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#$Date: 2023-07-11 03:21:40 +0300 (Tue, 11 Jul 2023) $
#$Revision: 285133 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/25/7062578.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_7062578
loop_
_publ_author_name
'Sivadas, Deepanjaly K.'
'Gayathri, Parthasarathy'
'Ravi, Sasikala'
'Karthikeyan, Subramanian'
'Pannipara, Mehboobali'
'Al-Sehemi, Abdullah G.'
'Moon, Dohyun'
'Anthony, Savarimuthu Philip'
'Madhu, Vedichi'
_publ_section_title
;
 Distinct fluorescence state, mechanofluorochromism of terpyridine
 conjugated fluorophores and the reusable sensing of nitroaromatics in
 aqueous medium
;
_journal_issue                   27
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12770
_journal_page_last               12778
_journal_paper_doi               10.1039/D3NJ01235B
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C41 H29 N3'
_chemical_formula_sum            'C41 H29 N3'
_chemical_formula_weight         563.67
_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_method           SHELXL-2018/3
_audit_update_record
;
2022-05-20 deposited with the CCDC.	2023-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                100.57(3)
_cell_angle_beta                 108.39(3)
_cell_angle_gamma                92.60(3)
_cell_formula_units_Z            2
_cell_length_a                   10.174(2)
_cell_length_b                   12.366(3)
_cell_length_c                   12.944(3)
_cell_measurement_reflns_used    50000
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      33.548
_cell_measurement_theta_min      0.361
_cell_volume                     1509.8(7)
_computing_cell_refinement       'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_data_collection
'PAL BL2D-SMDC Program(Shin et.al, 2016)'
_computing_data_reduction        'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND 4(Putx&Brandenburg, 2014)'
_computing_publication_material  'publCIF(Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2018(Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018(Sheldrick, 2018)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.630
_diffrn_reflns_av_R_equivalents  0.0127
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14387
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        22.210
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.494
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            'pale yellows'
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.105
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0495
_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)+(0.0959P)²+0.1582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1526
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6276
_reflns_number_total             7229
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj01235b2.cif
_cod_data_source_block           SPA681
_cod_original_cell_volume        1509.8(6)
_cod_database_code               7062578
_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.
;
_shelx_estimated_absorpt_t_min   0.991
_shelx_estimated_absorpt_t_max   0.994
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
N1 N 0.52245(12) 0.31172(9) 1.11464(8) 0.0451(2) Uani 1 1 d . . . . .
N2 N 0.73653(10) 0.48919(7) 1.02474(7) 0.0359(2) Uani 1 1 d . . . . .
N3 N 0.88948(12) 0.60039(9) 0.84449(9) 0.0464(2) Uani 1 1 d . . . . .
C1 C 0.62085(12) 0.39188(9) 1.12320(9) 0.0369(2) Uani 1 1 d . . . . .
C2 C 0.70753(13) 0.45346(10) 1.22562(9) 0.0430(3) Uani 1 1 d . . . . .
H2 H 0.776064 0.508961 1.229249 0.052 Uiso 1 1 calc R U . . .
C3 C 0.69040(14) 0.43106(12) 1.32177(10) 0.0492(3) Uani 1 1 d . . . . .
H3 H 0.747483 0.471337 1.391835 0.059 Uiso 1 1 calc R U . . .
C4 C 0.58942(15) 0.34958(12) 1.31411(11) 0.0510(3) Uani 1 1 d . . . . .
H4 H 0.576264 0.332916 1.378394 0.061 Uiso 1 1 calc R U . . .
C5 C 0.50728(16) 0.29246(12) 1.20886(11) 0.0514(3) Uani 1 1 d . . . . .
H5 H 0.437319 0.237350 1.203540 0.062 Uiso 1 1 calc R U . . .
C6 C 0.86901(11) 0.58825(8) 0.93960(9) 0.0364(2) Uani 1 1 d . . . . .
