#------------------------------------------------------------------------------
#$Date: 2025-07-06 15:37:06 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300386 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/47/1574775.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_1574775
loop_
_publ_author_name
'Kumar, Ram'
'Singh, Bholey'
'Kakkar, Rita'
'Mittal, Avneesh'
'Pani, Balaram'
_publ_section_title
;
 Rhodamine-based turn-on fluorescent and colorimetric chemosensor for
 selective Pb²⁺ detection: insights from crystal structure,
 molecular docking, real sample analysis, and logic gate applications.
;
_journal_issue                   23
_journal_name_full
'Analytical methods : advancing methods and applications'
_journal_page_first              4812
_journal_page_last               4830
_journal_paper_doi               10.1039/d5ay00482a
_journal_volume                  17
_journal_year                    2025
_chemical_formula_sum            'C2.42 H2.12 N0.3 O0.12'
_chemical_formula_weight         37.44
_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-2016/4
_audit_update_record
;
2025-02-25 deposited with the CCDC.	2025-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.271(4)
_cell_angle_beta                 111.301(5)
_cell_angle_gamma                98.392(4)
_cell_formula_units_Z            33
_cell_length_a                   10.7014(6)
_cell_length_b                   13.0096(6)
_cell_length_c                   13.6186(7)
_cell_measurement_reflns_used    10803
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.4320
_cell_measurement_theta_min      3.4310
_cell_volume                     1744.12(17)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.801
_diffrn_measurement_device_type
'xtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.801
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22823
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.801
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.040
_diffrn_reflns_theta_min         3.053
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61611
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_description       'knife shape'
_exptl_crystal_F_000             652
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         8941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0718
_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)+(0.1246P)²+0.2260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2092
_refine_ls_wR_factor_ref         0.2292
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5838
_reflns_number_total             8941
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ay00482a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 1574775.cif.'
_cod_original_formula_sum        'C2.42 H2.12 N0.30 O0.12'
_cod_database_code               1574775
_shelx_shelxl_version_number     2016/4
_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.
;
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
O1 O 0.48095(15) 0.27286(11) 0.27345(11) 0.0633(4) Uani 1 1 d . . . . .
N1 N 0.11060(13) 0.33468(12) 0.09344(11) 0.0417(3) Uani 1 1 d . . . . .
N2 N 0.08236(14) 0.29005(12) 0.17589(11) 0.0437(3) Uani 1 1 d . . . . .
O2 O -0.09679(13) 0.36586(13) -0.02506(11) 0.0603(4) Uani 1 1 d . . . . .
N3 N 0.63168(18) 0.60797(14) 0.44597(13) 0.0604(4) Uani 1 1 d . . . . .
C1 C 0.25375(15) 0.33694(14) 0.09932(13) 0.0399(4) Uani 1 1 d . . . . .
C2 C 0.24117(18) 0.37889(14) -0.00714(13) 0.0436(4) Uani 1 1 d . . . . .
N4 N -0.12191(17) 0.12782(16) 0.54191(14) 0.0608(5) Uani 1 1 d . . . . .
C3 C -0.06196(17) 0.24382(15) 0.26976(14) 0.0452(4) Uani 1 1 d . . . . .
C4 C 0.28985(17) 0.22811(14) 0.10878(13) 0.0427(4) Uani 1 1 d . . . . .
C5 C -0.03353(17) 0.29227(15) 0.18257(14) 0.0470(4) Uani 1 1 d . . . . .
H1 H -0.098440 0.324337 0.132480 0.056 Uiso 1 1 calc R U . . .
C6 C 0.45744(17) 0.37392(14) 0.27104(14) 0.0448(4) Uani 1 1 d . . . . .
C7 C 0.10958(18) 0.39345(14) -0.06312(13) 0.0444(4) Uani 1 1 d . . . . .
C8 C 0.43425(19) 0.58004(15) 0.28153(15) 0.0506(4) Uani 1 1 d . . . . .
H2 H 0.424591 0.649806 0.283844 0.061 Uiso 1 1 calc R U . . .
C9 C 0.35245(16) 0.40881(14) 0.19032(13) 0.0408(4) Uani 1 1 d . . . . .
