#------------------------------------------------------------------------------
#$Date: 2021-12-07 05:39:48 +0200 (Tue, 07 Dec 2021) $
#$Revision: 271193 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/09/7060971.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_7060971
loop_
_publ_author_name
'Zhou, Yuan'
'Liu, Tingting'
'Zheng, Shuang'
'Wang, Xinyuan'
'Zhang, Mei'
'Irfan, Majeed'
'Zhang, Yuanyuan'
'Wang, Hui'
'Zeng, Zhuo'
_publ_section_title
;
 A highly selective visual paper-based detector for hydrazine and MCL
 luminogens based on fluorinated-pyrrole-functionalized triphenylamine
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20173
_journal_page_last               20180
_journal_paper_doi               10.1039/D1NJ03642D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C29 H22 N2 O'
_chemical_formula_sum            'C29 H22 N2 O'
_chemical_formula_weight         414.48
_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
_audit_creation_date             2018-05-03
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2021-06-22 deposited with the CCDC.	2021-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                101.526(4)
_cell_angle_beta                 90.300(4)
_cell_angle_gamma                109.404(4)
_cell_formula_units_Z            2
_cell_length_a                   7.7989(4)
_cell_length_b                   9.2736(4)
_cell_length_c                   15.9266(8)
_cell_measurement_reflns_used    4106
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.4480
_cell_measurement_theta_min      5.1530
_cell_volume                     1061.34(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  74.00   1.00    1.90    --   40.84 -77.00 -90.00   98
  2  ω     49.00 138.00   1.00    7.60    --  108.22 -61.00-180.00   89
  3  ω     83.00 122.00   1.00    7.60    --  108.22-125.00-120.00   39
  4  ω     37.00 119.00   1.00    7.60    --  108.22-125.00  30.00   82
  5  ω     36.00  75.00   1.00    7.60    --  108.22-125.00-120.00   39
  6  ω     78.00 172.00   1.00    7.60    --  108.22  30.00 -90.00   94
  7  ω     99.00 143.00   1.00    7.60    --  108.22 125.00-180.00   44
  8  ω    106.00 176.00   1.00    7.60    --  108.22 125.00-150.00   70
  9  ω    101.00 177.00   1.00    7.60    --  108.22 125.00 -90.00   76
 10  ω     80.00 174.00   1.00    7.60    --  108.22  30.00   0.00   94
 11  ω    115.00 157.00   1.00    7.60    --  108.22 125.00 150.00   42
 12  ω   -113.00 -12.00   1.00    1.90    --  -40.84 -57.00  30.00  101
 13  ω   -112.00 -16.00   1.00    1.90    --  -40.84 -57.00 150.00   96
;
_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      -0.0993793000
_diffrn_orient_matrix_UB_12      0.0334030000
_diffrn_orient_matrix_UB_13      -0.0737912000
_diffrn_orient_matrix_UB_21      -0.0056075000
_diffrn_orient_matrix_UB_22      0.1513074000
_diffrn_orient_matrix_UB_23      0.0592499000
_diffrn_orient_matrix_UB_31      0.1849829000
_diffrn_orient_matrix_UB_32      0.0921718000
_diffrn_orient_matrix_UB_33      -0.0291332000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6113
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.640
_diffrn_reflns_theta_min         5.176
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (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    1.297
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0415
_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)+(0.0662P)²+0.2401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1164
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3687
_reflns_number_total             4066
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj03642d2.cif
_cod_data_source_block           18050301
_cod_depositor_comments
'Adding full bibliography for 7060971--7060972.cif.'
_cod_database_code               7060971
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N O'
_chemical_oxdiff_usercomment     TPAPLCHO
_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 98.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C24(H24), C2(H2), C22(H22), C5(H5), C3(H3), C6(H6), C9(H9),
 C19(H19), C21(H21), C11(H11), C10(H10), C13(H13), C15(H15), C12(H12), C31(H31),
  C27(H27), C18(H18), C29(H29), C17(H17), C28(H28), C16(H16)
;
_olex2_date_sample_data_collection 2018-05-03
_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 1.337
_oxdiff_exptl_absorpt_empirical_full_min 0.707
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
O32 O 0.24669(14) 0.23426(13) 0.35800(7) 0.0383(3) Uani 1 1 d . . . . .
