#------------------------------------------------------------------------------
#$Date: 2025-07-06 18:15:42 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300740 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/03/7250305.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_7250305
loop_
_publ_author_name
'Watanabe, Kosuke'
'Sugiyama, Haruki'
'Segawa, Yasutomo'
_publ_section_title
;
 Diverse tetracyanodihydrodipyrazinopyrazine clathrate crystals assembled
 from weak intermolecular interactions
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              3552
_journal_page_last               3559
_journal_paper_doi               10.1039/D5CE00289C
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         '2(C12 H10 O), C30 H22 N10'
_chemical_formula_sum            'C54 H42 N10 O2'
_chemical_formula_weight         862.97
_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             2025-02-12
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-03-10 deposited with the CCDC.	2025-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                112.246(8)
_cell_angle_beta                 95.182(6)
_cell_angle_gamma                103.220(7)
_cell_formula_units_Z            1
_cell_length_a                   9.6542(6)
_cell_length_b                   11.4847(10)
_cell_length_c                   11.5991(9)
_cell_measurement_reflns_used    2155
_cell_measurement_temperature    143.15
_cell_measurement_theta_max      25.3180
_cell_measurement_theta_min      3.2150
_cell_volume                     1136.24(18)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      143.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  28.00   0.50   24.88    --   12.51  57.00 -30.00   60
  2  ω    -39.00  44.00   0.50   24.88    --  -11.11  76.00-132.00  166
  3  ω     54.00  79.00   0.50   24.88    --   12.51  37.00-150.00   50
  4  ω     12.00  46.00   0.50   24.88    --   12.51  37.00-150.00   68
  5  ω     39.00  64.00   0.50   24.88    --   12.51 179.00-150.00   50
  6  ω     55.00  81.00   0.50   24.88    --   12.51 179.00-120.00   52
  7  ω    -90.00 -65.00   0.50   24.88    --  -11.11 179.00-120.00   50
  8  ω    -81.00 -44.00   0.50   24.88    --  -11.11 179.00 -90.00   74
  9  ω    -90.00 -65.00   0.50   24.88    --  -11.11 179.00  90.00   50
 10  ω    -85.00 -44.00   0.50   24.88    --  -11.11 179.00 120.00   82
 11  ω    -67.00  12.00   0.50   24.88    --  -11.11 -57.00 -60.00  158
 12  ω     62.00  90.00   0.50   24.88    --   12.51-179.00 120.00   56
 13  ω    -85.00  16.00   0.50   24.88    --  -11.11 -76.00 101.00  202
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1057
_diffrn_reflns_av_unetI/netI     0.1516
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15682
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         2.636
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       needle
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.2316
_refine_ls_R_factor_gt           0.1422
_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)+(0.0968P)²+1.0514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2521
_refine_ls_wR_factor_ref         0.2901
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2886
_reflns_number_total             5008
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00289c2.cif
_cod_data_source_block           TCDP-Ph2O
_cod_depositor_comments
'Adding full bibliography for 7250300--7250316.cif.'
_cod_original_cell_volume        1136.23(17)
_cod_database_code               7250305
_shelx_shelxl_version_number     2019/3
_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.
;
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C21(H21), C24(H24), C25(H25), C5(H5), C22(H22), C29(H29), C23(H23),
 C33(H33), C32(H32), C30(H30), C31(H31)
1.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C)
;
_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
;
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
O27 O 0.2010(4) 0.4823(4) 0.1346(4) 0.0407(10) Uani 1 1 d . . . . .
N16 N 0.2572(4) 0.5609(4) 0.4297(4) 0.0256(10) Uani 1 1 d . . . . .
N10 N 0.0673(4) 0.6292(4) 0.5144(4) 0.0277(10) Uani 1 1 d . . . . .
N13 N 0.1092(4) 0.2998(4) 0.3785(4) 0.0283(10) Uani 1 1 d . . . . .
N18 N 0.3379(5) 0.1388(4) 0.2183(5) 0.0457(13) Uani 1 1 d . . . . .
N20 N 0.5728(5) 0.5167(4) 0.3289(5) 0.0446(13) Uani 1 1 d . . . . .
C6 C 0.0747(5) 0.7907(5) 0.4255(5) 0.0262(12) Uani 1 1 d . . . . .
C11 C 0.1305(5) 0.5295(5) 0.4608(5) 0.0241(11) Uani 1 1 d . . . . .
C1 C 0.1293(5) 0.7600(4) 0.5222(5) 0.0248(12) Uani 1 1 d . . . . .
C3 C 0.3007(6) 0.9680(5) 0.6242(5) 0.0353(13) Uani 1 1 d . . . . .
