#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:07:06 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284234 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/88/1568878.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_1568878
loop_
_publ_author_name
'Gong, Jianye'
'Liu, Lingxiu'
'Li, Chunbin'
'He, Yumao'
'Yu, Jia'
'Zhang, Ying'
'Feng, Lina'
'Jiang, Guoyu'
'Wang, Jianguo'
'Tang, Ben Zhong'
_publ_section_title
;
 Oxidization enhances type I ROS generation of AIE-active zwitterionic
 photosensitizers for photodynamic killing of drug-resistant bacteria.
;
_journal_issue                   18
_journal_name_full               'Chemical science'
_journal_page_first              4863
_journal_page_last               4871
_journal_paper_doi               10.1039/d3sc00980g
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C26 H24 N4 O'
_chemical_formula_sum            'C26 H24 N4 O'
_chemical_formula_weight         408.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-08-16
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2022-09-30 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.211(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.2739(12)
_cell_length_b                   11.0135(8)
_cell_length_c                   8.6873(5)
_cell_measurement_reflns_used    4117
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.9110
_cell_measurement_theta_min      2.9160
_cell_volume                     2027.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00   4.00   1.00    5.00    --  -11.27  93.00 162.00   54
  2  ω     15.00  82.00   1.00    5.00    --   11.90  37.00 -30.00   67
  3  ω     -9.00  65.00   1.00    5.00    --   11.90  37.00  60.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0090985000
_diffrn_orient_matrix_UB_12      0.0552750000
_diffrn_orient_matrix_UB_13      -0.0334925000
_diffrn_orient_matrix_UB_21      -0.0296823000
_diffrn_orient_matrix_UB_22      0.0257156000
_diffrn_orient_matrix_UB_23      0.0124805000
_diffrn_orient_matrix_UB_31      0.0124899000
_diffrn_orient_matrix_UB_32      0.0208049000
_diffrn_orient_matrix_UB_33      0.0738063000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8793
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.084
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3580
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0420
_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)+(0.0475P)²+0.5763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1039
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3048
_reflns_number_total             3580
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc00980g2.cif
_cod_data_source_block           02-0816
_cod_depositor_comments
'Adding full bibliography for 1568877--1568878.cif.'
_cod_database_code               1568878
_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.
;
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.625
_oxdiff_exptl_absorpt_empirical_full_min 0.599
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O1 O 0.73255(5) 0.57530(11) -0.00479(12) 0.0256(3) Uani 1 1 d . . . . .
N1 N 0.17763(6) 0.62573(12) 0.36735(14) 0.0188(3) Uani 1 1 d . . . . .
N2 N 0.47199(6) 0.55926(13) 0.27149(14) 0.0207(3) Uani 1 1 d . . . . .
N3 N 0.53212(6) 0.55558(12) 0.23193(14) 0.0205(3) Uani 1 1 d . . . . .
N4 N 0.61689(5) 0.63841(12) 0.11679(13) 0.0175(3) Uani 1 1 d . . . . .
C1 C 0.15177(7) 0.51065(14) 0.40088(16) 0.0169(3) Uani 1 1 d . . . . .
C2 C 0.10993(7) 0.50137(15) 0.51471(17) 0.0206(4) Uani 1 1 d . . . . .
H2 H 0.099111 0.570156 0.568514 0.025 Uiso 1 1 calc R U . . .
C3 C 0.08453(7) 0.39005(15) 0.54759(17) 0.0224(4) Uani 1 1 d . . . . .
H3 H 0.055616 0.384775 0.621428 0.027 Uiso 1 1 calc R U . . .
C4 C 0.10153(7) 0.28660(15) 0.47227(17) 0.0222(4) Uani 1 1 d . . . . .
H4 H 0.084907 0.211622 0.496507 0.027 Uiso 1 1 calc R U . . .
C5 C 0.14374(7) 0.29545(15) 0.35977(17) 0.0206(4) Uani 1 1 d . . . . .
H5 H 0.155907 0.225830 0.309665 0.025 Uiso 1 1 calc R U . . .
