#------------------------------------------------------------------------------
#$Date: 2025-11-12 00:47:42 +0100 (Wed 12 de Nov de 2025) $
#$Revision: 303266 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/12/7251261.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_7251261
loop_
_publ_author_name
'Anisimov, Aleksei A.'
'Bovkunova, Anna'
'Dubasova, Ekaterina V.'
'Gontcharenko , Victoria E.'
'Taydakov, Ilya V.'
'Bazhina, Evgeniya S.'
'Eremenko, Igor Leonidovich'
'Ananyev, Ivan V.'
_publ_section_title
;
 Metal Coordination-Driven Photochromism in Schiff bases incorporating
 1,2,4-triazole and hydroxyphenyl moieties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00934K
_journal_year                    2025
_chemical_formula_moiety         'C20 H20 Cl2 N8 O4 Zn'
_chemical_formula_sum            'C20 H20 Cl2 N8 O4 Zn'
_chemical_formula_weight         572.71
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2025-09-19
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-09-23 deposited with the CCDC.	2025-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                114.694(5)
_cell_angle_beta                 90.702(5)
_cell_angle_gamma                101.967(5)
_cell_formula_units_Z            2
_cell_length_a                   6.3811(6)
_cell_length_b                   13.3652(13)
_cell_length_c                   15.4291(15)
_cell_measurement_reflns_used    3497
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      26.83
_cell_measurement_theta_min      2.70
_cell_volume                     1162.3(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11159
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.325
_diffrn_reflns_theta_min         1.462
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0691 before and 0.0440 after correction.
The Ratio of minimum to maximum transmission is 0.8556.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0569
_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)+(0.0638P)²+3.4565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4066
_reflns_number_total             5622
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00934k7.cif
_cod_data_source_block           aaaaa
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7251261
_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_max   0.961
_shelx_estimated_absorpt_t_min   0.901
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C1'(H1'), C2(H2), C2'(H2'), C3(H3), C3'(H3'), C7(H7), C7'(H7'),
 C8(H8), C8'(H8'), C9(H9), C9'(H9')
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C10'(H10D,H10E,H10F)
;
_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
C1 C 0.9058(7) 0.5748(3) 0.7099(3) 0.0182(9) Uani 1 1 d . . . . .
H1 H 0.788403 0.510656 0.680839 0.022 Uiso 1 1 calc R U . . .
C1' C 0.7840(7) 0.3378(3) 0.7965(3) 0.0181(9) Uani 1 1 d . . . . .
H1' H 0.736345 0.404140 0.834333 0.022 Uiso 1 1 calc R U . . .
Cl1 Cl 1.4281(2) 0.53638(9) 0.89969(8) 0.0278(3) Uani 1 1 d . . . . .
N1 N 1.0911(6) 0.5776(3) 0.7500(3) 0.0184(7) Uani 1 1 d . . . . .
N1' N 0.9613(6) 0.3355(3) 0.7542(3) 0.0181(7) Uani 1 1 d . . . . .
O1 O 0.6671(6) 0.8966(3) 0.6670(3) 0.0282(8) Uani 1 1 d . . . . .
H1A H 0.739(12) 0.871(6) 0.686(5) 0.06(2) Uiso 1 1 d . . . . .
O1' O 0.2169(6) 0.0113(3) 0.8088(3) 0.0279(8) Uani 1 1 d . . . . .
H1'A H 0.328(8) 0.058(4) 0.792(3) 0.013(11) Uiso 1 1 d . . . . .
Zn1 Zn 1.22052(8) 0.45585(4) 0.75987(4) 0.01599(14) Uani 1 1 d . . . . .
C2 C 1.1110(7) 0.7465(4) 0.7642(3) 0.0198(9) Uani 1 1 d . . . . .
H2 H 1.160195 0.824758 0.779693 0.024 Uiso 1 1 calc R U . . .
C2' C 0.8038(7) 0.1630(4) 0.7205(3) 0.0198(9) Uani 1 1 d . . . . .
H2' H 0.769796 0.082731 0.695877 0.024 Uiso 1 1 calc R U . . .
Cl2 Cl 1.40140(18) 0.37726(9) 0.63576(8) 0.0242(2) Uani 1 1 d . . . . .
N2 N 1.2240(6) 0.6864(3) 0.7845(3) 0.0195(8) Uani 1 1 d . . . . .
N2' N 0.9747(6) 0.2236(3) 0.7046(3) 0.0191(8) Uani 1 1 d . . . . .
O2 O 0.3973(5) 0.9724(3) 0.6002(2) 0.0258(7) Uani 1 1 d . . . . .
