#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:36:50 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281543 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/21/7062128.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_7062128
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         '2(C25 H17 N7), 2(C3 H7 N O)'
_chemical_formula_sum            'C56 H48 N16 O2'
_chemical_formula_weight         977.10
_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                103.400(3)
_cell_angle_beta                 106.838(3)
_cell_angle_gamma                112.929(3)
_cell_formula_units_Z            1
_cell_length_a                   10.5322(4)
_cell_length_b                   11.0246(4)
_cell_length_c                   12.4797(4)
_cell_measurement_reflns_used    18876
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.69
_cell_measurement_theta_min      4.02
_cell_volume                     1175.70(9)
_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 0.990
_diffrn_measured_fraction_theta_max 0.967
_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  0.0267
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22892
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.639
_diffrn_reflns_theta_min         4.021
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.336
_exptl_absorpt_correction_T_min  0.165
_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    1.380
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.0032(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4438
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0743P)²+0.4152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3509
_reflns_number_total             4438
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj04774h2.cif
_cod_data_source_block           13503dmf
_cod_depositor_comments
'Adding full bibliography for 7062127--7062133.cif.'
_cod_original_cell_volume        1175.70(8)
_cod_database_code               7062128
_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   0.951
_shelx_estimated_absorpt_t_min   0.864
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained planarity
 O1, C26, N1AA, C27, C28
 with sigma of 0.1
 O1A, C26A, N8A, C27A, C28A
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(O1) = Uanis(O1A)
Uanis(C26) = Uanis(C26A)
Uanis(N1AA) = Uanis(N8A)
Uanis(C27) = Uanis(C27A)
Uanis(C28) = Uanis(C28A)
4. Rigid body (RIGU) restrains
 O1, C26, N1AA, C27, C28, O1A, C26A, N8A, C27A, C28A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{O1A, C26A, N8A, C27A, C28A} sigma for 1-2: 0.01, 1-3: 0.04
as in
{O1, C26, N1AA, C27, C28}
6. Others
 Sof(O1A)=Sof(C26A)=Sof(H26A)=Sof(N8A)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=
 Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(1)
 Sof(O1)=Sof(C26)=Sof(H26)=Sof(N1AA)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
7.a Me refined with riding coordinates:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C27A(H27D,H27E,H27F), C28A(H28D,
 H28E,H28F)
7.b Aromatic/amide H refined with riding coordinates:
 N10(H10), N7(H7), C18(H18), C17(H17), C16(H16), C15(H15), C11(H11), C9(H9),
 C3(H3), C4(H4), C5(H5), C6(H6), C21(H21), C22(H22), C23(H23), C24(H24),
 C25(H25), C26(H26), C26A(H26A)
;
_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
N2 N 0.75211(16) 0.73928(16) 0.66246(13) 0.0173(3) Uani 1 1 d . . . . .
N10 N 0.85194(17) 1.01088(16) 0.83154(13) 0.0179(3) Uani 1 1 d . . . . .
H10 H 0.863419 1.015070 0.765165 0.021 Uiso 1 1 calc R U . . .
N3 N 0.79615(17) 0.91639(16) 0.96437(13) 0.0190(3) Uani 1 1 d . . . . .
N7 N 0.75282(17) 0.72553(16) 0.44127(13) 0.0184(3) Uani 1 1 d . . . . .
H7 H 0.780253 0.811600 0.490470 0.022 Uiso 1 1 calc R U . . .
N1 N 0.67441(17) 0.48960(16) 0.37457(13) 0.0184(3) Uani 1 1 d . . . . .
N8 N 0.61410(17) 0.38400(17) 0.76115(13) 0.0195(3) Uani 1 1 d . . . . .
N9 N 0.59130(17) 0.26856(17) 0.69086(14) 0.0206(3) Uani 1 1 d . . . . .
C19 C 0.88357(19) 1.12327(19) 0.92992(16) 0.0178(4) Uani 1 1 d . . . . .
C18 C 0.9381(2) 1.2689(2) 0.95672(17) 0.0226(4) Uani 1 1 d . . . . .
H18 H 0.963525 1.309923 0.901753 0.027 Uiso 1 1 calc R U . . .
C17 C 0.9536(2) 1.3513(2) 1.06682(17) 0.0252(4) Uani 1 1 d . . . . .
H17 H 0.987782 1.450528 1.086928 0.030 Uiso 1 1 calc R U . . .
C16 C 0.9198(2) 1.2913(2) 1.14943(17) 0.0236(4) Uani 1 1 d . . . . .