C10 C -0.00149(19) 0.13918(17) 0.42138(15) 0.0532(5) Uani 1 1 d . . . . .
H3 H 0.054932 0.095298 0.462814 0.064 Uiso 1 1 calc R U . . .
C11 C 0.54103(17) 0.54355(15) 0.36278(14) 0.0463(4) Uani 1 1 d . . . . .
N5 N 0.4077(2) -0.07041(15) 0.12878(18) 0.0718(5) Uani 1 1 d . . . . .
C12 C 0.34418(18) 0.51350(15) 0.19888(14) 0.0479(4) Uani 1 1 d . . . . .
H4 H 0.275104 0.540059 0.146788 0.057 Uiso 1 1 calc R U . . .
C13 C 0.54848(18) 0.43844(15) 0.35513(15) 0.0500(4) Uani 1 1 d . . . . .
H5 H 0.616054 0.410893 0.407623 0.060 Uiso 1 1 calc R U . . .
C14 C 0.02423(17) 0.36480(14) -0.00036(13) 0.0438(4) Uani 1 1 d . . . . .
C15 C 0.02130(18) 0.17837(16) 0.33522(15) 0.0510(4) Uani 1 1 d . . . . .
H6 H 0.093765 0.161165 0.319732 0.061 Uiso 1 1 calc R U . . .
C16 C 0.39972(18) 0.20292(15) 0.19155(14) 0.0472(4) Uani 1 1 d . . . . .
C17 C -0.17341(19) 0.26313(17) 0.29277(16) 0.0540(5) Uani 1 1 d . . . . .
H7 H -0.233789 0.302705 0.248332 0.065 Uiso 1 1 calc R U . . .
C18 C -0.19605(19) 0.22462(18) 0.38035(16) 0.0557(5) Uani 1 1 d . . . . .
H8 H -0.270768 0.239319 0.394167 0.067 Uiso 1 1 calc R U . . .
C19 C 0.2165(2) 0.14719(16) 0.03456(16) 0.0556(5) Uani 1 1 d . . . . .
H9 H 0.139958 0.159824 -0.021316 0.067 Uiso 1 1 calc R U . . .
C20 C -0.10883(18) 0.16428(16) 0.44808(15) 0.0504(4) Uani 1 1 d . . . . .
C00S C 0.3660(2) 0.02592(15) 0.12242(17) 0.0530(5) Uani 1 1 d . . . . .
C00T C 0.0723(2) 0.43045(18) -0.16356(15) 0.0604(5) Uani 1 1 d . . . . .
H10 H -0.016661 0.440127 -0.200951 0.072 Uiso 1 1 calc R U . . .
C00U C 0.3407(2) 0.40232(18) -0.04918(16) 0.0582(5) Uani 1 1 d . . . . .
H11 H 0.430009 0.393678 -0.011401 0.070 Uiso 1 1 calc R U . . .
C00V C 0.4379(2) 0.10563(16) 0.19842(17) 0.0556(5) Uani 1 1 d . . . . .
H12 H 0.513530 0.093304 0.255326 0.067 Uiso 1 1 calc R U . . .
C00W C 0.2511(2) 0.04935(17) 0.03925(17) 0.0595(5) Uani 1 1 d . . . . .
H13 H 0.198185 -0.002032 -0.012921 0.071 Uiso 1 1 calc R U . . .
C00X C 0.7275(2) 0.56681(19) 0.53718(16) 0.0606(5) Uani 1 1 d . . . . .
H14 H 0.682995 0.501602 0.551998 0.073 Uiso 1 1 calc R U . . .
H15 H 0.751058 0.615149 0.597928 0.073 Uiso 1 1 calc R U . . .
C00Y C 0.5213(3) -0.09166(19) 0.2196(2) 0.0749(7) Uani 1 1 d . . . . .
H16 H 0.512325 -0.166263 0.226666 0.090 Uiso 1 1 calc R U . . .
H17 H 0.516452 -0.059617 0.282257 0.090 Uiso 1 1 calc R U . . .
C00Z C 0.3034(3) 0.4391(2) -0.14946(18) 0.0687(6) Uani 1 1 d . . . . .
H18 H 0.368753 0.455272 -0.179389 0.082 Uiso 1 1 calc R U . . .
