#------------------------------------------------------------------------------
#$Date: 2024-04-19 07:10:20 +0300 (Fri, 19 Apr 2024) $
#$Revision: 291286 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/14/1571463.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_1571463
loop_
_publ_author_name
'Pragya, Pragya'
'Rangan, Krishnan'
'Khungar, Bharti'
_publ_section_title
;
 Detection of TNP and Sulfite Ion in Aqueous Medium by Pyrazinium-based
 Chemosensor
;
_journal_name_full               'Sensors & Diagnostics'
_journal_paper_doi               10.1039/D3SD00345K
_journal_year                    2024
_chemical_formula_moiety         'C6 H2 N3 O7, C23 H19 N2'
_chemical_formula_sum            'C29 H21 N5 O7'
_chemical_formula_weight         551.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-01-22
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-07-10 deposited with the CCDC.	2024-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.3710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.3755(2)
_cell_length_b                   19.6061(2)
_cell_length_c                   15.0107(2)
_cell_measurement_reflns_used    9445
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      79.4350
_cell_measurement_theta_min      4.9570
_cell_volume                     4975.02(10)
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  27.00   0.50    5.00    --    0.00  37.00 -90.00   62
  2  ω    -33.00  19.00   0.50    5.00    --    0.00 -37.00  30.00  104
  3  ω    -22.00  42.00   0.50    5.00    --    0.00  57.00-120.00  128
  4  ω     33.00  73.00   0.50    5.00    --    0.00  37.00 -60.00   80
  5  ω     42.00  70.00   0.50    5.00    --    0.00  37.00 -90.00   56
  6  ω     63.00 118.00   0.50   20.00    --  107.20 -61.00  60.00  110
  7  ω     47.00 125.00   0.50   20.00    --  107.20 -30.00  90.00  156
  8  ω     19.00 135.00   0.50   20.00    --  107.20 -15.00 120.00  232
  9  ω    117.00 194.00   0.50   20.00    --  107.20  30.00  90.00  154
 10  ω     65.00 128.00   0.50   20.00    --  107.20 -77.00  90.00  126
 11  ω     92.00 140.00   0.50   20.00    --  107.20 -82.00 120.00   96
 12  ω     18.00  51.00   0.50   20.00    --  107.20 -77.00  90.00   66
 13  ω     21.00 126.00   0.50   20.00    --  107.20 -30.00 -60.00  210
 14  ω     30.00  60.00   0.50   20.00    --  107.20 -82.00 120.00   60
 15  ω     70.00 111.00   0.50   20.00    --  107.20 -61.00-180.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0209584000
_diffrn_orient_matrix_UB_12      -0.0762910000
_diffrn_orient_matrix_UB_13      -0.0117952000
_diffrn_orient_matrix_UB_21      -0.0178788000
_diffrn_orient_matrix_UB_22      0.0083609000
_diffrn_orient_matrix_UB_23      -0.1048322000
_diffrn_orient_matrix_UB_31      0.0868786000
_diffrn_orient_matrix_UB_32      -0.0167531000
_diffrn_orient_matrix_UB_33      0.0011381000
_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  0.0248
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15324
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.939
_diffrn_reflns_theta_min         3.452
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73586
_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            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       block
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.00015(3)
_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   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0522P)²+8.8677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1412
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4806
_reflns_number_total             5281
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sd00345k2.cif
_cod_data_source_block           exp_967-bk-8836_autored
_cod_database_code               1571463
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C29 H21 N5 O7'
_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   0.915
_shelx_estimated_absorpt_t_min   0.884
_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:
 C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C26(H26), C28(H28)
;
_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 2.699
_oxdiff_exptl_absorpt_empirical_full_min 0.663
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.83730(8) 0.45300(7) 0.64178(10) 0.0355(3) Uani 1 1 d . . . . .
O2 O 0.87124(15) 0.32103(11) 0.6739(3) 0.1482(17) Uani 1 1 d . . . . .