H3 H 0.378530 1.028952 0.691474 0.042 Uiso 1 1 calc R U . . .
C12 C 0.0606(5) 0.3995(5) 0.4398(5) 0.0268(12) Uani 1 1 d . . . . .
C17 C 0.2936(6) 0.2235(5) 0.2727(5) 0.0327(13) Uani 1 1 d . . . . .
C2 C 0.2413(5) 0.8458(5) 0.6228(5) 0.0285(12) Uani 1 1 d . . . . .
C15 C 0.3115(5) 0.4593(5) 0.3726(5) 0.0271(12) Uani 1 1 d . . . . .
C26 C 0.2593(5) 0.5834(5) 0.1003(5) 0.0296(12) Uani 1 1 d . . . . .
C28 C 0.1698(5) 0.3521(5) 0.0493(5) 0.0311(12) Uani 1 1 d . . . . .
C21 C 0.2907(5) 0.7079(5) 0.1956(5) 0.0349(13) Uani 1 1 d . . . . .
H21 H 0.278140 0.718912 0.278963 0.042 Uiso 1 1 calc R U . . .
C14 C 0.2391(5) 0.3323(4) 0.3420(5) 0.0263(12) Uani 1 1 d . . . . .
C4 C 0.2510(6) 1.0049(5) 0.5313(5) 0.0342(13) Uani 1 1 d . . . . .
C24 C 0.3357(6) 0.6748(6) -0.0442(6) 0.0376(14) Uani 1 1 d . . . . .
H24 H 0.351562 0.664163 -0.126773 0.045 Uiso 1 1 calc R U . . .
C25 C 0.2845(5) 0.5653(5) -0.0209(5) 0.0338(13) Uani 1 1 d . . . . .
H25 H 0.266919 0.479641 -0.085789 0.041 Uiso 1 1 calc R U . . .
C19 C 0.4579(6) 0.4929(5) 0.3458(5) 0.0300(12) Uani 1 1 d . . . . .
C5 C 0.1377(6) 0.9164(5) 0.4344(5) 0.0314(12) Uani 1 1 d . . . . .
H5 H 0.101272 0.941948 0.371643 0.038 Uiso 1 1 calc R U . . .
C22 C 0.3398(6) 0.8155(6) 0.1705(6) 0.0387(14) Uani 1 1 d . . . . .
H22 H 0.357091 0.900966 0.235510 0.046 Uiso 1 1 calc R U . . .
C29 C 0.0296(6) 0.2740(6) 0.0167(5) 0.0387(14) Uani 1 1 d . . . . .
H29 H -0.045674 0.311138 0.046129 0.046 Uiso 1 1 calc R U . . .
C7 C 0.2909(6) 0.8075(5) 0.7264(5) 0.0384(14) Uani 1 1 d . . . . .
H7A H 0.209513 0.786937 0.766976 0.058 Uiso 1 1 calc R U . . .
H7B H 0.369537 0.880375 0.789808 0.058 Uiso 1 1 calc R U . . .
H7C H 0.325915 0.730176 0.689973 0.058 Uiso 1 1 calc R U . . .
C9 C -0.0442(6) 0.6930(6) 0.3146(5) 0.0414(14) Uani 1 1 d . . . . .
H9A H -0.010313 0.618033 0.266131 0.062 Uiso 1 1 calc R U . . .
H9B H -0.069442 0.735129 0.259561 0.062 Uiso 1 1 calc R U . . .
H9C H -0.129874 0.662622 0.346202 0.062 Uiso 1 1 calc R U . . .
C23 C 0.3644(5) 0.8004(6) 0.0504(6) 0.0411(15) Uani 1 1 d . . . . .
H23 H 0.400544 0.875046 0.033082 0.049 Uiso 1 1 calc R U . . .
C33 C 0.2796(6) 0.2985(6) 0.0051(5) 0.0412(14) Uani 1 1 d . . . . .
H33 H 0.376977 0.352469 0.027620 0.049 Uiso 1 1 calc R U . . .
C32 C 0.2471(6) 0.1675(6) -0.0710(6) 0.0452(15) Uani 1 1 d . . . . .
H32 H 0.321729 0.130322 -0.102076 0.054 Uiso 1 1 calc R U . . .
C30 C -0.0024(6) 0.1427(6) -0.0583(6) 0.0449(15) Uani 1 1 d . . . . .
H30 H -0.099468 0.088439 -0.079706 0.054 Uiso 1 1 calc R U . . .
C31 C 0.1059(7) 0.0894(6) -0.1026(6) 0.0485(16) Uani 1 1 d . . . . .