N26 N -0.04185(15) 0.24831(12) 0.48385(7) 0.0244(2) Uani 1 1 d . . . . .
N7 N 1.01936(15) 0.27864(13) 0.84430(8) 0.0277(3) Uani 1 1 d . . . . .
C23 C 0.10618(17) 0.25598(15) 0.54014(8) 0.0230(3) Uani 1 1 d . . . . .
C4 C 0.55398(17) 0.27225(15) 0.70218(8) 0.0232(3) Uani 1 1 d . . . . .
C1 C 0.86433(17) 0.27459(15) 0.79741(8) 0.0240(3) Uani 1 1 d . . . . .
C20 C 0.39680(17) 0.26959(14) 0.64844(8) 0.0230(3) Uani 1 1 d . . . . .
C25 C 0.41327(18) 0.38672(15) 0.60251(8) 0.0246(3) Uani 1 1 d . . . . .
H25 H 0.5221 0.4705 0.6084 0.030 Uiso 1 1 calc R . . . .
C30 C -0.03812(19) 0.26117(14) 0.39845(8) 0.0261(3) Uani 1 1 d . . . . .
C8 C 1.04552(17) 0.14212(15) 0.86119(8) 0.0242(3) Uani 1 1 d . . . . .
C24 C 0.26999(18) 0.37961(15) 0.54838(8) 0.0248(3) Uani 1 1 d . . . . .
H24 H 0.2834 0.4575 0.5176 0.030 Uiso 1 1 calc R . . . .
C2 C 0.82538(18) 0.41252(15) 0.79908(8) 0.0256(3) Uani 1 1 d . . . . .
H2 H 0.9019 0.5065 0.8325 0.031 Uiso 1 1 calc R . . . .
C22 C 0.08379(17) 0.14157(14) 0.58759(8) 0.0238(3) Uani 1 1 d . . . . .
H22 H -0.0275 0.0611 0.5838 0.029 Uiso 1 1 calc R . . . .
C5 C 0.59224(18) 0.13487(15) 0.70162(8) 0.0253(3) Uani 1 1 d . . . . .
H5 H 0.5127 0.0404 0.6700 0.030 Uiso 1 1 calc R . . . .
C3 C 0.67496(17) 0.41093(15) 0.75177(8) 0.0245(3) Uani 1 1 d . . . . .
H3 H 0.6541 0.5044 0.7531 0.029 Uiso 1 1 calc R . . . .
C6 C 0.74466(18) 0.13531(15) 0.74659(8) 0.0259(3) Uani 1 1 d . . . . .
H6 H 0.7680 0.0424 0.7431 0.031 Uiso 1 1 calc R . . . .
C9 C 1.21845(18) 0.12891(16) 0.85604(8) 0.0269(3) Uani 1 1 d . . . . .
H9 H 1.3143 0.2087 0.8413 0.032 Uiso 1 1 calc R . . . .
C19 C 1.25747(18) 0.51006(16) 0.81507(9) 0.0285(3) Uani 1 1 d . . . . .
H19 H 1.2252 0.4734 0.7564 0.034 Uiso 1 1 calc R . . . .
C21 C 0.22901(18) 0.14832(14) 0.64071(8) 0.0241(3) Uani 1 1 d . . . . .
H21 H 0.2145 0.0707 0.6718 0.029 Uiso 1 1 calc R . . . .
C14 C 1.16449(17) 0.42477(15) 0.87320(9) 0.0258(3) Uani 1 1 d . . . . .
C11 C 1.10625(19) -0.12311(16) 0.89405(9) 0.0297(3) Uani 1 1 d . . . . .
H11 H 1.1260 -0.2117 0.9045 0.036 Uiso 1 1 calc R . . . .
C10 C 1.24844(18) -0.00253(17) 0.87275(9) 0.0293(3) Uani 1 1 d . . . . .