O3 O 0.96321(15) 0.28036(10) 0.62232(19) 0.0890(8) Uani 1 1 d . . . . .
O4 O 1.18382(10) 0.41574(12) 0.59831(16) 0.0779(7) Uani 1 1 d . . . . .
O5 O 1.16495(10) 0.52372(13) 0.56884(12) 0.0660(6) Uani 1 1 d . . . . .
O6 O 0.92485(11) 0.63274(8) 0.60039(14) 0.0586(5) Uani 1 1 d . . . . .
O7 O 0.86962(9) 0.58561(8) 0.70019(11) 0.0442(4) Uani 1 1 d . . . . .
N1 N 0.53968(9) 0.50294(8) 0.40905(10) 0.0268(3) Uani 1 1 d . . . . .
N2 N 0.64559(9) 0.40346(8) 0.47937(10) 0.0284(3) Uani 1 1 d . . . . .
N3 N 0.92868(11) 0.32835(9) 0.64500(15) 0.0480(5) Uani 1 1 d . . . . .
N4 N 1.14290(11) 0.46762(13) 0.59120(13) 0.0519(5) Uani 1 1 d . . . . .
N5 N 0.91176(9) 0.58318(8) 0.64541(12) 0.0343(4) Uani 1 1 d . . . . .
C1 C 0.52209(10) 0.43738(9) 0.38823(12) 0.0266(4) Uani 1 1 d . . . . .
C2 C 0.57576(11) 0.38597(9) 0.42462(13) 0.0290(4) Uani 1 1 d . . . . .
H2 H 0.563120 0.339424 0.410896 0.035 Uiso 1 1 calc R U . . .
C3 C 0.66489(11) 0.46865(9) 0.49962(13) 0.0287(4) Uani 1 1 d . . . . .
H3 H 0.714845 0.480232 0.537718 0.034 Uiso 1 1 calc R U . . .
C4 C 0.60981(10) 0.51942(9) 0.46340(12) 0.0262(4) Uani 1 1 d . . . . .
C5 C 0.44401(10) 0.42211(9) 0.32758(12) 0.0282(4) Uani 1 1 d . . . . .
C6 C 0.39234(11) 0.47577(10) 0.29465(13) 0.0332(4) Uani 1 1 d . . . . .
H6 H 0.408334 0.521472 0.309756 0.040 Uiso 1 1 calc R U . . .
C7 C 0.31796(12) 0.46270(11) 0.24015(14) 0.0389(5) Uani 1 1 d . . . . .
H7 H 0.283038 0.499428 0.218235 0.047 Uiso 1 1 calc R U . . .
C8 C 0.29425(12) 0.39606(11) 0.21742(14) 0.0386(5) Uani 1 1 d . . . . .
H8 H 0.242810 0.387173 0.180954 0.046 Uiso 1 1 calc R U . . .
C9 C 0.34558(12) 0.34259(11) 0.24789(14) 0.0364(4) Uani 1 1 d . . . . .
H9 H 0.329750 0.297072 0.231298 0.044 Uiso 1 1 calc R U . . .
C10 C 0.42014(11) 0.35539(10) 0.30265(13) 0.0318(4) Uani 1 1 d . . . . .
H10 H 0.455207 0.318531 0.323346 0.038 Uiso 1 1 calc R U . . .
C11 C 0.62618(10) 0.59233(9) 0.48446(12) 0.0276(4) Uani 1 1 d . . . . .
C12 C 0.69818(11) 0.61356(10) 0.53981(13) 0.0317(4) Uani 1 1 d . . . . .
H12 H 0.738194 0.580908 0.562996 0.038 Uiso 1 1 calc R U . . .
C13 C 0.71170(12) 0.68187(10) 0.56118(15) 0.0374(4) Uani 1 1 d . . . . .
H13 H 0.760945 0.695851 0.598782 0.045 Uiso 1 1 calc R U . . .
C14 C 0.65361(12) 0.72999(10) 0.52790(15) 0.0391(5) Uani 1 1 d . . . . .