C7 C 0.95621(13) 0.64602(9) 1.04375(10) 0.0419(3) Uani 1 1 d . . . . .
H7 H 0.941260 0.634644 1.109195 0.050 Uiso 1 1 calc R U . . .
C8 C 1.06499(14) 0.72030(10) 1.04881(11) 0.0479(3) Uani 1 1 d . . . . .
H8 H 1.123905 0.761235 1.117914 0.057 Uiso 1 1 calc R U . . .
C9 C 1.08627(14) 0.73379(10) 0.95206(12) 0.0487(3) Uani 1 1 d . . . . .
H9 H 1.159560 0.783705 0.953388 0.058 Uiso 1 1 calc R U . . .
C10 C 0.99621(15) 0.67144(11) 0.85236(12) 0.0506(3) Uani 1 1 d . . . . .
H10 H 1.011510 0.679875 0.786212 0.061 Uiso 1 1 calc R U . . .
C11 C 0.63483(11) 0.41276(9) 1.01701(9) 0.0354(2) Uani 1 1 d . . . . .
C12 C 0.54298(12) 0.35349(10) 0.91572(9) 0.0389(2) Uani 1 1 d . . . . .
H12 H 0.473112 0.300267 0.914284 0.047 Uiso 1 1 calc R U . . .
C13 C 0.55542(11) 0.37373(9) 0.81608(8) 0.0348(2) Uani 1 1 d . . . . .
C14 C 0.66182(12) 0.45243(9) 0.82435(9) 0.0357(2) Uani 1 1 d . . . . .
H14 H 0.674006 0.468982 0.759691 0.043 Uiso 1 1 calc R U . . .
C15 C 0.75103(11) 0.50713(8) 0.92955(9) 0.0350(2) Uani 1 1 d . . . . .
C16 C 0.45551(11) 0.31365(9) 0.70680(8) 0.0345(2) Uani 1 1 d . . . . .
C17 C 0.34902(13) 0.23756(10) 0.70311(9) 0.0417(3) Uani 1 1 d . . . . .
H17 H 0.342051 0.223478 0.770243 0.050 Uiso 1 1 calc R U . . .
C18 C 0.25253(13) 0.18164(9) 0.60346(9) 0.0399(2) Uani 1 1 d . . . . .
H18 H 0.181976 0.130299 0.604178 0.048 Uiso 1 1 calc R U . . .
C19 C 0.25865(11) 0.20036(9) 0.50295(8) 0.0352(2) Uani 1 1 d . . . . .
C20 C 0.36665(14) 0.27458(13) 0.50531(10) 0.0526(3) Uani 1 1 d . . . . .
H20 H 0.374657 0.287207 0.438004 0.063 Uiso 1 1 calc R U . . .
C21 C 0.46327(14) 0.33058(13) 0.60575(10) 0.0518(3) Uani 1 1 d . . . . .
H21 H 0.535062 0.380782 0.605105 0.062 Uiso 1 1 calc R U . . .
C22 C 0.15380(11) 0.13998(9) 0.39553(8) 0.0333(2) Uani 1 1 d . . . . .
C23 C 0.01500(11) 0.13882(8) 0.37825(8) 0.0314(2) Uani 1 1 d . . . . .
C24 C -0.03911(11) 0.21034(8) 0.45910(8) 0.0326(2) Uani 1 1 d . . . . .
C25 C 0.00632(12) 0.32325(9) 0.49588(9) 0.0386(2) Uani 1 1 d . . . . .
H25 H 0.068432 0.355866 0.466966 0.046 Uiso 1 1 calc R U . . .
C26 C -0.03919(14) 0.38786(10) 0.57467(10) 0.0467(3) Uani 1 1 d . . . . .
H26 H -0.007667 0.463780 0.598781 0.056 Uiso 1 1 calc R U . . .