H16 H 0.932332 1.351097 1.224419 0.028 Uiso 1 1 calc R U . . .
C15 C 0.8693(2) 1.1486(2) 1.12454(16) 0.0211(4) Uani 1 1 d . . . . .
H15 H 0.848678 1.109452 1.181741 0.025 Uiso 1 1 calc R U . . .
C14 C 0.84880(19) 1.06217(19) 1.01225(16) 0.0179(4) Uani 1 1 d . . . . .
C13 C 0.79919(19) 0.89132(19) 0.85685(15) 0.0171(4) Uani 1 1 d . . . . .
C12 C 0.7485(2) 0.7485(2) 0.77033(16) 0.0173(4) Uani 1 1 d . . . . .
C11 C 0.7010(2) 0.6311(2) 0.80258(16) 0.0180(4) Uani 1 1 d . . . . .
H11 H 0.698730 0.641916 0.879649 0.022 Uiso 1 1 calc R U . . .
C10 C 0.65723(19) 0.49827(19) 0.71994(16) 0.0176(4) Uani 1 1 d . . . . .
C9 C 0.65851(19) 0.48533(19) 0.60637(16) 0.0175(4) Uani 1 1 d . . . . .
H9 H 0.627681 0.395404 0.547401 0.021 Uiso 1 1 calc R U . . .
C8 C 0.70657(19) 0.60885(19) 0.58265(15) 0.0168(4) Uani 1 1 d . . . . .
C1 C 0.71005(19) 0.60474(19) 0.46497(15) 0.0164(4) Uani 1 1 d . . . . .
C2 C 0.6947(2) 0.5393(2) 0.28459(16) 0.0181(4) Uani 1 1 d . . . . .
C3 C 0.6720(2) 0.4656(2) 0.16704(17) 0.0247(4) Uani 1 1 d . . . . .
H3 H 0.636844 0.365598 0.137066 0.030 Uiso 1 1 calc R U . . .
C4 C 0.7023(2) 0.5424(2) 0.09595(17) 0.0249(4) Uani 1 1 d . . . . .
H4 H 0.687523 0.494095 0.015999 0.030 Uiso 1 1 calc R U . . .
C5 C 0.7545(2) 0.6901(2) 0.13895(17) 0.0224(4) Uani 1 1 d . . . . .
H5 H 0.774783 0.739716 0.087781 0.027 Uiso 1 1 calc R U . . .
C6 C 0.7767(2) 0.7646(2) 0.25401(16) 0.0208(4) Uani 1 1 d . . . . .
H6 H 0.812335 0.864637 0.283442 0.025 Uiso 1 1 calc R U . . .
C7 C 0.7448(2) 0.6868(2) 0.32545(16) 0.0176(4) Uani 1 1 d . . . . .
C20 C 0.5478(2) 0.1553(2) 0.73290(16) 0.0196(4) Uani 1 1 d . . . . .
C21 C 0.5405(2) 0.0302(2) 0.66675(17) 0.0233(4) Uani 1 1 d . . . . .
H21 H 0.564497 0.024163 0.598603 0.028 Uiso 1 1 calc R U . . .
C22 C 0.4981(2) -0.0855(2) 0.70099(19) 0.0281(5) Uani 1 1 d . . . . .
H22 H 0.492670 -0.171065 0.656063 0.034 Uiso 1 1 calc R U . . .
C23 C 0.4639(2) -0.0762(2) 0.7998(2) 0.0314(5) Uani 1 1 d . . . . .
H23 H 0.435191 -0.155445 0.823176 0.038 Uiso 1 1 calc R U . . .
C24 C 0.4712(2) 0.0493(2) 0.86614(18) 0.0287(5) Uani 1 1 d . . . . .
H24 H 0.447143 0.054977 0.934240 0.034 Uiso 1 1 calc R U . . .
C25 C 0.5130(2) 0.1644(2) 0.83307(17) 0.0227(4) Uani 1 1 d . . . . .
H25 H 0.518122 0.249711 0.878222 0.027 Uiso 1 1 calc R U . . .