H10 H 1.3644 -0.0098 0.8696 0.035 Uiso 1 1 calc R . . . .
C13 C 0.90397(18) 0.02171(16) 0.88413(9) 0.0281(3) Uani 1 1 d . . . . .
H13 H 0.7886 0.0298 0.8891 0.034 Uiso 1 1 calc R . . . .
C15 C 1.21290(19) 0.48033(17) 0.96083(9) 0.0312(3) Uani 1 1 d . . . . .
H15 H 1.1505 0.4232 0.9998 0.037 Uiso 1 1 calc R . . . .
C12 C 0.93479(19) -0.11004(17) 0.89957(9) 0.0307(3) Uani 1 1 d . . . . .
H12 H 0.8391 -0.1905 0.9138 0.037 Uiso 1 1 calc R . . . .
C31 C 0.1039(2) 0.25378(16) 0.34219(9) 0.0314(3) Uani 1 1 d . . . . .
H31 H 0.0842 0.2654 0.2867 0.038 Uiso 1 1 calc R . . . .
C27 C -0.21250(19) 0.23450(16) 0.50867(10) 0.0307(3) Uani 1 1 d . . . . .
H27 H -0.2504 0.2245 0.5631 0.037 Uiso 1 1 calc R . . . .
C18 C 1.39914(19) 0.65065(17) 0.84497(10) 0.0323(3) Uani 1 1 d . . . . .
H18 H 1.4620 0.7077 0.8061 0.039 Uiso 1 1 calc R . . . .
C29 C -0.2109(2) 0.25489(15) 0.37199(10) 0.0318(3) Uani 1 1 d . . . . .
H29 H -0.2475 0.2612 0.3176 0.038 Uiso 1 1 calc R . . . .
C17 C 1.44725(18) 0.70628(17) 0.93252(11) 0.0339(3) Uani 1 1 d . . . . .
H17 H 1.5417 0.8005 0.9522 0.041 Uiso 1 1 calc R . . . .
C28 C -0.32014(19) 0.23757(16) 0.44086(10) 0.0331(3) Uani 1 1 d . . . . .
H28 H -0.4422 0.2296 0.4409 0.040 Uiso 1 1 calc R . . . .
C16 C 1.3543(2) 0.62105(18) 0.99035(10) 0.0356(3) Uani 1 1 d . . . . .
H16 H 1.3865 0.6579 1.0490 0.043 Uiso 1 1 calc R . . . .
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
C30 N26 C23 127.76(11) . . ?
C27 N26 C23 123.95(11) . . ?
C27 N26 C30 108.22(11) . . ?
C1 N7 C8 123.10(11) . . ?
C1 N7 C14 119.52(11) . . ?
C8 N7 C14 117.29(11) . . ?
C24 C23 N26 119.86(11) . . ?
C22 C23 N26 119.78(11) . . ?
C22 C23 C24 120.34(12) . . ?
C5 C4 C20 120.71(11) . . ?
C3 C4 C20 122.12(11) . . ?
C3 C4 C5 117.09(12) . . ?
N7 C1 C2 120.45(12) . . ?
C6 C1 N7 121.99(11) . . ?
C6 C1 C2 117.55(12) . . ?
C25 C20 C4 120.85(11) . . ?
C21 C20 C4 121.04(11) . . ?
C21 C20 C25 118.10(12) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 C20 120.94(12) . . ?
C24 C25 H25 119.5 . . ?
N26 C30 C31 127.29(12) . . ?
N26 C30 C29 107.06(12) . . ?
C29 C30 C31 124.78(13) . . ?
C9 C8 N7 119.18(12) . . ?
C13 C8 N7 121.99(12) . . ?
C13 C8 C9 118.83(12) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.87(11) . . ?
C25 C24 H24 120.1 . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.13(12) . . ?
C3 C2 H2 119.4 . . ?
C23 C22 H22 120.3 . . ?
C21 C22 C23 119.38(12) . . ?
C21 C22 H22 120.3 . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 122.03(12) . . ?