H31 H 0.083401 -0.001614 -0.155325 0.058 Uiso 1 1 calc R U . . .
C8 C 0.3217(8) 1.1397(6) 0.5377(7) 0.0550(18) Uani 1 1 d . . . . .
H8A H 0.358338 1.201807 0.626709 0.082 Uiso 1 1 calc R U . . .
H8B H 0.250100 1.168739 0.498387 0.082 Uiso 1 1 calc R U . . .
H8C H 0.402405 1.135936 0.492195 0.082 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
C26 O27 C28 121.0(4) . . ?
C11 N16 C15 115.4(4) . . ?
C11 N10 C1 121.3(4) . . ?
C11 N10 C12 118.5(4) . 2_566 ?
C12 N10 C1 120.2(4) 2_566 . ?
C12 N13 C14 115.1(4) . . ?
C1 C6 C5 116.5(5) . . ?
C1 C6 C9 122.4(5) . . ?
C5 C6 C9 121.1(5) . . ?
N16 C11 N10 117.6(4) . . ?
N16 C11 C12 121.6(4) . . ?
N10 C11 C12 120.8(4) . . ?
C6 C1 N10 117.7(5) . . ?
C2 C1 N10 118.5(5) . . ?
C2 C1 C6 123.8(5) . . ?
C2 C3 H3 118.8 . . ?
C2 C3 C4 122.4(5) . . ?
C4 C3 H3 118.8 . . ?
N13 C12 N10 116.6(4) . 2_566 ?
N13 C12 C11 123.1(4) . . ?
C11 C12 N10 120.3(4) . 2_566 ?
N18 C17 C14 179.2(5) . . ?
C1 C2 C7 120.8(5) . . ?
C3 C2 C1 116.7(5) . . ?
C3 C2 C7 122.5(5) . . ?
N16 C15 C14 123.4(4) . . ?
N16 C15 C19 116.4(4) . . ?
C14 C15 C19 120.2(4) . . ?
O27 C26 C25 124.2(5) . . ?
C21 C26 O27 115.2(5) . . ?
C21 C26 C25 120.6(5) . . ?
C29 C28 O27 118.8(4) . . ?
C29 C28 C33 120.1(5) . . ?
C33 C28 O27 120.9(5) . . ?
C26 C21 H21 119.9 . . ?
C22 C21 C26 120.3(5) . . ?
C22 C21 H21 119.9 . . ?
N13 C14 C17 115.9(4) . . ?
C15 C14 N13 121.1(4) . . ?
C15 C14 C17 123.0(4) . . ?
C3 C4 C8 119.8(5) . . ?
C5 C4 C3 118.5(5) . . ?
C5 C4 C8 121.6(6) . . ?
C25 C24 H24 119.3 . . ?
C25 C24 C23 121.4(5) . . ?
C23 C24 H24 119.3 . . ?
C26 C25 H25 120.9 . . ?
C24 C25 C26 118.3(5) . . ?
C24 C25 H25 120.9 . . ?
N20 C19 C15 176.9(6) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 C6 122.1(5) . . ?
C4 C5 H5 119.0 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.3(5) . . ?
C23 C22 H22 119.9 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.1(5) . . ?
C30 C29 H29 119.9 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C24 C23 H23 120.5 . . ?
C22 C23 C24 119.1(5) . . ?
C22 C23 H23 120.5 . . ?
C28 C33 H33 120.2 . . ?
C32 C33 C28 119.6(5) . . ?
C32 C33 H33 120.2 . . ?
C33 C32 H32 120.0 . . ?
C33 C32 C31 119.9(5) . . ?
C31 C32 H32 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(5) . . ?
C31 C30 H30 120.0 . . ?
C32 C31 H31 119.9 . . ?
C30 C31 C32 120.3(6) . . ?
C30 C31 H31 119.9 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
O27 C26 1.383(6) . ?
O27 C28 1.388(6) . ?
N16 C11 1.316(6) . ?
N16 C15 1.354(6) . ?
N10 C11 1.385(6) . ?
N10 C1 1.449(6) . ?
N10 C12 1.407(6) 2_566 ?
N13 C12 1.315(6) . ?
N13 C14 1.375(6) . ?
N18 C17 1.140(6) . ?
N20 C19 1.133(6) . ?
C6 C1 1.391(7) . ?
C6 C5 1.392(7) . ?
C6 C9 1.511(8) . ?
C11 C12 1.406(7) . ?
C1 C2 1.384(7) . ?
C3 H3 0.9500 . ?
C3 C2 1.383(7) . ?
C3 C4 1.384(8) . ?