C27 C -0.13049(15) 0.34126(12) 0.61781(10) 0.0525(3) Uani 1 1 d . . . . .
H27 H -0.158945 0.384768 0.672809 0.063 Uiso 1 1 calc R U . . .
C28 C -0.17991(16) 0.23036(12) 0.57983(12) 0.0539(3) Uani 1 1 d . . . . .
H28 H -0.243740 0.198697 0.607810 0.065 Uiso 1 1 calc R U . . .
C29 C -0.13519(13) 0.16533(10) 0.49999(10) 0.0432(3) Uani 1 1 d . . . . .
H29 H -0.170432 0.090241 0.473580 0.052 Uiso 1 1 calc R U . . .
C30 C 0.21586(11) 0.08015(9) 0.31416(9) 0.0355(2) Uani 1 1 d . . . . .
C31 C 0.33140(14) 0.02420(12) 0.35202(11) 0.0512(3) Uani 1 1 d . . . . .
H31 H 0.369908 0.025022 0.428446 0.061 Uiso 1 1 calc R U . . .
C32 C 0.39058(16) -0.03305(13) 0.27779(14) 0.0636(4) Uani 1 1 d . . . . .
H32 H 0.468659 -0.070548 0.304285 0.076 Uiso 1 1 calc R U . . .
C33 C 0.33501(16) -0.03479(12) 0.16588(13) 0.0598(4) Uani 1 1 d . . . . .
H33 H 0.374242 -0.074304 0.115760 0.072 Uiso 1 1 calc R U . . .
C34 C 0.22248(16) 0.02108(12) 0.12750(11) 0.0531(3) Uani 1 1 d . . . . .
H34 H 0.185129 0.020206 0.050987 0.064 Uiso 1 1 calc R U . . .
C35 C 0.16306(13) 0.07908(10) 0.20074(9) 0.0418(3) Uani 1 1 d . . . . .
H35 H 0.086557 0.117910 0.173498 0.050 Uiso 1 1 calc R U . . .
C36 C -0.09455(11) 0.06751(8) 0.28092(8) 0.0311(2) Uani 1 1 d . . . . .
C37 C -0.08216(12) -0.04332(9) 0.24208(9) 0.0361(2) Uani 1 1 d . . . . .
H37 H -0.002042 -0.074823 0.277310 0.043 Uiso 1 1 calc R U . . .
C38 C -0.18706(13) -0.10740(9) 0.15192(9) 0.0416(3) Uani 1 1 d . . . . .
H38 H -0.176565 -0.181506 0.125744 0.050 Uiso 1 1 calc R U . . .
C39 C -0.30681(13) -0.06318(10) 0.10031(9) 0.0435(3) Uani 1 1 d . . . . .
H39 H -0.377763 -0.107124 0.039608 0.052 Uiso 1 1 calc R U . . .
C40 C -0.32159(13) 0.04563(11) 0.13831(9) 0.0434(3) Uani 1 1 d . . . . .
H40 H -0.403008 0.075963 0.103659 0.052 Uiso 1 1 calc R U . . .
C41 C -0.21613(12) 0.11083(9) 0.22800(9) 0.0368(2) Uani 1 1 d . . . . .
H41 H -0.227053 0.185065 0.253209 0.044 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 0.0021 0.0012 '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 0.0044 0.0025 '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
C5 N1 C1 117.73(11) . . ?
C11 N2 C15 117.55(10) . . ?
C10 N3 C6 117.54(11) . . ?
N1 C1 C2 122.48(11) . . ?
N1 C1 C11 116.80(10) . . ?
C2 C1 C11 120.72(11) . . ?
C3 C2 C1 118.55(12) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C4 C3 C2 119.54(12) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 118.23(12) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 123.46(13) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
N3 C6 C7 122.19(11) . . ?
N3 C6 C15 116.88(10) . . ?
C7 C6 C15 120.90(11) . . ?