C010 C 0.1709(3) 0.4523(2) -0.20592(17) 0.0697(6) Uani 1 1 d . . . . .
H19 H 0.148337 0.476233 -0.273467 0.084 Uiso 1 1 calc R U . . .
C011 C 0.8558(2) 0.5483(2) 0.5242(2) 0.0811(7) Uani 1 1 d . . . . .
H20 H 0.833994 0.499276 0.465208 0.122 Uiso 1 1 calc R U . . .
H01B H 0.913025 0.521027 0.587126 0.122 Uiso 1 1 calc R U . . .
H01C H 0.902422 0.612795 0.511781 0.122 Uiso 1 1 calc R U . . .
C012 C 0.6537(3) 0.72057(19) 0.43850(19) 0.0719(6) Uani 1 1 d . . . . .
H01D H 0.622954 0.735520 0.364518 0.086 Uiso 1 1 calc R U . . .
H01E H 0.750446 0.746125 0.469556 0.086 Uiso 1 1 calc R U . . .
C013 C 0.3311(3) -0.1573(2) 0.0556(3) 0.1047(11) Uani 1 1 d . . . . .
H01F H 0.288485 -0.206295 0.091873 0.126 Uiso 1 1 calc R U . . .
H01G H 0.258821 -0.132118 -0.000964 0.126 Uiso 1 1 calc R U . . .
C014 C -0.0045(3) 0.1682(3) 0.63586(19) 0.0913(9) Uani 1 1 d . . . . .
C015 C -0.2493(3) 0.1366(3) 0.5539(3) 0.1078(12) Uani 1 1 d . . . . .
C C -0.1364(4) 0.1276(3) 0.7517(3) 0.1124(12) Uani 1 1 d . . . . .
C017 C 0.6586(3) -0.0540(3) 0.2157(3) 0.1013(10) Uani 1 1 d . . . . .
H01H H 0.665464 -0.085947 0.154607 0.152 Uiso 1 1 calc R U . . .
H01I H 0.727530 -0.072226 0.278231 0.152 Uiso 1 1 calc R U . . .
H01J H 0.670623 0.020243 0.211949 0.152 Uiso 1 1 calc R U . . .
C018 C -0.0082(3) 0.1160(3) 0.7343(2) 0.1057(11) Uani 1 1 d . . . . .
C019 C 0.4032(4) -0.2123(4) 0.0092(4) 0.157(2) Uani 1 1 d . . . . .
H01K H 0.431344 -0.169033 -0.038281 0.236 Uiso 1 1 calc R U . . .
H01L H 0.345322 -0.274347 -0.029076 0.236 Uiso 1 1 calc R U . . .
H01M H 0.481704 -0.230869 0.063633 0.236 Uiso 1 1 calc R U . . .
C01A C 0.5843(4) 0.7771(3) 0.4906(3) 0.1137(11) Uani 1 1 d . . . . .
H01N H 0.488092 0.754125 0.458787 0.171 Uiso 1 1 calc R U . . .
H01O H 0.603891 0.850337 0.482982 0.171 Uiso 1 1 calc R U . . .
H01P H 0.615245 0.763886 0.564217 0.171 Uiso 1 1 calc R U . . .
C01B C -0.2564(4) 0.0794(4) 0.6510(3) 0.1371(18) 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 0.0033 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
C16 O1 C6 119.00(13) . . ?
N2 N1 C14 129.86(14) . . ?
N2 N1 C1 115.09(12) . . ?
C14 N1 C1 114.40(13) . . ?
C5 N2 N1 119.71(15) . . ?
C11 N3 C00X 121.42(17) . . ?
C11 N3 C012 121.17(16) . . ?
C00X N3 C012 116.45(17) . . ?
N1 C1 C9 110.97(13) . . ?
N1 C1 C4 110.41(13) . . ?
C9 C1 C4 110.66(13) . . ?
N1 C1 C2 99.67(12) . . ?
C9 C1 C2 112.44(14) . . ?
C4 C1 C2 112.24(14) . . ?
C7 C2 C00U 120.62(17) . . ?
C7 C2 C1 110.67(14) . . ?
C00U C2 C1 128.71(16) . . ?
C20 N4 C015 115.90(18) . . ?
