
C14 C12 1.465(4) . ?
C13 C12 1.385(4) . ?
C13 H13 0.9500 . ?
C15 H15 0.9500 . ?
C11 C10 1.373(4) . ?
C11 C12 1.396(4) . ?
C11 H11 0.9500 . ?
C9 C10 1.380(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
N3 C8 1.266(14) . ?
N3 N2 1.316(16) . ?
N2 C6 1.303(8) . ?
N2 H2A 0.87(2) . ?
C8 C7 1.394(9) . ?
C8 H8 0.9500 . ?
C7 C6 1.389(9) . ?
C7 H7 0.9500 . ?
C6 C2 1.473(6) . ?
N1 C5 1.384(12) . ?
N1 C1 1.398(15) . ?
C1 C2 1.376(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.406(8) . ?
C3 C4 1.369(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(8) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C24 C25 1.444(15) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.354(10) . ?
C25 C26 1.398(10) . ?
C30 C29 1.374(10) . ?
C30 H30 0.9500 . ?
C29 C28 1.371(10) . ?
C29 H29 0.9500 . ?
C28 C27 1.374(11) . ?
C28 H28 0.9500 . ?
C27 C26 1.379(10) . ?
C27 H27 0.9500 . ?
C26 H26 0.9500 . ?
C17 C18 1.53(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.380(12) . ?
C18 C19 1.394(11) . ?
C19 C20 1.376(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.361(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.363(11) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2A Cl3 0.87(2) 2.36(4) 3.138(9) 148(6) 3_656 yes
N5 H5A Cl1 0.862(17) 2.47(2) 3.168(2) 138(3) . yes