C6 C5 H5 119.0 . . ?
C4 C3 H3 119.2 . . ?
C2 C3 C4 121.51(12) . . ?
C2 C3 H3 119.2 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.65(12) . . ?
C5 C6 H6 119.7 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.49(12) . . ?
C10 C9 H9 119.8 . . ?
C14 C19 H19 120.2 . . ?
C14 C19 C18 119.68(14) . . ?
C18 C19 H19 120.2 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.30(11) . . ?
C22 C21 H21 119.4 . . ?
C19 C14 N7 120.97(13) . . ?
C19 C14 C15 119.92(13) . . ?
C15 C14 N7 119.11(12) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C12 C11 C10 119.27(13) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.37(12) . . ?
C11 C10 H10 119.8 . . ?
C8 C13 H13 119.9 . . ?
C12 C13 C8 120.23(12) . . ?
C12 C13 H13 119.9 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.15(14) . . ?
C16 C15 H15 119.9 . . ?
C11 C12 C13 120.80(13) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
O32 C31 C30 128.29(13) . . ?
O32 C31 H31 115.9 . . ?
C30 C31 H31 115.9 . . ?
N26 C27 H27 125.2 . . ?
N26 C27 C28 109.59(13) . . ?
C28 C27 H27 125.2 . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.39(13) . . ?
C17 C18 H18 119.8 . . ?
C30 C29 H29 125.8 . . ?
C30 C29 C28 108.42(13) . . ?
C28 C29 H29 125.8 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.82(13) . . ?
C16 C17 H17 120.1 . . ?
C27 C28 C29 106.72(12) . . ?
C27 C28 H28 126.6 . . ?
C29 C28 H28 126.6 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.04(14) . . ?
C17 C16 H16 120.0 . . ?
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
O32 C31 1.2190(19) . ?
N26 C23 1.4319(16) . ?
N26 C30 1.3885(17) . ?
N26 C27 1.3625(18) . ?
N7 C1 1.4036(16) . ?
N7 C8 1.4227(17) . ?
N7 C14 1.4337(17) . ?
C23 C24 1.3888(19) . ?
C23 C22 1.3878(18) . ?
C4 C20 1.4820(17) . ?
C4 C5 1.4001(18) . ?
C4 C3 1.3957(19) . ?
C1 C2 1.4049(18) . ?
C1 C6 1.4028(19) . ?
C20 C25 1.3991(18) . ?
C20 C21 1.3991(18) . ?
C25 H25 0.9300 . ?
C25 C24 1.3837(18) . ?
C30 C31 1.439(2) . ?
C30 C29 1.3889(19) . ?
C8 C9 1.3955(18) . ?
C8 C13 1.3955(19) . ?
C24 H24 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.3852(18) . ?
C22 H22 0.9300 . ?
C22 C21 1.3871(18) . ?
C5 H5 0.9300 . ?
C5 C6 1.3830(18) . ?
C3 H3 0.9300 . ?
C6 H6 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.3891(19) . ?
C19 H19 0.9300 . ?
C19 C14 1.388(2) . ?
C19 C18 1.392(2) . ?
C21 H21 0.9300 . ?
C14 C15 1.391(2) . ?
C11 H11 0.9300 . ?
C11 C10 1.388(2) . ?
C11 C12 1.384(2) . ?
C10 H10 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.3876(19) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(2) . ?
C12 H12 0.9300 . ?
C31 H31 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.375(2) . ?
C18 H18 0.9300 . ?
C18 C17 1.389(2) . ?
C29 H29 0.9300 . ?
C29 C28 1.394(2) . ?
C17 H17 0.9300 . ?
C17 C16 1.384(2) . ?
C28 H28 0.9300 . ?
C16 H16 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
N26 C23 C24 C25 -179.75(11) . . . . ?
N26 C23 C22 C21 178.79(11) . . . . ?
N26 C30 C31 O32 0.4(2) . . . . ?
N26 C30 C29 C28 -0.25(15) . . . . ?
N26 C27 C28 C29 -0.36(16) . . . . ?
