#------------------------------------------------------------------------------
#$Date: 2023-11-06 10:30:06 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287424 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/74/7247439.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_7247439
loop_
_publ_author_name
'Abou Taka, Ali'
'Reynolds, 3rd, Joseph E'
'Cole-Filipiak, Neil C'
'Shivanna, Mohana'
'Yu, Christine J.'
'Feng, Patrick'
'Allendorf, Mark D.'
'Ramasesha, Krupa'
'Stavila, Vitalie'
'McCaslin, Laura M.'
_publ_section_title
;
 Comparing the structures and photophysical properties of two charge
 transfer co-crystals.
;
_journal_issue                   40
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              27065
_journal_page_last               27074
_journal_paper_doi               10.1039/d3cp03720g
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C10 H2 N4, C17 H13 N'
_chemical_formula_sum            'C27 H15 N5'
_chemical_formula_weight         409.44
_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     direct
_audit_creation_date             2022-06-28
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-08-03 deposited with the CCDC.	2023-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.283(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7312(3)
_cell_length_b                   36.6599(13)
_cell_length_c                   9.5150(4)
_cell_measurement_reflns_used    2625
_cell_measurement_temperature    99.95(10)
_cell_measurement_theta_max      68.1260
_cell_measurement_theta_min      4.7860
_cell_volume                     2253.79(17)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2358
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  32.00   1.00   22.50    --  -42.47  38.00   0.00   87
  2  ω    -76.00  26.00   1.00   22.50    --  -42.47  19.00 -90.00  102
  3  ω     73.00 174.00   1.00   65.00    --  102.45  61.00 -60.00  101
  4  ω    123.00 155.00   1.00   65.00    --  102.45 125.00 -60.00   32
  5  ω    101.00 132.00   1.00   65.00    --  102.45 -61.00-150.00   31
  6  ω     30.00  77.00   1.00   65.00    --  102.45 -61.00-150.00   47
  7  ω     74.00 160.00   1.00   65.00    --  102.45  61.00  30.00   86
  8  ω    112.00 143.00   1.00   65.00    --  102.45  77.00 -30.00   31
  9  ω     98.00 135.00   1.00   65.00    --  102.45 125.00 -30.00   37
 10  ω    138.00 164.00   1.00   65.00    --  102.45 125.00 -30.00   26
 11  ω    132.00 178.00   1.00   65.00    --  102.45  77.00 120.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1730409000
_diffrn_orient_matrix_UB_12      0.0287689000
_diffrn_orient_matrix_UB_13      -0.0304468000
_diffrn_orient_matrix_UB_21      0.0994812000
_diffrn_orient_matrix_UB_22      0.0173632000
_diffrn_orient_matrix_UB_23      0.1505777000
_diffrn_orient_matrix_UB_31      0.1297588000
_diffrn_orient_matrix_UB_32      0.0251040000
_diffrn_orient_matrix_UB_33      -0.0690603000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8966
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.129
_diffrn_reflns_theta_min         4.825
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             848
_exptl_crystal_preparation       'cryoloop with paratone oil'
_exptl_crystal_recrystallization_method 'slow evaporation / 1:1 DMF:MeCN'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4325
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.1237
_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)+(0.1316P)²+8.6783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3330
_refine_ls_wR_factor_ref         0.3397
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3702
_reflns_number_total             4325
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cp03720g2.cif
_cod_data_source_block           Npe-TCNB
_cod_depositor_comments
'Adding full bibliography for 7247438--7247439.cif.'
_cod_database_code               7247439
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         N5C26H15
_chemical_oxdiff_usercomment     '1:1 acetonitrile:DMF'
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
N1 \\sim N1A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C3 \\sim C6 \\sim C3A \\sim C6A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C1 \\sim C2 \\sim C4 \\sim C5 \\sim C1A \\sim C2A \\sim C4A \\sim C5A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Others
 Sof(H7B)=Sof(N1A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(C4A)=
 Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=1-FVAR(1)
 Sof(H7A)=Sof(N1)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(C4)=Sof(H4)=
 Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C27(H27), C7(H7B), C7(H7A), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C1A(H1A),
  C2A(H2A), C4A(H4A), C5A(H5A), C6A(H6A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.399
_oxdiff_exptl_absorpt_empirical_full_min 0.802
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
N2 N -0.1655(7) 0.38942(11) 0.6917(4) 0.0414(10) Uani 1 1 d . . . . .