C17 C14 1.449(7) . ?
C2 C7 1.504(8) . ?
C15 C14 1.357(7) . ?
C15 C19 1.470(7) . ?
C26 C21 1.379(7) . ?
C26 C25 1.394(7) . ?
C28 C29 1.369(7) . ?
C28 C33 1.387(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.366(7) . ?
C4 C5 1.378(8) . ?
C4 C8 1.513(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(7) . ?
C24 C23 1.387(8) . ?
C25 H25 0.9500 . ?
C5 H5 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.387(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.368(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C23 H23 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.367(8) . ?
C32 H32 0.9500 . ?
C32 C31 1.378(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.372(8) . ?
C31 H31 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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
O27 C26 C21 C22 -175.7(5) . . . . ?
O27 C26 C25 C24 176.4(5) . . . . ?
O27 C28 C29 C30 -174.2(5) . . . . ?
O27 C28 C33 C32 174.9(5) . . . . ?
N16 C11 C12 N10 173.5(5) . . . 2_566 ?
N16 C11 C12 N13 -6.2(8) . . . . ?
N16 C15 C14 N13 -6.1(8) . . . . ?
N16 C15 C14 C17 175.4(5) . . . . ?
N10 C11 C12 N10 -6.9(8) . . . 2_566 ?
N10 C11 C12 N13 173.4(5) . . . . ?
N10 C1 C2 C3 177.8(4) . . . . ?
N10 C1 C2 C7 -4.0(6) . . . . ?
C6 C1 C2 C3 -0.4(7) . . . . ?
C6 C1 C2 C7 177.7(4) . . . . ?
C11 N16 C15 C14 3.5(7) . . . . ?
C11 N16 C15 C19 -175.4(5) . . . . ?
C11 N10 C1 C6 94.8(5) . . . . ?
C11 N10 C1 C2 -83.6(6) . . . . ?
C1 N10 C11 N16 7.2(7) . . . . ?
C1 N10 C11 C12 -172.3(5) . . . . ?
C1 C6 C5 C4 1.9(7) . . . . ?
C3 C4 C5 C6 -1.7(7) . . . . ?
C12 N10 C11 N16 -173.6(4) 2_566 . . . ?
C12 N10 C11 C12 6.8(8) 2_566 . . . ?
C12 N10 C1 C6 -84.4(5) 2_566 . . . ?
C12 N10 C1 C2 97.3(5) 2_566 . . . ?
C12 N13 C14 C17 -179.1(5) . . . . ?
C12 N13 C14 C15 2.2(7) . . . . ?
C2 C3 C4 C5 0.3(7) . . . . ?
C2 C3 C4 C8 -179.4(5) . . . . ?
C15 N16 C11 N10 -177.2(4) . . . . ?
C15 N16 C11 C12 2.3(7) . . . . ?
C26 O27 C28 C29 -119.7(5) . . . . ?
C26 O27 C28 C33 65.3(7) . . . . ?
C26 C21 C22 C23 -2.8(8) . . . . ?
C28 O27 C26 C21 -177.4(4) . . . . ?
C28 O27 C26 C25 3.4(7) . . . . ?
C28 C29 C30 C31 -1.1(9) . . . . ?
C28 C33 C32 C31 -0.5(9) . . . . ?
C21 C26 C25 C24 -2.7(7) . . . . ?
C21 C22 C23 C24 1.3(8) . . . . ?
C14 N13 C12 N10 -176.1(4) . . . 2_566 ?
C14 N13 C12 C11 3.6(7) . . . . ?
C4 C3 C2 C1 0.7(7) . . . . ?
C4 C3 C2 C7 -177.4(5) . . . . ?
C25 C26 C21 C22 3.5(8) . . . . ?
C25 C24 C23 C22 -0.6(8) . . . . ?
C19 C15 C14 N13 172.8(5) . . . . ?
C19 C15 C14 C17 -5.7(8) . . . . ?
C5 C6 C1 N10 -179.1(4) . . . . ?
C5 C6 C1 C2 -0.8(6) . . . . ?
C29 C28 C33 C32 0.0(9) . . . . ?
C29 C30 C31 C32 0.6(10) . . . . ?
C9 C6 C1 N10 -0.5(6) . . . . ?
C9 C6 C1 C2 177.8(4) . . . . ?
C9 C6 C5 C4 -176.8(5) . . . . ?
C23 C24 C25 C26 1.2(8) . . . . ?
C33 C28 C29 C30 0.8(8) . . . . ?
C33 C32 C31 C30 0.2(9) . . . . ?
C8 C4 C5 C6 178.0(5) . . . . ?