C6 C 0.16780(7) 0.40710(15) 0.32179(16) 0.0188(4) Uani 1 1 d . . . . .
H6 H 0.194668 0.412862 0.243422 0.023 Uiso 1 1 calc R U . . .
C7 C 0.13808(7) 0.73006(14) 0.36579(16) 0.0163(3) Uani 1 1 d . . . . .
C8 C 0.15989(7) 0.83842(14) 0.43253(16) 0.0183(3) Uani 1 1 d . . . . .
H8 H 0.201544 0.844356 0.474722 0.022 Uiso 1 1 calc R U . . .
C9 C 0.12011(7) 0.93795(15) 0.43687(16) 0.0203(4) Uani 1 1 d . . . . .
H9 H 0.135275 1.010476 0.480716 0.024 Uiso 1 1 calc R U . . .
C10 C 0.05771(7) 0.92931(16) 0.37584(17) 0.0220(4) Uani 1 1 d . . . . .
H10 H 0.030647 0.995194 0.381120 0.026 Uiso 1 1 calc R U . . .
C11 C 0.03602(7) 0.82234(16) 0.30720(17) 0.0222(4) Uani 1 1 d . . . . .
H11 H -0.005714 0.816553 0.265579 0.027 Uiso 1 1 calc R U . . .
C12 C 0.07587(7) 0.72382(15) 0.29989(17) 0.0203(4) Uani 1 1 d . . . . .
H12 H 0.061131 0.652966 0.250779 0.024 Uiso 1 1 calc R U . . .
C13 C 0.24192(7) 0.63504(14) 0.33916(16) 0.0162(3) Uani 1 1 d . . . . .
C14 C 0.26203(7) 0.72343(14) 0.24026(16) 0.0171(3) Uani 1 1 d . . . . .
H14 H 0.233164 0.779355 0.195379 0.020 Uiso 1 1 calc R U . . .
C15 C 0.32433(7) 0.72913(14) 0.20793(16) 0.0169(3) Uani 1 1 d . . . . .
H15 H 0.336449 0.788170 0.140030 0.020 Uiso 1 1 calc R U . . .
C16 C 0.36952(7) 0.64861(14) 0.27448(16) 0.0162(3) Uani 1 1 d . . . . .
C17 C 0.34933(7) 0.56121(14) 0.37541(16) 0.0178(3) Uani 1 1 d . . . . .
H17 H 0.378375 0.506229 0.421676 0.021 Uiso 1 1 calc R U . . .
C18 C 0.28704(7) 0.55478(14) 0.40791(16) 0.0175(3) Uani 1 1 d . . . . .
H18 H 0.274945 0.496235 0.476504 0.021 Uiso 1 1 calc R U . . .
C19 C 0.43560(7) 0.65505(14) 0.23439(16) 0.0164(3) Uani 1 1 d . . . . .
C20 C 0.45944(7) 0.75679(15) 0.16046(17) 0.0205(4) Uani 1 1 d . . . . .
H20 H 0.434730 0.825778 0.141539 0.025 Uiso 1 1 calc R U . . .
C21 C 0.51906(7) 0.75224(15) 0.11741(17) 0.0208(4) Uani 1 1 d . . . . .
H21 H 0.535900 0.816852 0.065793 0.025 Uiso 1 1 calc R U . . .
C22 C 0.55451(7) 0.64719(14) 0.15313(16) 0.0169(3) Uani 1 1 d . . . . .
C23 C 0.62970(7) 0.67360(16) -0.04063(17) 0.0219(4) Uani 1 1 d . . . . .
H23A H 0.609593 0.750822 -0.067006 0.026 Uiso 1 1 calc R U . . .
H23B H 0.612191 0.613248 -0.113740 0.026 Uiso 1 1 calc R U . . .
C24 C 0.69981(7) 0.68411(16) -0.05124(18) 0.0254(4) Uani 1 1 d . . . . .
H24A H 0.707537 0.703030 -0.156927 0.030 Uiso 1 1 calc R U . . .
H24B H 0.716222 0.750522 0.013862 0.030 Uiso 1 1 calc R U . . .