C8 C7 C6 118.75(12) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C9 C8 C7 119.48(12) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 117.91(12) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 H9 121.0 . . ?
N3 C10 C9 124.10(13) . . ?
N3 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
N2 C11 C12 123.15(10) . . ?
N2 C11 C1 117.26(10) . . ?
C12 C11 C1 119.59(11) . . ?
C11 C12 C13 119.57(11) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 117.16(10) . . ?
C14 C13 C16 122.41(10) . . ?
C12 C13 C16 120.42(10) . . ?
C13 C14 C15 119.65(10) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
N2 C15 C14 122.89(11) . . ?
N2 C15 C6 116.91(10) . . ?
C14 C15 C6 120.20(10) . . ?
C17 C16 C21 117.12(10) . . ?
C17 C16 C13 120.17(10) . . ?
C21 C16 C13 122.71(11) . . ?
C18 C17 C16 121.95(11) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C19 C18 C17 120.85(11) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 117.80(10) . . ?
C18 C19 C22 120.62(10) . . ?
C20 C19 C22 121.57(10) . . ?
C19 C20 C21 121.06(11) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C20 121.19(12) . . ?
C16 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C23 C22 C30 124.56(10) . . ?
C23 C22 C19 121.15(9) . . ?
C30 C22 C19 114.25(9) . . ?
C22 C23 C36 124.00(9) . . ?
C22 C23 C24 121.17(9) . . ?
C36 C23 C24 114.83(9) . . ?
C29 C24 C25 118.34(10) . . ?
C29 C24 C23 120.61(10) . . ?
C25 C24 C23 121.05(10) . . ?
C26 C25 C24 120.72(12) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C27 C26 C25 120.34(12) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 119.72(11) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C29 120.07(13) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C24 C29 C28 120.72(12) . . ?
C24 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C35 118.21(11) . . ?
C31 C30 C22 119.49(10) . . ?
C35 C30 C22 122.30(10) . . ?
C30 C31 C32 120.65(13) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C33 C32 C31 120.12(14) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 119.92(12) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.52(13) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C30 120.55(12) . . ?
C34 C35 H35 119.7 . . ?
C30 C35 H35 119.7 . . ?
C41 C36 C37 118.09(10) . . ?
C41 C36 C23 119.59(9) . . ?
C37 C36 C23 122.29(9) . . ?
C38 C37 C36 120.61(10) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C39 C38 C37 120.56(11) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C38 119.63(11) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 120.15(11) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C36 120.93(10) . . ?
C40 C41 H41 119.5 . . ?
C36 C41 H41 119.5 . . ?
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
N1 C5 1.3380(17) . ?
N1 C1 1.3405(17) . ?
N2 C11 1.3362(16) . ?
N2 C15 1.3421(15) . ?
N3 C10 1.3313(18) . ?
N3 C6 1.3447(16) . ?
C1 C2 1.3951(16) . ?
C1 C11 1.4921(16) . ?
C2 C3 1.3838(18) . ?
C2 H2 0.9400 . ?
C3 C4 1.373(2) . ?
C3 H3 0.9400 . ?
C4 C5 1.389(2) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C6 C7 1.3962(17) . ?
C6 C15 1.4861(17) . ?
C7 C8 1.3831(19) . ?
C7 H7 0.9400 . ?
C8 C9 1.374(2) . ?
C8 H8 0.9400 . ?
C9 C10 1.387(2) . ?
C9 H9 0.9400 . ?
C10 H10 0.9400 . ?
C11 C12 1.3935(16) . ?
C12 C13 1.4002(15) . ?
C12 H12 0.9400 . ?
C13 C14 1.3870(17) . ?
C13 C16 1.4916(15) . ?
C14 C15 1.4008(16) . ?
C14 H14 0.9400 . ?
C16 C17 1.3857(17) . ?
C16 C21 1.3875(16) . ?
C17 C18 1.3849(16) . ?
C17 H17 0.9400 . ?