H14 H 0.662917 0.776824 0.542782 0.047 Uiso 1 1 calc R U . . .
C15 C 0.58192(12) 0.70940(10) 0.47285(15) 0.0384(5) Uani 1 1 d . . . . .
H15 H 0.542049 0.742288 0.450179 0.046 Uiso 1 1 calc R U . . .
C16 C 0.56797(11) 0.64126(10) 0.45064(14) 0.0327(4) Uani 1 1 d . . . . .
H16 H 0.518852 0.627655 0.412394 0.039 Uiso 1 1 calc R U . . .
C17 C 0.70252(11) 0.34820(10) 0.52098(14) 0.0339(4) Uani 1 1 d . . . . .
H17A H 0.756454 0.367478 0.540636 0.041 Uiso 1 1 calc R U . . .
H17B H 0.703479 0.312430 0.474705 0.041 Uiso 1 1 calc R U . . .
C18 C 0.67825(11) 0.31726(9) 0.60215(14) 0.0322(4) Uani 1 1 d . . . . .
C19 C 0.63643(14) 0.25674(11) 0.59370(16) 0.0448(5) Uani 1 1 d . . . . .
H19 H 0.624502 0.233252 0.536807 0.054 Uiso 1 1 calc R U . . .
C20 C 0.61175(15) 0.23011(12) 0.66854(17) 0.0515(6) Uani 1 1 d . . . . .
H20 H 0.583012 0.188492 0.662354 0.062 Uiso 1 1 calc R U . . .
C21 C 0.62857(14) 0.26345(12) 0.75093(17) 0.0458(5) Uani 1 1 d . . . . .
H21 H 0.610656 0.245499 0.801343 0.055 Uiso 1 1 calc R U . . .
C22 C 0.67180(14) 0.32342(12) 0.76049(16) 0.0439(5) Uani 1 1 d . . . . .
H22 H 0.684142 0.346335 0.817794 0.053 Uiso 1 1 calc R U . . .
C23 C 0.69713(12) 0.35011(10) 0.68656(15) 0.0380(4) Uani 1 1 d . . . . .
H23 H 0.727429 0.390915 0.693596 0.046 Uiso 1 1 calc R U . . .
C24 C 0.90793(10) 0.45568(9) 0.63896(12) 0.0283(4) Uani 1 1 d . . . . .
C25 C 0.95841(11) 0.39656(10) 0.63465(14) 0.0336(4) Uani 1 1 d . . . . .
C26 C 1.03344(12) 0.40064(11) 0.62012(14) 0.0377(5) Uani 1 1 d . . . . .
H26 H 1.063202 0.360346 0.617508 0.045 Uiso 1 1 calc R U . . .
C27 C 1.06524(11) 0.46367(12) 0.60937(13) 0.0368(5) Uani 1 1 d . . . . .
C28 C 1.02368(11) 0.52344(11) 0.61584(12) 0.0329(4) Uani 1 1 d . . . . .
H28 H 1.046125 0.566603 0.608132 0.039 Uiso 1 1 calc R U . . .
C29 C 0.95020(10) 0.51913(9) 0.63344(12) 0.0274(4) Uani 1 1 d . . . . .
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
C4 N1 C1 119.95(15) . . ?
C2 N2 C17 119.01(15) . . ?
C3 N2 C2 121.75(15) . . ?
C3 N2 C17 119.21(16) . . ?
O2 N3 O3 121.6(2) . . ?
O2 N3 C25 120.0(2) . . ?
O3 N3 C25 118.3(2) . . ?
O4 N4 O5 123.3(2) . . ?
O4 N4 C27 119.1(2) . . ?
O5 N4 C27 117.5(2) . . ?
O6 N5 C29 117.68(17) . . ?
O7 N5 O6 123.56(18) . . ?
O7 N5 C29 118.75(16) . . ?
N1 C1 C2 120.34(17) . . ?
N1 C1 C5 117.69(15) . . ?
C2 C1 C5 121.96(16) . . ?