O2' O -0.1242(5) -0.0618(3) 0.8737(2) 0.0275(7) Uani 1 1 d . . . . .
C3 C 0.5915(7) 0.6601(4) 0.6339(3) 0.0193(9) Uani 1 1 d . . . . .
H3 H 0.556012 0.582595 0.622212 0.023 Uiso 1 1 calc R U . . .
C3' C 0.3894(7) 0.2526(4) 0.8639(3) 0.0185(9) Uani 1 1 d . . . . .
H3' H 0.440646 0.332093 0.886102 0.022 Uiso 1 1 calc R U . . .
N3 N 0.9130(6) 0.6820(3) 0.7178(3) 0.0171(7) Uani 1 1 d . . . . .
N3' N 0.6810(6) 0.2316(3) 0.7776(3) 0.0180(7) Uani 1 1 d . . . . .
C4 C 0.4441(7) 0.7048(4) 0.5968(3) 0.0186(9) Uani 1 1 d . . . . .
C4' C 0.1940(7) 0.2073(4) 0.8956(3) 0.0194(9) Uani 1 1 d . . . . .
N4 N 0.7714(6) 0.7250(3) 0.6829(3) 0.0213(8) Uani 1 1 d . . . . .
N4' N 0.4925(6) 0.1844(3) 0.8058(3) 0.0192(8) Uani 1 1 d . . . . .
C5 C 0.4869(7) 0.8190(4) 0.6147(3) 0.0191(9) Uani 1 1 d . . . . .
C5' C 0.1169(7) 0.0909(4) 0.8679(3) 0.0195(9) Uani 1 1 d . . . . .
C6 C 0.3363(8) 0.8596(4) 0.5776(3) 0.0221(9) Uani 1 1 d . . . . .
C6' C -0.0692(7) 0.0527(4) 0.9025(3) 0.0222(9) Uani 1 1 d . . . . .
C7 C 0.1488(8) 0.7864(4) 0.5240(3) 0.0236(10) Uani 1 1 d . . . . .
H7 H 0.048113 0.813430 0.498796 0.028 Uiso 1 1 calc R U . . .
C7' C -0.1802(8) 0.1296(4) 0.9614(3) 0.0245(10) Uani 1 1 d . . . . .
H7' H -0.308365 0.103461 0.983950 0.029 Uiso 1 1 calc R U . . .
C8 C 0.1053(7) 0.6715(4) 0.5061(3) 0.0225(9) Uani 1 1 d . . . . .
H8 H -0.024490 0.621201 0.468874 0.027 Uiso 1 1 calc R U . . .
C8' C -0.1044(8) 0.2460(4) 0.9878(3) 0.0262(10) Uani 1 1 d . . . . .
H8' H -0.181725 0.298142 1.028087 0.031 Uiso 1 1 calc R U . . .
C9 C 0.2515(7) 0.6317(4) 0.5426(3) 0.0201(9) Uani 1 1 d . . . . .
H9 H 0.220977 0.554192 0.530720 0.024 Uiso 1 1 calc R U . . .
C9' C 0.0800(7) 0.2847(4) 0.9559(3) 0.0215(9) Uani 1 1 d . . . . .
H9' H 0.131265 0.363567 0.974232 0.026 Uiso 1 1 calc R U . . .
C10 C 0.2453(9) 1.0206(4) 0.5706(4) 0.0332(12) Uani 1 1 d . . . . .
H10A H 0.207972 0.980075 0.500862 0.050 Uiso 1 1 calc R U . . .
H10B H 0.309184 1.100719 0.588046 0.050 Uiso 1 1 calc R U . . .
H10C H 0.114813 1.013928 0.602553 0.050 Uiso 1 1 calc R U . . .
C10' C -0.3181(8) -0.1055(5) 0.9045(4) 0.0305(11) Uani 1 1 d . . . . .
H10D H -0.338165 -0.187410 0.882268 0.046 Uiso 1 1 calc R U . . .
H10E H -0.441023 -0.090037 0.877597 0.046 Uiso 1 1 calc R U . . .
H10F H -0.308168 -0.068886 0.974752 0.046 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 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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 C1 H1 126.3 . . ?
N1 C1 N3 107.5(4) . . ?
N3 C1 H1 126.3 . . ?
N1' C1' H1' 125.5 . . ?
N1' C1' N3' 109.0(4) . . ?
N3' C1' H1' 125.5 . . ?
C1 N1 Zn1 132.9(3) . . ?
C1 N1 N2 109.9(3) . . ?
N2 N1 Zn1 117.0(3) . . ?
C1' N1' Zn1 134.0(3) . . ?
C1' N1' N2' 108.8(3) . . ?
N2' N1' Zn1 116.7(3) . . ?
