#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:36:50 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281543 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/21/7062130.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_7062130
loop_
_publ_author_name
'Orvoš, Jakub'
'Fischer, Róbert'
'Brachňaková, Barbora'
'Pavlik, Ján'
'Moncoľ, Ján'
'Šagátová, Alexandra'
'Fronc, Marek'
'Kožíšek, Jozef'
'Routaboul, Lucie'
'Bousseksou, Azzedine'
'Šalitroš, Ivan'
_publ_section_title
;
 Pyridyl-benzimidazole derivatives decorated with phenylazo substituents
 and their low-spin iron(ii) complexes: a study of the synthesis,
 structure and photoisomerization
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1488
_journal_page_last               1497
_journal_paper_doi               10.1039/D2NJ04774H
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C18 H13 N5'
_chemical_formula_sum            'C18 H13 N5'
_chemical_formula_weight         299.33
_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
_audit_creation_date             2022-06-07
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-06-10 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                89.644(4)
_cell_angle_beta                 73.862(4)
_cell_angle_gamma                74.458(4)
_cell_formula_units_Z            4
_cell_length_a                   10.1146(5)
_cell_length_b                   11.3094(5)
_cell_length_c                   15.8785(7)
_cell_measurement_reflns_used    18888
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.09
_cell_measurement_theta_min      2.90
_cell_volume                     1676.39(14)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Pilatus3R 300K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27720
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.869
_diffrn_reflns_theta_min         2.905
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, J. Koziskova, F. Hahn, J. Richter, J. Kozisek, 
Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_description       needle
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0370
_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)+(0.0557P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0957
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4314
_reflns_number_total             6283
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj04774h2.cif
_cod_data_source_block           l3-5
_cod_depositor_comments
'Adding full bibliography for 7062127--7062133.cif.'
_cod_database_code               7062130
_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   0.977
_shelx_estimated_absorpt_t_min   0.866
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), N5(H5A), C20(H20), C21(H21), C22(H22),
 C23(H23), C27(H27), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35),
  C36(H36)
;
_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
N1 N 0.50661(12) 0.39125(11) 0.24457(8) 0.0202(3) Uani 1 1 d . . . . .
H1 H 0.569328 0.407538 0.268275 0.024 Uiso 1 1 calc R U . . .
N2 N 0.30328(12) 0.35646(12) 0.23517(8) 0.0232(3) Uani 1 1 d . . . . .
N3 N 0.40138(13) 0.42204(12) 0.42945(8) 0.0226(3) Uani 1 1 d . . . . .
N4 N 0.01375(13) 0.33695(12) 0.55279(8) 0.0246(3) Uani 1 1 d . . . . .
N005 N -0.00047(13) 0.30723(12) 0.63026(8) 0.0248(3) Uani 1 1 d . . . . .
C1 C 0.52363(15) 0.37210(14) 0.15613(10) 0.0195(3) Uani 1 1 d . . . . .
C2 C 0.63651(16) 0.36935(14) 0.08163(10) 0.0237(3) Uani 1 1 d . . . . .
H2 H 0.723233 0.383377 0.085445 0.028 Uiso 1 1 calc R U . . .
C3 C 0.61587(17) 0.34523(15) 0.00203(10) 0.0282(4) Uani 1 1 d . . . . .
H3 H 0.690688 0.342183 -0.050371 0.034 Uiso 1 1 calc R U . . .
C4 C 0.48819(17) 0.32507(16) -0.00407(11) 0.0301(4) Uani 1 1 d . . . . .
H4 H 0.478331 0.309118 -0.060358 0.036 Uiso 1 1 calc R U . . .
C5 C 0.37646(16) 0.32784(16) 0.06973(10) 0.0284(4) Uani 1 1 d . . . . .
H5 H 0.289747 0.314518 0.065256 0.034 Uiso 1 1 calc R U . . .
C6 C 0.39506(15) 0.35090(14) 0.15129(10) 0.0222(3) Uani 1 1 d . . . . .
C7 C 0.37464(15) 0.38026(14) 0.28843(10) 0.0204(3) Uani 1 1 d . . . . .
C8 C 0.32021(15) 0.38960(14) 0.38454(10) 0.0206(3) Uani 1 1 d . . . . .
C9 C 0.19135(15) 0.36350(14) 0.42466(10) 0.0222(3) Uani 1 1 d . . . . .
H9 H 0.136239 0.342726 0.390391 0.027 Uiso 1 1 calc R U . . .