N3 N -0.1692(5) 0.28007(10) 0.6873(4) 0.0291(8) Uani 1 1 d . . . . .
N4 N -0.4799(5) 0.28317(10) -0.0677(4) 0.0277(8) Uani 1 1 d . . . . .
N5 N -0.4820(8) 0.39285(11) -0.0541(4) 0.0460(11) Uani 1 1 d . . . . .
C18 C -0.2127(7) 0.37335(11) 0.5830(5) 0.0302(9) Uani 1 1 d . . . . .
C19 C -0.2154(6) 0.29570(10) 0.5783(4) 0.0212(8) Uani 1 1 d . . . . .
C20 C -0.2705(6) 0.35381(11) 0.4466(4) 0.0236(8) Uani 1 1 d . . . . .
C21 C -0.2719(5) 0.31581(10) 0.4430(4) 0.0193(8) Uani 1 1 d . . . . .
C22 C -0.3270(5) 0.29740(10) 0.3104(4) 0.0194(8) Uani 1 1 d . . . . .
H22 H -0.328818 0.272035 0.308761 0.023 Uiso 1 1 calc R U . . .
C23 C -0.3793(5) 0.31691(11) 0.1802(4) 0.0207(8) Uani 1 1 d . . . . .
C24 C -0.4354(6) 0.29811(11) 0.0428(4) 0.0213(8) Uani 1 1 d . . . . .
C25 C -0.4372(7) 0.37595(12) 0.0508(4) 0.0314(10) Uani 1 1 d . . . . .
C26 C -0.3787(6) 0.35522(11) 0.1842(4) 0.0233(8) Uani 1 1 d . . . . .
C27 C -0.3236(7) 0.37386(11) 0.3164(4) 0.0275(9) Uani 1 1 d . . . . .
H27 H -0.322065 0.399228 0.318375 0.033 Uiso 1 1 calc R U . . .
C7 C 0.2421(9) 0.40796(14) 0.4804(5) 0.0441(12) Uani 1 1 d . . . . .
H7B H 0.246187 0.422521 0.401188 0.053 Uiso 0.386(8) 1 calc R U P A 2
H7A H 0.169668 0.422119 0.401523 0.053 Uiso 0.614(8) 1 calc R U P A 1
C8 C 0.2322(6) 0.36895(12) 0.4587(4) 0.0281(9) Uani 1 1 d . . . . .
C9 C 0.2838(6) 0.34596(14) 0.5803(5) 0.0335(10) Uani 1 1 d . . . . .
H9 H 0.323030 0.356064 0.673640 0.040 Uiso 1 1 calc R U . . .
C10 C 0.2779(6) 0.30816(13) 0.5647(5) 0.0313(10) Uani 1 1 d . . . . .
H10 H 0.313504 0.293450 0.647685 0.038 Uiso 1 1 calc R U . . .
C11 C 0.2208(6) 0.29253(12) 0.4300(5) 0.0285(9) Uani 1 1 d . . . . .
H11 H 0.215370 0.267254 0.421307 0.034 Uiso 1 1 calc R U . . .
C12 C 0.1697(6) 0.31445(11) 0.3034(4) 0.0241(8) Uani 1 1 d . . . . .
C13 C 0.1117(6) 0.29794(13) 0.1631(5) 0.0315(10) Uani 1 1 d . . . . .
H13 H 0.108054 0.272644 0.155652 0.038 Uiso 1 1 calc R U . . .
C14 C 0.0613(7) 0.31844(15) 0.0394(5) 0.0371(11) Uani 1 1 d . . . . .
H14 H 0.023848 0.307224 -0.051907 0.045 Uiso 1 1 calc R U . . .
C15 C 0.0658(7) 0.35632(15) 0.0497(5) 0.0372(11) Uani 1 1 d . . . . .