C25 C 0.72050(7) 0.54639(16) 0.14960(17) 0.0230(4) Uani 1 1 d . . . . .
H25A H 0.736022 0.611633 0.217806 0.028 Uiso 1 1 calc R U . . .
H25B H 0.743302 0.473051 0.181736 0.028 Uiso 1 1 calc R U . . .
C26 C 0.65112(7) 0.52772(15) 0.16476(18) 0.0214(4) Uani 1 1 d . . . . .
H26A H 0.635559 0.460247 0.100395 0.026 Uiso 1 1 calc R U . . .
H26B H 0.644540 0.508816 0.271166 0.026 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'
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
_geom_angle_publ_flag
C25 O1 C24 109.24(11) . . ?
C1 N1 C7 118.81(12) . . ?
C13 N1 C1 119.87(13) . . ?
C13 N1 C7 121.30(13) . . ?
C19 N2 N3 120.27(13) . . ?
C22 N3 N2 119.85(13) . . ?
C22 N4 C23 116.91(11) . . ?
C22 N4 C26 116.93(12) . . ?
C26 N4 C23 110.82(12) . . ?
C2 C1 N1 119.66(14) . . ?
C6 C1 N1 120.87(13) . . ?
C6 C1 C2 119.47(15) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.97(15) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.76(14) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.35(15) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.46(15) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 119.92(14) . . ?
C5 C6 H6 120.0 . . ?
C8 C7 N1 121.01(13) . . ?
C8 C7 C12 118.84(14) . . ?
C12 C7 N1 120.13(14) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.60(14) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.02(15) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.62(15) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.50(14) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.36(15) . . ?
C11 C12 H12 119.8 . . ?
C14 C13 N1 120.93(13) . . ?
C14 C13 C18 117.93(13) . . ?
C18 C13 N1 121.14(14) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.80(14) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.68(14) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C17 117.33(13) . . ?
C15 C16 C19 120.38(13) . . ?
C17 C16 C19 122.26(14) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.29(14) . . ?
C18 C17 H17 119.4 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 120.95(14) . . ?
C17 C18 H18 119.5 . . ?
N2 C19 C16 116.68(14) . . ?
N2 C19 C20 121.02(13) . . ?
C20 C19 C16 122.30(14) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.76(15) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 121.1 . . ?
C20 C21 C22 117.90(15) . . ?
C22 C21 H21 121.1 . . ?
N3 C22 N4 117.12(13) . . ?
N3 C22 C21 121.98(13) . . ?
N4 C22 C21 120.74(14) . . ?
N4 C23 H23A 109.6 . . ?
N4 C23 H23B 109.6 . . ?
N4 C23 C24 110.19(12) . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
O1 C24 C23 112.26(14) . . ?
O1 C24 H24A 109.2 . . ?
O1 C24 H24B 109.2 . . ?
C23 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
O1 C25 H25A 109.2 . . ?
O1 C25 H25B 109.2 . . ?
O1 C25 C26 111.96(12) . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
N4 C26 C25 109.14(13) . . ?
N4 C26 H26A 109.9 . . ?
N4 C26 H26B 109.9 . . ?
C25 C26 H26A 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
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
O1 C24 1.426(2) . ?
O1 C25 1.4242(18) . ?
N1 C1 1.422(2) . ?
N1 C7 1.423(2) . ?
N1 C13 1.4148(18) . ?
N2 N3 1.3551(16) . ?
N2 C19 1.331(2) . ?
N3 C22 1.331(2) . ?
N4 C22 1.3951(18) . ?
N4 C23 1.4705(18) . ?
N4 C26 1.461(2) . ?
C1 C2 1.393(2) . ?
C1 C6 1.390(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.380(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.388(2) . ?
C7 C12 1.395(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.388(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.391(2) . ?
C13 C18 1.398(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.394(2) . ?
C16 C17 1.396(2) . ?
C16 C19 1.480(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.409(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.356(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.400(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.507(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.508(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
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
O1 C25 C26 N4 -59.08(17) . . . . ?