C10 C 0.14527(15) 0.36838(14) 0.51504(10) 0.0215(3) Uani 1 1 d . . . . .
C11 C 0.22619(16) 0.40373(14) 0.56322(10) 0.0237(3) Uani 1 1 d . . . . .
H11 H 0.195908 0.409949 0.625668 0.028 Uiso 1 1 calc R U . . .
C12 C 0.35177(16) 0.42946(15) 0.51743(10) 0.0255(4) Uani 1 1 d . . . . .
H12 H 0.406524 0.453983 0.550377 0.031 Uiso 1 1 calc R U . . .
C13 C -0.13094(16) 0.27570(14) 0.66960(10) 0.0232(3) Uani 1 1 d . . . . .
C14 C -0.24616(16) 0.29978(15) 0.63435(10) 0.0254(4) Uani 1 1 d . . . . .
H14 H -0.241801 0.339616 0.581199 0.031 Uiso 1 1 calc R U . . .
C15 C -0.36733(16) 0.26489(15) 0.67782(11) 0.0297(4) Uani 1 1 d . . . . .
H15 H -0.447765 0.283072 0.655337 0.036 Uiso 1 1 calc R U . . .
C16 C -0.37172(17) 0.20342(15) 0.75414(11) 0.0297(4) Uani 1 1 d . . . . .
H16 H -0.453757 0.177115 0.782463 0.036 Uiso 1 1 calc R U . . .
C17 C -0.25732(17) 0.18043(16) 0.78896(11) 0.0310(4) Uani 1 1 d . . . . .
H17 H -0.261018 0.139103 0.841481 0.037 Uiso 1 1 calc R U . . .
C18 C -0.13707(17) 0.21773(15) 0.74719(11) 0.0282(4) Uani 1 1 d . . . . .
H18 H -0.059009 0.203591 0.771687 0.034 Uiso 1 1 calc R U . . .
N5 N 1.00855(12) 0.39541(12) 0.23620(8) 0.0234(3) Uani 1 1 d . . . . .
H5A H 1.096014 0.361665 0.239380 0.028 Uiso 1 1 calc R U . . .
N6 N 0.77233(12) 0.42702(12) 0.25971(8) 0.0219(3) Uani 1 1 d . . . . .
N7 N 1.02738(13) 0.17720(12) 0.32062(8) 0.0246(3) Uani 1 1 d . . . . .
N8 N 0.65214(13) 0.12137(12) 0.49358(8) 0.0258(3) Uani 1 1 d . . . . .
N9 N 0.66981(14) 0.03111(12) 0.54013(8) 0.0258(3) Uani 1 1 d . . . . .
C19 C 0.96623(16) 0.49481(15) 0.19000(10) 0.0230(3) Uani 1 1 d . . . . .
C20 C 1.04112(17) 0.56789(16) 0.13702(11) 0.0302(4) Uani 1 1 d . . . . .
H20 H 1.141207 0.554248 0.127369 0.036 Uiso 1 1 calc R U . . .
C21 C 0.96333(18) 0.66092(16) 0.09922(11) 0.0323(4) Uani 1 1 d . . . . .
H21 H 1.010850 0.712693 0.062648 0.039 Uiso 1 1 calc R U . . .
C22 C 0.81547(17) 0.68097(16) 0.11350(11) 0.0289(4) Uani 1 1 d . . . . .
H22 H 0.765144 0.745909 0.086328 0.035 Uiso 1 1 calc R U . . .
C23 C 0.74166(16) 0.60839(15) 0.16616(10) 0.0262(4) Uani 1 1 d . . . . .
H23 H 0.641573 0.622361 0.175578 0.031 Uiso 1 1 calc R U . . .
C24 C 0.81861(15) 0.51385(14) 0.20512(9) 0.0214(3) Uani 1 1 d . . . . .
C25 C 0.89008(15) 0.35911(14) 0.27598(10) 0.0211(3) Uani 1 1 d . . . . .
C26 C 0.89572(15) 0.25294(14) 0.32932(10) 0.0216(3) Uani 1 1 d . . . . .
C27 C 0.77089(16) 0.23401(15) 0.38502(10) 0.0229(3) Uani 1 1 d . . . . .
H27 H 0.680157 0.290591 0.390197 0.027 Uiso 1 1 calc R U . . .