H15 H 0.031103 0.370177 -0.035600 0.045 Uiso 1 1 calc R U . . .
C16 C 0.1207(7) 0.37378(13) 0.1836(4) 0.0316(10) Uani 1 1 d . . . . .
H16 H 0.122149 0.399125 0.187545 0.038 Uiso 1 1 calc R U . . .
C17 C 0.1750(6) 0.35323(12) 0.3153(4) 0.0247(9) Uani 1 1 d . . . . .
N1 N 0.369(2) 0.5411(3) 0.6736(13) 0.073(3) Uani 0.614(8) 1 d . U P A 1
C1 C 0.455(3) 0.5176(3) 0.7748(14) 0.090(4) Uani 0.614(8) 1 d . U P A 1
H1 H 0.525760 0.526408 0.866838 0.108 Uiso 0.614(8) 1 calc R U P A 1
C2 C 0.446(3) 0.4801(3) 0.7532(13) 0.089(4) Uani 0.614(8) 1 d . U P A 1
H2 H 0.507311 0.464851 0.831509 0.107 Uiso 0.614(8) 1 calc R U P A 1
C3 C 0.3468(19) 0.4644(3) 0.6169(11) 0.047(2) Uani 0.614(8) 1 d . U P A 1
C4 C 0.235(4) 0.4911(8) 0.519(4) 0.069(4) Uani 0.614(8) 1 d . U P A 1
H4 H 0.154982 0.483965 0.426876 0.083 Uiso 0.614(8) 1 calc R U P A 1
C5 C 0.243(3) 0.5265(5) 0.556(2) 0.068(4) Uani 0.614(8) 1 d . U P A 1
H5 H 0.150416 0.542043 0.493069 0.082 Uiso 0.614(8) 1 calc R U P A 1
C6 C 0.3409(19) 0.4254(3) 0.5976(12) 0.050(2) Uani 0.614(8) 1 d . U P A 1
H6 H 0.414821 0.411488 0.676654 0.059 Uiso 0.614(8) 1 calc R U P A 1
N1A N 0.235(3) 0.5407(4) 0.692(2) 0.074(4) Uani 0.386(8) 1 d . U P A 2
C1A C 0.217(4) 0.5150(4) 0.788(2) 0.090(4) Uani 0.386(8) 1 d . U P A 2
H1A H 0.189547 0.522230 0.874810 0.108 Uiso 0.386(8) 1 calc R U P A 2
C2A C 0.236(4) 0.4779(5) 0.763(2) 0.088(4) Uani 0.386(8) 1 d . U P A 2
H2A H 0.242069 0.461730 0.838820 0.106 Uiso 0.386(8) 1 calc R U P A 2
C3A C 0.248(3) 0.4644(4) 0.6358(17) 0.044(3) Uani 0.386(8) 1 d . U P A 2
C4A C 0.293(6) 0.4887(14) 0.516(6) 0.069(5) Uani 0.386(8) 1 d . U P A 2
H4A H 0.302441 0.478378 0.428504 0.083 Uiso 0.386(8) 1 calc R U P A 2
C5A C 0.318(5) 0.5252(9) 0.538(4) 0.072(5) Uani 0.386(8) 1 d . U P A 2
H5A H 0.372856 0.540470 0.480246 0.087 Uiso 0.386(8) 1 calc R U P A 2
C6A C 0.246(3) 0.4249(5) 0.6080(19) 0.043(3) Uani 0.386(8) 1 d . U P A 2
H6A H 0.247707 0.409861 0.686882 0.051 Uiso 0.386(8) 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'
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
N2 C18 C20 179.1(5) . . ?
N3 C19 C21 179.0(4) . . ?
C21 C20 C18 121.2(3) . . ?
C21 C20 C27 120.4(3) . . ?
C27 C20 C18 118.4(4) . . ?
C20 C21 C19 119.5(3) . . ?
C22 C21 C19 120.0(3) . . ?
C22 C21 C20 120.5(3) . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 C26 119.6(3) . . ?
C26 C23 C24 120.2(3) . . ?
N4 C24 C23 179.7(5) . . ?
N5 C25 C26 179.0(5) . . ?
C23 C26 C25 120.5(3) . . ?