N2 C2 C1 118.83(16) . . ?
N2 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
N2 C3 H3 120.7 . . ?
N2 C3 C4 118.54(17) . . ?
C4 C3 H3 120.7 . . ?
N1 C4 C3 120.57(16) . . ?
N1 C4 C11 117.81(15) . . ?
C3 C4 C11 121.62(16) . . ?
C6 C5 C1 119.23(17) . . ?
C10 C5 C1 121.85(16) . . ?
C10 C5 C6 118.92(17) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.37(18) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.18(19) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 119.97(19) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.07(19) . . ?
C10 C9 H9 120.0 . . ?
C5 C10 H10 119.8 . . ?
C9 C10 C5 120.46(18) . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C4 121.17(16) . . ?
C12 C11 C16 118.95(17) . . ?
C16 C11 C4 119.86(17) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.47(18) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.26(19) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.68(19) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.51(19) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 H16 119.9 . . ?
C15 C16 C11 120.12(19) . . ?
C15 C16 H16 119.9 . . ?
N2 C17 H17A 109.6 . . ?
N2 C17 H17B 109.6 . . ?
N2 C17 C18 110.26(15) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C19 C18 C17 120.76(19) . . ?
C19 C18 C23 119.30(19) . . ?
C23 C18 C17 119.94(18) . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.1(2) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.5(2) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.1(2) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 H23 119.9 . . ?
C22 C23 C18 120.1(2) . . ?
C22 C23 H23 119.9 . . ?
O1 C24 C25 125.18(17) . . ?
O1 C24 C29 123.70(16) . . ?
C29 C24 C25 111.00(15) . . ?
N3 C25 C24 119.47(17) . . ?
C26 C25 N3 116.37(18) . . ?
C26 C25 C24 124.16(18) . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.47(18) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 N4 119.3(2) . . ?
C26 C27 C28 121.22(18) . . ?
C28 C27 N4 119.5(2) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 119.01(18) . . ?
C29 C28 H28 120.5 . . ?
N5 C29 C24 118.61(15) . . ?
C28 C29 N5 116.60(16) . . ?
C28 C29 C24 124.78(17) . . ?
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 1.239(2) . ?
O2 N3 1.185(3) . ?
O3 N3 1.206(3) . ?
O4 N4 1.231(3) . ?
O5 N4 1.237(3) . ?
O6 N5 1.234(2) . ?
O7 N5 1.222(2) . ?
N1 C1 1.341(2) . ?
N1 C4 1.340(2) . ?
N2 C2 1.343(2) . ?
N2 C3 1.338(2) . ?
N2 C17 1.502(2) . ?
N3 C25 1.455(3) . ?
N4 C27 1.439(3) . ?
N5 C29 1.453(2) . ?
C1 C2 1.396(2) . ?
C1 C5 1.479(2) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.401(2) . ?
C4 C11 1.477(2) . ?
C5 C6 1.397(3) . ?
C5 C10 1.397(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(3) . ?
C11 C16 1.401(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(3) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.506(3) . ?
C18 C19 1.382(3) . ?
C18 C23 1.391(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.369(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.464(2) . ?
C24 C29 1.457(2) . ?
C25 C26 1.373(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(3) . ?
C27 C28 1.392(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.365(3) . ?
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 C24 C25 N3 -7.7(3) . . . . ?
O1 C24 C25 C26 171.52(19) . . . . ?
O1 C24 C29 N5 9.5(3) . . . . ?
O1 C24 C29 C28 -169.15(18) . . . . ?
O2 N3 C25 C24 -14.4(4) . . . . ?
O2 N3 C25 C26 166.3(3) . . . . ?
O3 N3 C25 C24 164.5(2) . . . . ?
O3 N3 C25 C26 -14.7(3) . . . . ?
O4 N4 C27 C26 -10.1(3) . . . . ?
O4 N4 C27 C28 169.83(19) . . . . ?
O5 N4 C27 C26 169.74(19) . . . . ?
O5 N4 C27 C28 -10.3(3) . . . . ?