N1 C1 C2 C3 179.84(13) . . . . ?
N1 C1 C6 C5 177.85(13) . . . . ?
N1 C7 C8 C9 -176.96(13) . . . . ?
N1 C7 C12 C11 175.66(13) . . . . ?
N1 C13 C14 C15 -177.28(13) . . . . ?
N1 C13 C18 C17 177.47(13) . . . . ?
N2 N3 C22 N4 179.57(12) . . . . ?
N2 N3 C22 C21 4.2(2) . . . . ?
N2 C19 C20 C21 4.7(2) . . . . ?
N3 N2 C19 C16 176.76(12) . . . . ?
N3 N2 C19 C20 -3.2(2) . . . . ?
N4 C23 C24 O1 55.78(18) . . . . ?
C1 N1 C7 C8 137.43(14) . . . . ?
C1 N1 C7 C12 -40.99(19) . . . . ?
C1 N1 C13 C14 149.41(14) . . . . ?
C1 N1 C13 C18 -29.7(2) . . . . ?
C1 C2 C3 C4 2.0(2) . . . . ?
C2 C1 C6 C5 -2.0(2) . . . . ?
C2 C3 C4 C5 -1.3(2) . . . . ?
C3 C4 C5 C6 -1.0(2) . . . . ?
C4 C5 C6 C1 2.7(2) . . . . ?
C6 C1 C2 C3 -0.3(2) . . . . ?
C7 N1 C1 C2 -39.48(19) . . . . ?
C7 N1 C1 C6 140.67(14) . . . . ?
C7 N1 C13 C14 -31.8(2) . . . . ?
C7 N1 C13 C18 149.15(14) . . . . ?
C7 C8 C9 C10 0.8(2) . . . . ?
C8 C7 C12 C11 -2.8(2) . . . . ?
C8 C9 C10 C11 -1.8(2) . . . . ?
C9 C10 C11 C12 0.4(2) . . . . ?
C10 C11 C12 C7 1.9(2) . . . . ?
C12 C7 C8 C9 1.5(2) . . . . ?
C13 N1 C1 C2 139.36(14) . . . . ?
C13 N1 C1 C6 -40.49(19) . . . . ?
C13 N1 C7 C8 -41.39(19) . . . . ?
C13 N1 C7 C12 140.19(14) . . . . ?
C13 C14 C15 C16 -1.1(2) . . . . ?
C14 C13 C18 C17 -1.6(2) . . . . ?
C14 C15 C16 C17 0.2(2) . . . . ?
C14 C15 C16 C19 178.43(13) . . . . ?
C15 C16 C17 C18 0.0(2) . . . . ?
C15 C16 C19 N2 -164.18(13) . . . . ?
C15 C16 C19 C20 15.7(2) . . . . ?
C16 C17 C18 C13 0.7(2) . . . . ?
C16 C19 C20 C21 -175.24(14) . . . . ?
C17 C16 C19 N2 14.0(2) . . . . ?
C17 C16 C19 C20 -166.08(14) . . . . ?
C18 C13 C14 C15 1.8(2) . . . . ?
C19 N2 N3 C22 -1.2(2) . . . . ?
C19 C16 C17 C18 -178.20(13) . . . . ?
C19 C20 C21 C22 -1.8(2) . . . . ?
C20 C21 C22 N3 -2.5(2) . . . . ?
C20 C21 C22 N4 -177.79(13) . . . . ?
C22 N4 C23 C24 168.23(14) . . . . ?
C22 N4 C26 C25 -167.00(12) . . . . ?
C23 N4 C22 N3 136.61(14) . . . . ?
C23 N4 C22 C21 -47.9(2) . . . . ?
C23 N4 C26 C25 55.57(16) . . . . ?
C24 O1 C25 C26 59.77(17) . . . . ?
C25 O1 C24 C23 -57.99(17) . . . . ?
C26 N4 C22 N3 1.77(19) . . . . ?
C26 N4 C22 C21 177.25(13) . . . . ?
C26 N4 C23 C24 -54.33(17) . . . . ?