O1 O 0.8311(5) 1.0160(3) 0.5731(3) 0.0269(7) Uani 0.807(2) 1 d D . P A 1
C26 C 0.8445(3) 1.0867(2) 0.5096(2) 0.0227(5) Uani 0.807(2) 1 d D . P A 1
H26 H 0.829087 1.039057 0.429313 0.027 Uiso 0.807(2) 1 calc R U P A 1
N1AA N 0.8784(7) 1.2231(4) 0.5424(4) 0.0192(6) Uani 0.807(2) 1 d D . P A 1
C27 C 0.9045(3) 1.3047(3) 0.6637(2) 0.0223(5) Uani 0.807(2) 1 d D . P A 1
H27A H 0.927941 1.402456 0.671929 0.033 Uiso 0.807(2) 1 calc R U P A 1
H27B H 0.812930 1.259238 0.676810 0.033 Uiso 0.807(2) 1 calc R U P A 1
H27C H 0.990233 1.307363 0.724261 0.033 Uiso 0.807(2) 1 calc R U P A 1
C28 C 0.9012(3) 1.2987(3) 0.4630(2) 0.0256(5) Uani 0.807(2) 1 d D . P A 1
H28A H 0.925062 1.397377 0.503369 0.038 Uiso 0.807(2) 1 calc R U P A 1
H28B H 0.985728 1.299183 0.444568 0.038 Uiso 0.807(2) 1 calc R U P A 1
H28C H 0.808235 1.250634 0.387222 0.038 Uiso 0.807(2) 1 calc R U P A 1
O1A O 0.854(3) 1.0270(14) 0.6013(17) 0.0269(7) Uani 0.193(2) 1 d D . P A 2
C26A C 0.8703(11) 1.1478(10) 0.6164(8) 0.0227(5) Uani 0.193(2) 1 d D . P A 2
H26A H 0.869392 1.199768 0.688229 0.027 Uiso 0.193(2) 1 calc R U P A 2
N8A N 0.889(3) 1.2095(17) 0.5385(17) 0.0192(6) Uani 0.193(2) 1 d D . P A 2
C27A C 0.8905(11) 1.1379(10) 0.4255(8) 0.0223(5) Uani 0.193(2) 1 d D . P A 2
H27D H 0.905678 1.200909 0.381026 0.033 Uiso 0.193(2) 1 calc R U P A 2
H27E H 0.973653 1.115348 0.443864 0.033 Uiso 0.193(2) 1 calc R U P A 2
H27F H 0.793297 1.049244 0.375646 0.033 Uiso 0.193(2) 1 calc R U P A 2
C28A C 0.9003(12) 1.3488(10) 0.5596(9) 0.0256(5) Uani 0.193(2) 1 d D . P A 2
H28D H 0.913768 1.377120 0.493073 0.038 Uiso 0.193(2) 1 calc R U P A 2
H28E H 0.807026 1.344522 0.563235 0.038 Uiso 0.193(2) 1 calc R U P A 2
H28F H 0.987790 1.419108 0.636742 0.038 Uiso 0.193(2) 1 calc R U P A 2
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'
O O 0.0492 0.0322 '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
C12 N2 C8 117.16(15) . . ?
C19 N10 H10 126.7 . . ?
C13 N10 H10 126.7 . . ?
C13 N10 C19 106.69(14) . . ?
C13 N3 C14 103.97(14) . . ?
C1 N7 H7 126.7 . . ?
C1 N7 C7 106.66(15) . . ?
C7 N7 H7 126.7 . . ?
C1 N1 C2 103.78(15) . . ?
N9 N8 C10 114.18(15) . . ?
N8 N9 C20 113.59(15) . . ?
N10 C19 C18 133.42(17) . . ?
N10 C19 C14 104.84(15) . . ?
C18 C19 C14 121.74(16) . . ?
C19 C18 H18 121.4 . . ?
C17 C18 C19 117.16(17) . . ?
C17 C18 H18 121.4 . . ?
C18 C17 H17 119.3 . . ?
C18 C17 C16 121.38(18) . . ?
C16 C17 H17 119.3 . . ?
C17 C16 H16 119.2 . . ?
C15 C16 C17 121.63(17) . . ?
C15 C16 H16 119.2 . . ?
C16 C15 H15 121.0 . . ?
C16 C15 C14 118.07(17) . . ?
C14 C15 H15 121.0 . . ?
N3 C14 C19 110.63(15) . . ?
N3 C14 C15 129.39(17) . . ?
C15 C14 C19 119.98(17) . . ?
N10 C13 C12 122.45(15) . . ?
N3 C13 N10 113.86(16) . . ?
N3 C13 C12 123.68(16) . . ?
N2 C12 C13 116.68(16) . . ?
N2 C12 C11 123.29(17) . . ?
C11 C12 C13 120.03(16) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 C12 118.62(16) . . ?
C10 C11 H11 120.7 . . ?