C27 C26 C23 121.0(3) . . ?
C27 C26 C25 118.5(4) . . ?
C20 C27 H27 120.6 . . ?
C26 C27 C20 118.8(4) . . ?
C26 C27 H27 120.6 . . ?
C8 C7 H7B 117.6 . . ?
C8 C7 H7A 116.4 . . ?
C6 C7 H7A 116.4 . . ?
C6 C7 C8 127.2(7) . . ?
C6A C7 H7B 117.6 . . ?
C6A C7 C8 124.8(9) . . ?
C9 C8 C7 119.3(4) . . ?
C9 C8 C17 119.0(4) . . ?
C17 C8 C7 121.6(4) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.4(4) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(4) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 119.9(4) . . ?
C11 C12 C17 120.4(4) . . ?
C13 C12 C17 119.7(4) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.1(4) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.5(4) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.3(4) . . ?
C17 C16 H16 119.8 . . ?
C12 C17 C8 118.1(4) . . ?
C16 C17 C8 124.2(4) . . ?
C16 C17 C12 117.7(4) . . ?
C1 N1 C5 113.9(12) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.7(12) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 119.0 . . ?
C1 C2 C3 122.1(11) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 C4 110.6(17) . . ?
C2 C3 C6 120.8(9) . . ?
C4 C3 C6 127.8(17) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121(2) . . ?
C5 C4 H4 119.3 . . ?
N1 C5 C4 125.9(16) . . ?
N1 C5 H5 117.0 . . ?
C4 C5 H5 117.0 . . ?
C7 C6 C3 126.1(9) . . ?
C7 C6 H6 116.9 . . ?
C3 C6 H6 116.9 . . ?
C1A N1A C5A 116.3(18) . . ?
N1A C1A H1A 118.9 . . ?
N1A C1A C2A 122(2) . . ?
C2A C1A H1A 118.9 . . ?
C1A C2A H2A 118.1 . . ?
C3A C2A C1A 123.8(19) . . ?
C3A C2A H2A 118.1 . . ?
C2A C3A C4A 122(2) . . ?
C2A C3A C6A 122.2(15) . . ?
C6A C3A C4A 115(2) . . ?
C3A C4A H4A 120.2 . . ?
C5A C4A C3A 120(4) . . ?
C5A C4A H4A 120.2 . . ?
N1A C5A H5A 123.7 . . ?
C4A C5A N1A 113(3) . . ?
C4A C5A H5A 123.7 . . ?
C7 C6A C3A 127.6(14) . . ?
C7 C6A H6A 116.2 . . ?
C3A C6A H6A 116.2 . . ?
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
N2 C18 1.155(6) . ?
N3 C19 1.149(5) . ?
N4 C24 1.148(5) . ?
N5 C25 1.141(6) . ?
C18 C20 1.437(5) . ?
C19 C21 1.439(5) . ?
C20 C21 1.393(5) . ?
C20 C27 1.398(5) . ?
C21 C22 1.387(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.388(5) . ?
C23 C24 1.432(5) . ?
C23 C26 1.405(5) . ?
C25 C26 1.437(5) . ?
C26 C27 1.388(5) . ?
C27 H27 0.9300 . ?
C7 H7B 0.9300 . ?
C7 H7A 0.9300 . ?
C7 C8 1.444(6) . ?
C7 C6 1.296(12) . ?
C7 C6A 1.358(17) . ?
C8 C9 1.394(6) . ?
C8 C17 1.431(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.393(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.358(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.408(6) . ?
C12 C13 1.417(6) . ?
C12 C17 1.426(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.357(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.392(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.419(5) . ?
N1 C1 1.300(16) . ?
N1 C5 1.31(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.390(15) . ?
C2 H2 0.9300 . ?
C2 C3 1.404(15) . ?
C3 C4 1.41(3) . ?
C3 C6 1.440(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.34(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
N1A C1A 1.34(3) . ?
N1A C5A 1.80(4) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.40(2) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.33(2) . ?
C3A C4A 1.55(6) . ?
C3A C6A 1.47(2) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.36(4) . ?
C5A H5A 0.9300 . ?