C18 C19 1.3821(15) . ?
C18 H18 0.9400 . ?
C19 C20 1.3885(18) . ?
C19 C22 1.4965(15) . ?
C20 C21 1.3920(18) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?
C22 C23 1.3572(15) . ?
C22 C30 1.4937(14) . ?
C23 C36 1.4914(15) . ?
C23 C24 1.4995(13) . ?
C24 C29 1.3894(16) . ?
C24 C25 1.3960(16) . ?
C25 C26 1.3876(16) . ?
C25 H25 0.9400 . ?
C26 C27 1.380(2) . ?
C26 H26 0.9400 . ?
C27 C28 1.382(2) . ?
C27 H27 0.9400 . ?
C28 C29 1.3952(17) . ?
C28 H28 0.9400 . ?
C29 H29 0.9400 . ?
C30 C31 1.3911(17) . ?
C30 C35 1.3924(16) . ?
C31 C32 1.3932(18) . ?
C31 H31 0.9400 . ?
C32 C33 1.374(2) . ?
C32 H32 0.9400 . ?
C33 C34 1.369(2) . ?
C33 H33 0.9400 . ?
C34 C35 1.3892(16) . ?
C34 H34 0.9400 . ?
C35 H35 0.9400 . ?
C36 C41 1.3952(15) . ?
C36 C37 1.3963(14) . ?
C37 C38 1.3882(17) . ?
C37 H37 0.9400 . ?
C38 C39 1.3823(18) . ?
C38 H38 0.9400 . ?
C39 C40 1.3774(18) . ?
C39 H39 0.9400 . ?
C40 C41 1.3933(17) . ?
C40 H40 0.9400 . ?
C41 H41 0.9400 . ?
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
C5 N1 C1 C2 0.94(18) . . . . ?
C5 N1 C1 C11 -179.33(11) . . . . ?
N1 C1 C2 C3 -0.35(18) . . . . ?
C11 C1 C2 C3 179.94(10) . . . . ?
C1 C2 C3 C4 -0.03(18) . . . . ?
C2 C3 C4 C5 -0.2(2) . . . . ?
C1 N1 C5 C4 -1.2(2) . . . . ?
C3 C4 C5 N1 0.8(2) . . . . ?
C10 N3 C6 C7 -0.85(17) . . . . ?
C10 N3 C6 C15 -178.91(10) . . . . ?
N3 C6 C7 C8 1.73(17) . . . . ?
C15 C6 C7 C8 179.71(10) . . . . ?
C6 C7 C8 C9 -1.29(17) . . . . ?
C7 C8 C9 C10 0.07(18) . . . . ?
C6 N3 C10 C9 -0.5(2) . . . . ?
C8 C9 C10 N3 0.9(2) . . . . ?
C15 N2 C11 C12 -1.32(15) . . . . ?
C15 N2 C11 C1 178.98(8) . . . . ?
N1 C1 C11 N2 -177.19(9) . . . . ?
C2 C1 C11 N2 2.54(15) . . . . ?
N1 C1 C11 C12 3.09(15) . . . . ?
C2 C1 C11 C12 -177.18(10) . . . . ?
N2 C11 C12 C13 -0.20(16) . . . . ?
C1 C11 C12 C13 179.49(9) . . . . ?
C11 C12 C13 C14 0.73(15) . . . . ?
C11 C12 C13 C16 -178.15(9) . . . . ?
C12 C13 C14 C15 0.22(15) . . . . ?
C16 C13 C14 C15 179.09(9) . . . . ?
C11 N2 C15 C14 2.34(15) . . . . ?
C11 N2 C15 C6 -177.00(8) . . . . ?
C13 C14 C15 N2 -1.84(15) . . . . ?
C13 C14 C15 C6 177.48(9) . . . . ?
N3 C6 C15 N2 175.41(9) . . . . ?
C7 C6 C15 N2 -2.67(14) . . . . ?