C5 O1 H1A 112(6) . . ?
C5' O1' H1'A 101(3) . . ?
Cl1 Zn1 Cl2 112.39(5) . . ?
N1 Zn1 Cl1 106.80(11) . . ?
N1 Zn1 Cl2 112.38(11) . . ?
N1' Zn1 Cl1 113.02(11) . . ?
N1' Zn1 N1 104.12(15) . . ?
N1' Zn1 Cl2 107.89(11) . . ?
N2 C2 H2 124.5 . . ?
N2 C2 N3 111.0(4) . . ?
N3 C2 H2 124.5 . . ?
N2' C2' H2' 124.8 . . ?
N2' C2' N3' 110.3(4) . . ?
N3' C2' H2' 124.8 . . ?
C2 N2 N1 105.4(3) . . ?
C2' N2' N1' 105.7(3) . . ?
C6 O2 C10 116.9(4) . . ?
C6' O2' C10' 116.5(4) . . ?
C4 C3 H3 119.9 . . ?
N4 C3 H3 119.9 . . ?
N4 C3 C4 120.2(4) . . ?
C4' C3' H3' 120.3 . . ?
N4' C3' H3' 120.3 . . ?
N4' C3' C4' 119.5(4) . . ?
C1 N3 N4 132.2(4) . . ?
C2 N3 C1 106.1(4) . . ?
C2 N3 N4 121.5(4) . . ?
C1' N3' C2' 106.2(4) . . ?
C1' N3' N4' 133.9(4) . . ?
C2' N3' N4' 119.9(3) . . ?
C5 C4 C3 121.8(4) . . ?
C5 C4 C9 119.4(4) . . ?
C9 C4 C3 118.8(4) . . ?
C5' C4' C3' 122.3(4) . . ?
C5' C4' C9' 119.9(4) . . ?
C9' C4' C3' 117.7(4) . . ?
C3 N4 N3 120.1(4) . . ?
C3' N4' N3' 117.7(4) . . ?
O1 C5 C4 123.9(4) . . ?
O1 C5 C6 116.1(4) . . ?
C4 C5 C6 119.9(4) . . ?
O1' C5' C4' 123.1(4) . . ?
O1' C5' C6' 117.2(4) . . ?
C6' C5' C4' 119.7(4) . . ?
O2 C6 C5 114.1(4) . . ?
O2 C6 C7 126.1(4) . . ?
C7 C6 C5 119.8(4) . . ?
O2' C6' C5' 114.5(4) . . ?
O2' C6' C7' 125.8(4) . . ?
C7' C6' C5' 119.7(4) . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.4(4) . . ?
C8 C7 H7 119.8 . . ?
C6' C7' H7' 119.8 . . ?
C6' C7' C8' 120.4(4) . . ?
C8' C7' H7' 119.8 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(4) . . ?
C9 C8 H8 120.0 . . ?
C7' C8' H8' 119.8 . . ?
C9' C8' C7' 120.3(4) . . ?
C9' C8' H8' 119.8 . . ?
C4 C9 H9 119.7 . . ?
C8 C9 C4 120.5(4) . . ?
C8 C9 H9 119.7 . . ?
C4' C9' H9' 120.1 . . ?
C8' C9' C4' 119.8(4) . . ?
C8' C9' H9' 120.1 . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
O2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2' C10' H10D 109.5 . . ?
O2' C10' H10E 109.5 . . ?
O2' C10' H10F 109.5 . . ?
H10D C10' H10E 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
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
C1 H1 0.9500 . ?
C1 N1 1.314(6) . ?
C1 N3 1.376(5) . ?
C1' H1' 0.9500 . ?
C1' N1' 1.313(6) . ?
C1' N3' 1.340(5) . ?
Cl1 Zn1 2.2283(12) . ?
N1 Zn1 2.028(4) . ?
N1 N2 1.396(5) . ?
N1' Zn1 2.026(4) . ?
N1' N2' 1.388(5) . ?
O1 H1A 0.74(7) . ?
O1 C5 1.354(5) . ?
O1' H1'A 0.96(5) . ?
O1' C5' 1.363(5) . ?
Zn1 Cl2 2.2312(12) . ?
C2 H2 0.9500 . ?
C2 N2 1.307(6) . ?
C2 N3 1.365(5) . ?
C2' H2' 0.9500 . ?
C2' N2' 1.308(6) . ?
C2' N3' 1.368(6) . ?
O2 C6 1.364(5) . ?
O2 C10 1.435(5) . ?
O2' C6' 1.366(6) . ?
O2' C10' 1.430(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.441(6) . ?
C3 N4 1.288(6) . ?