C28 C 0.78257(16) 0.13088(15) 0.43247(10) 0.0229(3) Uani 1 1 d . . . . .
C29 C 0.91641(17) 0.04800(15) 0.42093(10) 0.0259(4) Uani 1 1 d . . . . .
H29 H 0.926811 -0.026067 0.450116 0.031 Uiso 1 1 calc R U . . .
C30 C 1.03405(16) 0.07654(15) 0.36569(10) 0.0267(4) Uani 1 1 d . . . . .
H30 H 1.125761 0.020906 0.359325 0.032 Uiso 1 1 calc R U . . .
C31 C 0.54194(17) 0.02644(15) 0.60515(10) 0.0246(4) Uani 1 1 d . . . . .
C32 C 0.40797(17) 0.10859(15) 0.61353(11) 0.0278(4) Uani 1 1 d . . . . .
H32 H 0.396624 0.169010 0.572320 0.033 Uiso 1 1 calc R U . . .
C33 C 0.29237(17) 0.10170(16) 0.68173(11) 0.0325(4) Uani 1 1 d . . . . .
H33 H 0.201158 0.158068 0.687908 0.039 Uiso 1 1 calc R U . . .
C34 C 0.30814(19) 0.01314(17) 0.74142(12) 0.0387(5) Uani 1 1 d . . . . .
H34 H 0.227926 0.008866 0.788482 0.046 Uiso 1 1 calc R U . . .
C35 C 0.4409(2) -0.06928(17) 0.73256(13) 0.0432(5) Uani 1 1 d . . . . .
H35 H 0.451348 -0.130524 0.773290 0.052 Uiso 1 1 calc R U . . .
C36 C 0.55821(18) -0.06278(15) 0.66467(11) 0.0332(4) Uani 1 1 d . . . . .
H36 H 0.649382 -0.119036 0.658810 0.040 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'
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
C1 N1 H1 126.4 . . ?
C7 N1 H1 126.4 . . ?
C7 N1 C1 107.21(12) . . ?
C7 N2 C6 104.83(12) . . ?
C12 N3 C8 116.59(13) . . ?
N005 N4 C10 112.86(12) . . ?
N4 N005 C13 114.04(13) . . ?
N1 C1 C2 132.58(14) . . ?
N1 C1 C6 105.15(12) . . ?
C2 C1 C6 122.26(14) . . ?
C1 C2 H2 121.8 . . ?
C3 C2 C1 116.45(14) . . ?
C3 C2 H2 121.8 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.06(14) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.45(15) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 121.2 . . ?
C4 C5 C6 117.67(14) . . ?
C6 C5 H5 121.2 . . ?
N2 C6 C1 109.91(13) . . ?
N2 C6 C5 129.99(14) . . ?
C5 C6 C1 120.10(14) . . ?
N1 C7 C8 123.19(13) . . ?
N2 C7 N1 112.89(13) . . ?
N2 C7 C8 123.89(13) . . ?
N3 C8 C7 116.77(13) . . ?
N3 C8 C9 123.42(14) . . ?
C9 C8 C7 119.80(13) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.67(14) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 N4 116.24(13) . . ?
C9 C10 C11 119.05(14) . . ?
C11 C10 N4 124.71(14) . . ?
C10 C11 H11 121.0 . . ?
C12 C11 C10 118.00(14) . . ?
C12 C11 H11 121.0 . . ?
N3 C12 C11 124.22(14) . . ?
N3 C12 H12 117.9 . . ?
C11 C12 H12 117.9 . . ?
C14 C13 N005 123.91(14) . . ?
C18 C13 N005 115.53(13) . . ?
C18 C13 C14 120.57(14) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.11(15) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.29(15) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.24(15) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.89(16) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 H18 120.1 . . ?
C17 C18 C13 119.85(15) . . ?
C17 C18 H18 120.1 . . ?
C19 N5 H5A 126.4 . . ?
C25 N5 H5A 126.4 . . ?
C25 N5 C19 107.14(12) . . ?
C25 N6 C24 104.14(12) . . ?
C30 N7 C26 116.51(13) . . ?
N9 N8 C28 113.40(13) . . ?
N8 N9 C31 113.48(13) . . ?
N5 C19 C20 132.43(14) . . ?
N5 C19 C24 105.26(13) . . ?
C20 C19 C24 122.31(14) . . ?
C19 C20 H20 121.6 . . ?
C21 C20 C19 116.88(14) . . ?