C6A H6A 0.9300 . ?
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
C18 C20 C21 C19 0.3(6) . . . . ?
C18 C20 C21 C22 -179.6(4) . . . . ?
C18 C20 C27 C26 179.7(4) . . . . ?
C19 C21 C22 C23 -179.3(3) . . . . ?
C20 C21 C22 C23 0.6(5) . . . . ?
C21 C20 C27 C26 0.4(6) . . . . ?
C21 C22 C23 C24 179.7(3) . . . . ?
C21 C22 C23 C26 -0.9(5) . . . . ?
C22 C23 C26 C25 -178.5(4) . . . . ?
C22 C23 C26 C27 0.9(6) . . . . ?
C23 C26 C27 C20 -0.7(6) . . . . ?
C24 C23 C26 C25 1.0(6) . . . . ?
C24 C23 C26 C27 -179.6(4) . . . . ?
C25 C26 C27 C20 178.7(4) . . . . ?
C27 C20 C21 C19 179.6(4) . . . . ?
C27 C20 C21 C22 -0.3(6) . . . . ?
C7 C8 C9 C10 -179.6(4) . . . . ?
C7 C8 C17 C12 179.8(4) . . . . ?
C7 C8 C17 C16 -1.0(7) . . . . ?
C8 C7 C6 C3 -179.4(9) . . . . ?
C8 C7 C6A C3A -177.4(13) . . . . ?
C8 C9 C10 C11 -0.2(6) . . . . ?
C9 C8 C17 C12 1.2(6) . . . . ?
C9 C8 C17 C16 -179.6(4) . . . . ?
C9 C10 C11 C12 1.0(6) . . . . ?
C10 C11 C12 C13 179.6(4) . . . . ?
C10 C11 C12 C17 -0.8(6) . . . . ?
C11 C12 C13 C14 179.8(4) . . . . ?
C11 C12 C17 C8 -0.4(6) . . . . ?
C11 C12 C17 C16 -179.6(4) . . . . ?
C12 C13 C14 C15 -0.2(6) . . . . ?
C13 C12 C17 C8 179.3(4) . . . . ?
C13 C12 C17 C16 0.0(6) . . . . ?
C13 C14 C15 C16 0.0(7) . . . . ?
C14 C15 C16 C17 0.2(7) . . . . ?
C15 C16 C17 C8 -179.5(4) . . . . ?
C15 C16 C17 C12 -0.2(6) . . . . ?
C17 C8 C9 C10 -0.9(6) . . . . ?
C17 C12 C13 C14 0.1(6) . . . . ?
N1 C1 C2 C3 2(3) . . . . ?
C1 N1 C5 C4 -17(2) . . . . ?
C1 C2 C3 C4 -9(2) . . . . ?
C1 C2 C3 C6 179.7(15) . . . . ?
C2 C3 C4 C5 4(3) . . . . ?
C2 C3 C6 C7 174.8(13) . . . . ?
C3 C4 C5 N1 9(3) . . . . ?
C4 C3 C6 C7 6(2) . . . . ?
C5 N1 C1 C2 11(3) . . . . ?
C6 C7 C8 C9 18.3(10) . . . . ?
C6 C7 C8 C17 -160.2(8) . . . . ?
C6 C3 C4 C5 174.4(14) . . . . ?
N1A C1A C2A C3A -9(4) . . . . ?
C1A N1A C5A C4A 18(3) . . . . ?
C1A C2A C3A C4A 15(4) . . . . ?
C1A C2A C3A C6A -173(2) . . . . ?
C2A C3A C4A C5A -1(4) . . . . ?
C2A C3A C6A C7 175(2) . . . . ?
C3A C4A C5A N1A -14(3) . . . . ?
C4A C3A C6A C7 -13(3) . . . . ?
C5A N1A C1A C2A -7(3) . . . . ?
C6A C7 C8 C9 -17.9(12) . . . . ?
C6A C7 C8 C17 163.5(10) . . . . ?
C6A C3A C4A C5A -173(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 0.000 0.000 0.500 62.2 27.4 ?
2 0.000 0.500 1.000 62.2 27.4 ?