C11 C10 N8 115.23(15) . . ?
C11 C10 C9 119.29(17) . . ?
C9 C10 N8 125.48(17) . . ?
C10 C9 H9 121.2 . . ?
C8 C9 C10 117.60(17) . . ?
C8 C9 H9 121.2 . . ?
N2 C8 C9 124.02(16) . . ?
N2 C8 C1 114.77(16) . . ?
C9 C8 C1 121.21(16) . . ?
N7 C1 C8 120.75(16) . . ?
N1 C1 N7 114.01(15) . . ?
N1 C1 C8 125.24(16) . . ?
N1 C2 C3 130.16(17) . . ?
N1 C2 C7 110.37(15) . . ?
C3 C2 C7 119.47(17) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.12(18) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.61(17) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.25(17) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 121.4 . . ?
C5 C6 C7 117.18(17) . . ?
C7 C6 H6 121.4 . . ?
N7 C7 C2 105.18(15) . . ?
N7 C7 C6 132.46(17) . . ?
C6 C7 C2 122.36(16) . . ?
C21 C20 N9 115.95(16) . . ?
C21 C20 C25 120.20(18) . . ?
C25 C20 N9 123.84(17) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.64(18) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.28(19) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.16(19) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 120.2 . . ?
C24 C25 C20 119.66(19) . . ?
C24 C25 H25 120.2 . . ?
O1 C26 H26 116.8 . . ?
O1 C26 N1AA 126.5(3) . . ?
N1AA C26 H26 116.8 . . ?
C26 N1AA C27 120.6(3) . . ?
C26 N1AA C28 121.9(3) . . ?
C28 N1AA C27 117.4(3) . . ?
N1AA C27 H27A 109.5 . . ?
N1AA C27 H27B 109.5 . . ?
N1AA C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1AA C28 H28A 109.5 . . ?
N1AA C28 H28B 109.5 . . ?
N1AA C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1A C26A H26A 118.0 . . ?
O1A C26A N8A 124.0(13) . . ?
N8A C26A H26A 118.0 . . ?
C26A N8A C27A 122.0(10) . . ?
C26A N8A C28A 120.9(11) . . ?
C28A N8A C27A 117.0(9) . . ?
N8A C27A H27D 109.5 . . ?
N8A C27A H27E 109.5 . . ?
N8A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
N8A C28A H28D 109.5 . . ?
N8A C28A H28E 109.5 . . ?
N8A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 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
N2 C12 1.339(2) . ?
N2 C8 1.346(2) . ?
N10 H10 0.8800 . ?
N10 C19 1.375(2) . ?
N10 C13 1.367(2) . ?
N3 C14 1.384(2) . ?
N3 C13 1.318(2) . ?
N7 H7 0.8800 . ?
N7 C1 1.362(2) . ?
N7 C7 1.376(2) . ?
N1 C1 1.321(2) . ?
N1 C2 1.393(2) . ?
N8 N9 1.253(2) . ?
N8 C10 1.431(2) . ?
N9 C20 1.429(2) . ?
C19 C18 1.393(3) . ?
C19 C14 1.411(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.384(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.404(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.371(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.402(2) . ?
C13 C12 1.468(2) . ?
C12 C11 1.393(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.385(3) . ?
C10 C9 1.396(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.391(3) . ?
C8 C1 1.470(2) . ?
C2 C3 1.401(3) . ?
C2 C7 1.405(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.403(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(3) . ?
C20 C21 1.393(3) . ?
C20 C25 1.394(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.374(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.398(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.373(3) . ?
C25 H25 0.9500 . ?
O1 C26 1.233(4) . ?
C26 H26 0.9500 . ?
C26 N1AA 1.329(4) . ?
N1AA C27 1.453(4) . ?
N1AA C28 1.450(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O1A C26A 1.235(9) . ?
C26A H26A 0.9500 . ?
C26A N8A 1.327(9) . ?
N8A C27A 1.455(12) . ?
N8A C28A 1.448(9) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
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
N10 H10 O1 0.88 2.32 3.184(4) 165.5 . yes
N10 H10 O1A 0.88 2.06 2.92(2) 169.4 . yes
N7 H7 O1 0.88 2.02 2.890(3) 168.7 . yes
N7 H7 O1A 0.88 2.14 3.017(15) 175.7 . yes
C27 H27B N9 0.98 2.43 3.293(3) 146.6 1_565 yes
C27A H27E N7 0.98 2.44 3.155(10) 129.8 2_776 yes
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
N2 C12 C11 C10 1.0(3) . . . . ?