C21 C20 H20 121.6 . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.51(15) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.41(15) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 121.1 . . ?
C22 C23 C24 117.90(14) . . ?
C24 C23 H23 121.1 . . ?
N6 C24 C19 110.06(13) . . ?
N6 C24 C23 129.93(14) . . ?
C23 C24 C19 120.00(14) . . ?
N5 C25 C26 122.25(13) . . ?
N6 C25 N5 113.40(13) . . ?
N6 C25 C26 124.33(13) . . ?
N7 C26 C25 115.68(13) . . ?
N7 C26 C27 123.46(14) . . ?
C27 C26 C25 120.86(13) . . ?
C26 C27 H27 120.9 . . ?
C28 C27 C26 118.27(14) . . ?
C28 C27 H27 120.9 . . ?
C27 C28 N8 115.66(13) . . ?
C27 C28 C29 119.24(14) . . ?
C29 C28 N8 125.05(14) . . ?
C28 C29 H29 121.0 . . ?
C30 C29 C28 117.99(15) . . ?
C30 C29 H29 121.0 . . ?
N7 C30 C29 124.39(14) . . ?
N7 C30 H30 117.8 . . ?
C29 C30 H30 117.8 . . ?
C32 C31 N9 123.83(14) . . ?
C36 C31 N9 115.90(14) . . ?
C36 C31 C32 120.20(15) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.66(15) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.36(16) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 119.98(16) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.25(17) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 120.2 . . ?
C35 C36 C31 119.55(16) . . ?
C35 C36 H36 120.2 . . ?
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
N1 H1 0.8800 . ?
N1 C1 1.3777(19) . ?
N1 C7 1.3613(17) . ?
N2 C6 1.3864(19) . ?
N2 C7 1.3248(18) . ?
N3 C8 1.3443(18) . ?
N3 C12 1.3416(19) . ?
N4 N005 1.2527(17) . ?
N4 C10 1.4362(18) . ?
N005 C13 1.4318(18) . ?
C1 C2 1.391(2) . ?
C1 C6 1.406(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(2) . ?
C7 C8 1.465(2) . ?
C8 C9 1.391(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(2) . ?
C10 C11 1.394(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(2) . ?
C13 C18 1.386(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(2) . ?
C18 H18 0.9500 . ?
N5 H5A 0.8800 . ?
N5 C19 1.3754(19) . ?
N5 C25 1.3575(18) . ?
N6 C24 1.3946(19) . ?
N6 C25 1.3242(18) . ?
N7 C26 1.3469(18) . ?
N7 C30 1.337(2) . ?
N8 N9 1.2595(17) . ?
N8 C28 1.4341(19) . ?
N9 C31 1.4266(19) . ?
C19 C20 1.392(2) . ?
C19 C24 1.401(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.404(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(2) . ?
C25 C26 1.463(2) . ?
C26 C27 1.394(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(2) . ?
C28 C29 1.389(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(2) . ?
C31 C36 1.387(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(2) . ?
C36 H36 0.9500 . ?
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
N1 C1 C2 C3 179.03(16) . . . . ?
N1 C1 C6 N2 -0.38(17) . . . . ?
N1 C1 C6 C5 -179.97(14) . . . . ?
N1 C7 C8 N3 6.4(2) . . . . ?
N1 C7 C8 C9 -172.67(14) . . . . ?
N2 C7 C8 N3 -175.87(14) . . . . ?
N2 C7 C8 C9 5.1(2) . . . . ?
N3 C8 C9 C10 -1.4(2) . . . . ?
N4 N005 C13 C14 -13.1(2) . . . . ?
N4 N005 C13 C18 166.77(14) . . . . ?
N4 C10 C11 C12 179.06(14) . . . . ?
N005 N4 C10 C9 159.86(14) . . . . ?
N005 N4 C10 C11 -20.8(2) . . . . ?
N005 C13 C14 C15 179.79(14) . . . . ?
N005 C13 C18 C17 -178.18(14) . . . . ?
C1 N1 C7 N2 -0.61(17) . . . . ?
C1 N1 C7 C8 177.37(14) . . . . ?
C1 C2 C3 C4 0.3(2) . . . . ?
C2 C1 C6 N2 178.65(14) . . . . ?
C2 C1 C6 C5 -0.9(2) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C4 C5 C6 N2 -178.58(16) . . . . ?
C4 C5 C6 C1 0.9(2) . . . . ?