N7 C1 C2 C3 178.68(12) . . . . ?
N7 C1 C6 C5 179.52(12) . . . . ?
N7 C8 C9 C10 179.57(12) . . . . ?
N7 C8 C13 C12 179.60(12) . . . . ?
N7 C14 C15 C16 179.41(12) . . . . ?
C23 N26 C30 C31 13.5(2) . . . . ?
C23 N26 C30 C29 -176.86(11) . . . . ?
C23 N26 C27 C28 177.24(11) . . . . ?
C23 C22 C21 C20 1.02(19) . . . . ?
C4 C20 C25 C24 176.19(11) . . . . ?
C4 C20 C21 C22 -177.17(11) . . . . ?
C4 C5 C6 C1 2.3(2) . . . . ?
C1 N7 C8 C9 139.53(13) . . . . ?
C1 N7 C8 C13 -41.51(19) . . . . ?
C1 N7 C14 C19 -60.59(17) . . . . ?
C1 N7 C14 C15 119.95(14) . . . . ?
C1 C2 C3 C4 1.5(2) . . . . ?
C20 C4 C5 C6 175.62(12) . . . . ?
C20 C4 C3 C2 -177.43(11) . . . . ?
C20 C25 C24 C23 0.94(19) . . . . ?
C25 C20 C21 C22 1.49(19) . . . . ?
C30 N26 C23 C24 50.60(18) . . . . ?
C30 N26 C23 C22 -130.80(13) . . . . ?
C30 N26 C27 C28 0.21(15) . . . . ?
C30 C29 C28 C27 0.38(16) . . . . ?
C8 N7 C1 C2 165.45(12) . . . . ?
C8 N7 C1 C6 -15.48(19) . . . . ?
C8 N7 C14 C19 116.09(14) . . . . ?
C8 N7 C14 C15 -63.37(17) . . . . ?
C8 C9 C10 C11 0.6(2) . . . . ?
C8 C13 C12 C11 1.2(2) . . . . ?
C24 C23 C22 C21 -2.62(18) . . . . ?
C2 C1 C6 C5 -1.39(19) . . . . ?
C22 C23 C24 C25 1.66(19) . . . . ?
C5 C4 C20 C25 -137.28(13) . . . . ?
C5 C4 C20 C21 41.34(17) . . . . ?
C5 C4 C3 C2 -0.63(19) . . . . ?
C3 C4 C20 C25 39.40(18) . . . . ?
C3 C4 C20 C21 -141.97(13) . . . . ?
C3 C4 C5 C6 -1.22(19) . . . . ?
C6 C1 C2 C3 -0.43(19) . . . . ?
C9 C8 C13 C12 -1.4(2) . . . . ?
C19 C14 C15 C16 -0.1(2) . . . . ?
C19 C18 C17 C16 0.3(2) . . . . ?
C21 C20 C25 C24 -2.48(19) . . . . ?
C14 N7 C1 C2 -18.07(18) . . . . ?
C14 N7 C1 C6 160.99(12) . . . . ?
C14 N7 C8 C9 -37.02(18) . . . . ?
C14 N7 C8 C13 141.94(13) . . . . ?
C14 C19 C18 C17 -0.3(2) . . . . ?
C14 C15 C16 C17 0.0(2) . . . . ?
C10 C11 C12 C13 0.0(2) . . . . ?
C13 C8 C9 C10 0.6(2) . . . . ?
C12 C11 C10 C9 -0.8(2) . . . . ?
C31 C30 C29 C28 169.71(13) . . . . ?
C27 N26 C23 C24 -125.83(14) . . . . ?
C27 N26 C23 C22 52.77(17) . . . . ?
C27 N26 C30 C31 -169.60(13) . . . . ?
C27 N26 C30 C29 0.03(14) . . . . ?
C18 C19 C14 N7 -179.27(12) . . . . ?
C18 C19 C14 C15 0.2(2) . . . . ?
C18 C17 C16 C15 -0.2(2) . . . . ?
C29 C30 C31 O32 -167.51(14) . . . . ?