N2 C8 C1 N7 -1.7(2) . . . . ?
N2 C8 C1 N1 178.06(16) . . . . ?
N10 C19 C18 C17 178.85(18) . . . . ?
N10 C19 C14 N3 -0.56(19) . . . . ?
N10 C19 C14 C15 179.61(16) . . . . ?
N10 C13 C12 N2 -1.9(2) . . . . ?
N10 C13 C12 C11 177.66(16) . . . . ?
N3 C13 C12 N2 177.06(16) . . . . ?
N3 C13 C12 C11 -3.4(3) . . . . ?
N1 C2 C3 C4 -179.57(18) . . . . ?
N1 C2 C7 N7 -0.70(19) . . . . ?
N1 C2 C7 C6 178.83(16) . . . . ?
N8 N9 C20 C21 -171.86(16) . . . . ?
N8 N9 C20 C25 8.5(2) . . . . ?
N8 C10 C9 C8 -178.86(16) . . . . ?
N9 N8 C10 C11 -172.45(15) . . . . ?
N9 N8 C10 C9 7.3(2) . . . . ?
N9 C20 C21 C22 -179.52(16) . . . . ?
N9 C20 C25 C24 179.51(17) . . . . ?
C19 N10 C13 N3 -1.1(2) . . . . ?
C19 N10 C13 C12 177.88(15) . . . . ?
C19 C18 C17 C16 1.7(3) . . . . ?
C18 C19 C14 N3 179.68(16) . . . . ?
C18 C19 C14 C15 -0.2(3) . . . . ?
C18 C17 C16 C15 -0.4(3) . . . . ?
C17 C16 C15 C14 -1.3(3) . . . . ?
C16 C15 C14 N3 -178.28(17) . . . . ?
C16 C15 C14 C19 1.5(3) . . . . ?
C14 N3 C13 N10 0.75(19) . . . . ?
C14 N3 C13 C12 -178.25(16) . . . . ?
C14 C19 C18 C17 -1.5(3) . . . . ?
C13 N10 C19 C18 -179.3(2) . . . . ?
C13 N10 C19 C14 0.96(18) . . . . ?
C13 N3 C14 C19 -0.09(19) . . . . ?
C13 N3 C14 C15 179.72(18) . . . . ?
C13 C12 C11 C10 -178.53(16) . . . . ?
C12 N2 C8 C9 -0.8(2) . . . . ?
C12 N2 C8 C1 178.85(15) . . . . ?
C12 C11 C10 N8 178.31(15) . . . . ?
C12 C11 C10 C9 -1.5(2) . . . . ?
C11 C10 C9 C8 0.9(2) . . . . ?
C10 N8 N9 C20 -179.80(14) . . . . ?
C10 C9 C8 N2 0.3(3) . . . . ?
C10 C9 C8 C1 -179.39(15) . . . . ?
C9 C8 C1 N7 177.96(16) . . . . ?
C9 C8 C1 N1 -2.3(3) . . . . ?
C8 N2 C12 C13 179.69(15) . . . . ?
C8 N2 C12 C11 0.2(2) . . . . ?
C1 N7 C7 C2 0.44(18) . . . . ?
C1 N7 C7 C6 -179.02(19) . . . . ?
C1 N1 C2 C3 -178.89(19) . . . . ?
C1 N1 C2 C7 0.67(19) . . . . ?
C2 N1 C1 N7 -0.39(19) . . . . ?
C2 N1 C1 C8 179.82(16) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C2 C7 N7 178.91(16) . . . . ?
C3 C2 C7 C6 -1.6(3) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C4 C5 C6 C7 -0.2(3) . . . . ?
C5 C6 C7 N7 -179.43(18) . . . . ?
C5 C6 C7 C2 1.2(3) . . . . ?
C7 N7 C1 N1 0.0(2) . . . . ?
C7 N7 C1 C8 179.77(15) . . . . ?
C7 C2 C3 C4 0.9(3) . . . . ?
C20 C21 C22 C23 -0.2(3) . . . . ?
C21 C20 C25 C24 -0.1(3) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C23 C24 C25 C20 0.1(3) . . . . ?
C25 C20 C21 C22 0.1(3) . . . . ?
O1 C26 N1AA C27 0.2(7) . . . . ?
O1 C26 N1AA C28 175.9(4) . . . . ?
O1A C26A N8A C27A 1(3) . . . . ?
O1A C26A N8A C28A 177(2) . . . . ?