C3' H3' 0.9500 . ?
C3' C4' 1.452(6) . ?
C3' N4' 1.284(6) . ?
N3 N4 1.378(5) . ?
N3' N4' 1.401(5) . ?
C4 C5 1.398(6) . ?
C4 C9 1.399(6) . ?
C4' C5' 1.402(6) . ?
C4' C9' 1.411(6) . ?
C5 C6 1.417(6) . ?
C5' C6' 1.396(6) . ?
C6 C7 1.374(7) . ?
C6' C7' 1.386(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.406(7) . ?
C7' H7' 0.9500 . ?
C7' C8' 1.405(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(6) . ?
C8' H8' 0.9500 . ?
C8' C9' 1.368(7) . ?
C9 H9 0.9500 . ?
C9' H9' 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C2 0.5(5) . . . . ?
C1 N3 N4 C3 1.3(7) . . . . ?
C1' N1' N2' C2' -0.7(5) . . . . ?
C1' N3' N4' C3' -1.7(7) . . . . ?
N1 C1 N3 C2 0.0(5) . . . . ?
N1 C1 N3 N4 174.8(4) . . . . ?
N1' C1' N3' C2' -0.4(5) . . . . ?
N1' C1' N3' N4' 177.5(4) . . . . ?
O1 C5 C6 O2 0.4(6) . . . . ?
O1 C5 C6 C7 -179.8(4) . . . . ?
O1' C5' C6' O2' 1.6(6) . . . . ?
O1' C5' C6' C7' -178.7(4) . . . . ?
Zn1 N1 N2 C2 175.6(3) . . . . ?
Zn1 N1' N2' C2' 172.4(3) . . . . ?
C2 N3 N4 C3 175.4(4) . . . . ?
C2' N3' N4' C3' 175.9(4) . . . . ?
N2 C2 N3 C1 0.3(5) . . . . ?
N2 C2 N3 N4 -175.2(4) . . . . ?
N2' C2' N3' C1' 0.0(5) . . . . ?
N2' C2' N3' N4' -178.3(4) . . . . ?
O2 C6 C7 C8 -179.9(4) . . . . ?
O2' C6' C7' C8' 178.5(4) . . . . ?
C3 C4 C5 O1 0.3(7) . . . . ?
C3 C4 C5 C6 -179.3(4) . . . . ?
C3 C4 C9 C8 179.7(4) . . . . ?
C3' C4' C5' O1' -0.7(7) . . . . ?
C3' C4' C5' C6' 178.5(4) . . . . ?
C3' C4' C9' C8' -179.7(4) . . . . ?
N3 C1 N1 Zn1 -174.4(3) . . . . ?
N3 C1 N1 N2 -0.3(5) . . . . ?
N3 C2 N2 N1 -0.5(5) . . . . ?
N3' C1' N1' Zn1 -170.8(3) . . . . ?
N3' C1' N1' N2' 0.7(5) . . . . ?
N3' C2' N2' N1' 0.5(5) . . . . ?
C4 C3 N4 N3 -179.5(4) . . . . ?
C4 C5 C6 O2 180.0(4) . . . . ?
C4 C5 C6 C7 -0.2(7) . . . . ?
C4' C3' N4' N3' -179.6(4) . . . . ?
C4' C5' C6' O2' -177.6(4) . . . . ?
C4' C5' C6' C7' 2.1(7) . . . . ?
N4 C3 C4 C5 -1.9(7) . . . . ?
N4 C3 C4 C9 179.0(4) . . . . ?
N4' C3' C4' C5' 2.6(7) . . . . ?
N4' C3' C4' C9' -177.1(4) . . . . ?
C5 C4 C9 C8 0.6(7) . . . . ?
C5 C6 C7 C8 0.3(7) . . . . ?
C5' C4' C9' C8' 0.6(7) . . . . ?
C5' C6' C7' C8' -1.2(7) . . . . ?
C6 C7 C8 C9 0.0(7) . . . . ?
C6' C7' C8' C9' -0.1(7) . . . . ?
C7 C8 C9 C4 -0.5(7) . . . . ?
C7' C8' C9' C4' 0.4(7) . . . . ?
C9 C4 C5 O1 179.3(4) . . . . ?
C9 C4 C5 C6 -0.2(7) . . . . ?
C9' C4' C5' O1' 179.0(4) . . . . ?
C9' C4' C5' C6' -1.8(7) . . . . ?
C10 O2 C6 C5 -175.8(4) . . . . ?
C10 O2 C6 C7 4.4(7) . . . . ?
C10' O2' C6' C5' -177.8(4) . . . . ?
C10' O2' C6' C7' 2.5(7) . . . . ?