O6 N5 C29 C24 -145.43(18) . . . . ?
O6 N5 C29 C28 33.3(3) . . . . ?
O7 N5 C29 C24 35.9(2) . . . . ?
O7 N5 C29 C28 -145.41(18) . . . . ?
N1 C1 C2 N2 -1.1(3) . . . . ?
N1 C1 C5 C6 0.1(2) . . . . ?
N1 C1 C5 C10 -179.49(16) . . . . ?
N1 C4 C11 C12 -179.37(16) . . . . ?
N1 C4 C11 C16 2.4(2) . . . . ?
N2 C3 C4 N1 -0.6(3) . . . . ?
N2 C3 C4 C11 178.56(16) . . . . ?
N2 C17 C18 C19 98.7(2) . . . . ?
N2 C17 C18 C23 -80.5(2) . . . . ?
N3 C25 C26 C27 179.76(18) . . . . ?
N4 C27 C28 C29 -179.76(17) . . . . ?
C1 N1 C4 C3 -0.7(2) . . . . ?
C1 N1 C4 C11 -179.82(15) . . . . ?
C1 C5 C6 C7 -177.95(18) . . . . ?
C1 C5 C10 C9 178.04(17) . . . . ?
C2 N2 C3 C4 0.9(3) . . . . ?
C2 N2 C17 C18 -78.9(2) . . . . ?
C2 C1 C5 C6 178.87(17) . . . . ?
C2 C1 C5 C10 -0.7(3) . . . . ?
C3 N2 C2 C1 -0.1(3) . . . . ?
C3 N2 C17 C18 99.4(2) . . . . ?
C3 C4 C11 C12 1.5(3) . . . . ?
C3 C4 C11 C16 -176.77(17) . . . . ?
C4 N1 C1 C2 1.5(2) . . . . ?
C4 N1 C1 C5 -179.69(15) . . . . ?
C4 C11 C12 C13 -178.03(17) . . . . ?
C4 C11 C16 C15 177.68(17) . . . . ?
C5 C1 C2 N2 -179.88(16) . . . . ?
C5 C6 C7 C8 -0.3(3) . . . . ?
C6 C5 C10 C9 -1.5(3) . . . . ?
C6 C7 C8 C9 -1.2(3) . . . . ?
C7 C8 C9 C10 1.3(3) . . . . ?
C8 C9 C10 C5 0.1(3) . . . . ?
C10 C5 C6 C7 1.6(3) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
C12 C11 C16 C15 -0.6(3) . . . . ?
C12 C13 C14 C15 -0.2(3) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C14 C15 C16 C11 0.6(3) . . . . ?
C16 C11 C12 C13 0.2(3) . . . . ?
C17 N2 C2 C1 178.15(16) . . . . ?
C17 N2 C3 C4 -177.33(16) . . . . ?
C17 C18 C19 C20 -177.5(2) . . . . ?
C17 C18 C23 C22 177.07(18) . . . . ?
C18 C19 C20 C21 0.0(4) . . . . ?
C19 C18 C23 C22 -2.2(3) . . . . ?
C19 C20 C21 C22 -1.3(4) . . . . ?
C20 C21 C22 C23 0.8(3) . . . . ?
C21 C22 C23 C18 0.9(3) . . . . ?
C23 C18 C19 C20 1.7(3) . . . . ?
C24 C25 C26 C27 0.5(3) . . . . ?
C25 C24 C29 N5 -174.23(16) . . . . ?
C25 C24 C29 C28 7.1(3) . . . . ?
C25 C26 C27 N4 -177.99(18) . . . . ?
C25 C26 C27 C28 2.1(3) . . . . ?
C26 C27 C28 C29 0.2(3) . . . . ?
C27 C28 C29 N5 176.09(16) . . . . ?
C27 C28 C29 C24 -5.3(3) . . . . ?
C29 C24 C25 N3 176.09(17) . . . . ?
C29 C24 C25 C26 -4.7(3) . . . . ?