C6 N2 C7 N1 0.36(17) . . . . ?
C6 N2 C7 C8 -177.60(14) . . . . ?
C6 C1 C2 C3 0.3(2) . . . . ?
C7 N1 C1 C2 -178.31(16) . . . . ?
C7 N1 C1 C6 0.57(16) . . . . ?
C7 N2 C6 C1 0.03(17) . . . . ?
C7 N2 C6 C5 179.56(17) . . . . ?
C7 C8 C9 C10 177.55(14) . . . . ?
C8 N3 C12 C11 1.3(2) . . . . ?
C8 C9 C10 N4 -178.18(13) . . . . ?
C8 C9 C10 C11 2.4(2) . . . . ?
C9 C10 C11 C12 -1.6(2) . . . . ?
C10 N4 N005 C13 179.86(12) . . . . ?
C10 C11 C12 N3 -0.3(2) . . . . ?
C12 N3 C8 C7 -179.45(14) . . . . ?
C12 N3 C8 C9 -0.4(2) . . . . ?
C13 C14 C15 C16 -1.9(2) . . . . ?
C14 C13 C18 C17 1.7(2) . . . . ?
C14 C15 C16 C17 2.3(2) . . . . ?
C15 C16 C17 C18 -0.6(2) . . . . ?
C16 C17 C18 C13 -1.3(2) . . . . ?
C18 C13 C14 C15 -0.1(2) . . . . ?
N5 C19 C20 C21 179.17(17) . . . . ?
N5 C19 C24 N6 -0.04(17) . . . . ?
N5 C19 C24 C23 -179.21(14) . . . . ?
N5 C25 C26 N7 -14.6(2) . . . . ?
N5 C25 C26 C27 165.38(14) . . . . ?
N6 C25 C26 N7 163.72(15) . . . . ?
N6 C25 C26 C27 -16.3(2) . . . . ?
N7 C26 C27 C28 -1.3(2) . . . . ?
N8 N9 C31 C32 3.8(2) . . . . ?
N8 N9 C31 C36 -172.96(14) . . . . ?
N8 C28 C29 C30 -173.63(15) . . . . ?
N9 N8 C28 C27 -174.79(14) . . . . ?
N9 N8 C28 C29 2.6(2) . . . . ?
N9 C31 C32 C33 -175.88(16) . . . . ?
N9 C31 C36 C35 176.62(16) . . . . ?
C19 N5 C25 N6 -0.06(18) . . . . ?
C19 N5 C25 C26 178.40(14) . . . . ?
C19 C20 C21 C22 0.0(3) . . . . ?
C20 C19 C24 N6 179.47(15) . . . . ?
C20 C19 C24 C23 0.3(2) . . . . ?
C20 C21 C22 C23 0.1(3) . . . . ?
C21 C22 C23 C24 0.0(2) . . . . ?
C22 C23 C24 N6 -179.19(15) . . . . ?
C22 C23 C24 C19 -0.2(2) . . . . ?
C24 N6 C25 N5 0.03(17) . . . . ?
C24 N6 C25 C26 -178.39(14) . . . . ?
C24 C19 C20 C21 -0.2(3) . . . . ?
C25 N5 C19 C20 -179.38(17) . . . . ?
C25 N5 C19 C24 0.05(17) . . . . ?
C25 N6 C24 C19 0.00(17) . . . . ?
C25 N6 C24 C23 179.07(16) . . . . ?
C25 C26 C27 C28 178.73(14) . . . . ?
C26 N7 C30 C29 -1.5(2) . . . . ?
C26 C27 C28 N8 175.36(14) . . . . ?
C26 C27 C28 C29 -2.2(2) . . . . ?
C27 C28 C29 C30 3.7(2) . . . . ?
C28 N8 N9 C31 175.82(13) . . . . ?
C28 C29 C30 N7 -1.9(2) . . . . ?
C30 N7 C26 C25 -176.92(14) . . . . ?
C30 N7 C26 C27 3.1(2) . . . . ?
C31 C32 C33 C34 -0.6(3) . . . . ?
C32 C31 C36 C35 -0.3(3) . . . . ?
C32 C33 C34 C35 -0.1(3) . . . . ?
C33 C34 C35 C36 0.6(3) . . . . ?
C34 C35 C36 C31 -0.4(3) . . . . ?
C36 C31 C32 C33 0.8(2) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.440 0.000 0.000 288.3 68.2 'MeOH + H2O'