N3 C6 C15 C14 -3.95(14) . . . . ?
C7 C6 C15 C14 177.97(9) . . . . ?
C14 C13 C16 C17 -178.52(10) . . . . ?
C12 C13 C16 C17 0.30(15) . . . . ?
C14 C13 C16 C21 1.21(17) . . . . ?
C12 C13 C16 C21 -179.97(11) . . . . ?
C21 C16 C17 C18 -1.02(18) . . . . ?
C13 C16 C17 C18 178.73(10) . . . . ?
C16 C17 C18 C19 -0.34(18) . . . . ?
C17 C18 C19 C20 1.71(18) . . . . ?
C17 C18 C19 C22 -179.78(10) . . . . ?
C18 C19 C20 C21 -1.8(2) . . . . ?
C22 C19 C20 C21 179.75(12) . . . . ?
C17 C16 C21 C20 1.0(2) . . . . ?
C13 C16 C21 C20 -178.77(12) . . . . ?
C19 C20 C21 C16 0.4(2) . . . . ?
C18 C19 C22 C23 52.10(15) . . . . ?
C20 C19 C22 C23 -129.45(13) . . . . ?
C18 C19 C22 C30 -125.90(11) . . . . ?
C20 C19 C22 C30 52.55(15) . . . . ?
C30 C22 C23 C36 7.12(16) . . . . ?
C19 C22 C23 C36 -170.67(9) . . . . ?
C30 C22 C23 C24 -173.67(9) . . . . ?
C19 C22 C23 C24 8.54(15) . . . . ?
C22 C23 C24 C29 -129.43(12) . . . . ?
C36 C23 C24 C29 49.84(13) . . . . ?
C22 C23 C24 C25 50.03(14) . . . . ?
C36 C23 C24 C25 -130.69(10) . . . . ?
C29 C24 C25 C26 2.53(16) . . . . ?
C23 C24 C25 C26 -176.94(10) . . . . ?
C24 C25 C26 C27 -0.08(18) . . . . ?
C25 C26 C27 C28 -1.9(2) . . . . ?
C26 C27 C28 C29 1.4(2) . . . . ?
C25 C24 C29 C28 -3.02(17) . . . . ?
C23 C24 C29 C28 176.45(11) . . . . ?
C27 C28 C29 C24 1.1(2) . . . . ?
C23 C22 C30 C31 -137.73(13) . . . . ?
C19 C22 C30 C31 40.19(15) . . . . ?
C23 C22 C30 C35 42.97(17) . . . . ?
C19 C22 C30 C35 -139.11(11) . . . . ?
C35 C30 C31 C32 -1.2(2) . . . . ?
C22 C30 C31 C32 179.45(13) . . . . ?
C30 C31 C32 C33 0.0(2) . . . . ?
C31 C32 C33 C34 0.9(2) . . . . ?
C32 C33 C34 C35 -0.5(2) . . . . ?
C33 C34 C35 C30 -0.8(2) . . . . ?
C31 C30 C35 C34 1.64(18) . . . . ?
C22 C30 C35 C34 -179.05(11) . . . . ?
C22 C23 C36 C41 -139.03(11) . . . . ?
C24 C23 C36 C41 41.72(13) . . . . ?
C22 C23 C36 C37 42.96(15) . . . . ?
C24 C23 C36 C37 -136.30(10) . . . . ?
C41 C36 C37 C38 1.27(15) . . . . ?
C23 C36 C37 C38 179.31(9) . . . . ?
C36 C37 C38 C39 -1.22(17) . . . . ?
C37 C38 C39 C40 0.43(18) . . . . ?
C38 C39 C40 C41 0.26(18) . . . . ?
C39 C40 C41 C36 -0.18(18) . . . . ?
C37 C36 C41 C40 -0.58(16) . . . . ?
C23 C36 C41 C40 -178.68(10) . . . . ?