C20 N4 C014 112.54(17) . . ?
C015 N4 C014 112.3(2) . . ?
C17 C3 C15 117.20(17) . . ?
C17 C3 C5 120.46(17) . . ?
C15 C3 C5 122.33(16) . . ?
C16 C4 C19 115.24(17) . . ?
C16 C4 C1 122.28(16) . . ?
C19 C4 C1 122.48(15) . . ?
N2 C5 C3 118.90(16) . . ?
N2 C5 H1 120.6 . . ?
C3 C5 H1 120.6 . . ?
O1 C6 C13 114.10(14) . . ?
O1 C6 C9 123.06(16) . . ?
C13 C6 C9 122.83(17) . . ?
C2 C7 C00T 121.46(18) . . ?
C2 C7 C14 109.99(14) . . ?
C00T C7 C14 128.55(17) . . ?
C12 C8 C11 120.88(18) . . ?
C12 C8 H2 119.6 . . ?
C11 C8 H2 119.6 . . ?
C12 C9 C6 115.80(16) . . ?
C12 C9 C1 122.20(14) . . ?
C6 C9 C1 122.00(16) . . ?
C15 C10 C20 120.92(18) . . ?
C15 C10 H3 119.5 . . ?
C20 C10 H3 119.5 . . ?
N3 C11 C13 121.40(16) . . ?
N3 C11 C8 122.05(18) . . ?
C13 C11 C8 116.55(16) . . ?
C00S N5 C013 122.5(2) . . ?
C00S N5 C00Y 120.15(19) . . ?
C013 N5 C00Y 116.7(2) . . ?
C8 C12 C9 122.69(16) . . ?
C8 C12 H4 118.7 . . ?
C9 C12 H4 118.7 . . ?
C6 C13 C11 121.24(16) . . ?
C6 C13 H5 119.4 . . ?
C11 C13 H5 119.4 . . ?
O2 C14 N1 126.49(16) . . ?
O2 C14 C7 128.29(15) . . ?
N1 C14 C7 105.22(14) . . ?
C10 C15 C3 121.58(17) . . ?
C10 C15 H6 119.2 . . ?
C3 C15 H6 119.2 . . ?
O1 C16 C00V 114.17(16) . . ?
O1 C16 C4 122.91(16) . . ?
C00V C16 C4 122.92(18) . . ?
C18 C17 C3 121.34(18) . . ?
C18 C17 H7 119.3 . . ?
C3 C17 H7 119.3 . . ?
C17 C18 C20 121.03(17) . . ?
C17 C18 H8 119.5 . . ?
C20 C18 H8 119.5 . . ?
C00W C19 C4 123.35(18) . . ?
C00W C19 H9 118.3 . . ?
C4 C19 H9 118.3 . . ?
C18 C20 C10 117.71(17) . . ?
C18 C20 N4 123.70(17) . . ?
C10 C20 N4 118.58(17) . . ?
N5 C00S C00V 120.80(19) . . ?
N5 C00S C00W 122.84(19) . . ?
C00V C00S C00W 116.36(18) . . ?
C010 C00T C7 117.9(2) . . ?
C010 C00T H10 121.1 . . ?
C7 C00T H10 121.1 . . ?
C2 C00U C00Z 117.9(2) . . ?
C2 C00U H11 121.1 . . ?
C00Z C00U H11 121.1 . . ?
C16 C00V C00S 121.43(18) . . ?
C16 C00V H12 119.3 . . ?
C00S C00V H12 119.3 . . ?
C19 C00W C00S 120.65(19) . . ?
C19 C00W H13 119.7 . . ?
C00S C00W H13 119.7 . . ?
N3 C00X C011 114.6(2) . . ?
N3 C00X H14 108.6 . . ?
C011 C00X H14 108.6 . . ?
N3 C00X H15 108.6 . . ?
C011 C00X H15 108.6 . . ?
H14 C00X H15 107.6 . . ?
N5 C00Y C017 115.1(2) . . ?
N5 C00Y H16 108.5 . . ?
C017 C00Y H16 108.5 . . ?
N5 C00Y H17 108.5 . . ?
C017 C00Y H17 108.5 . . ?
H16 C00Y H17 107.5 . . ?
C010 C00Z C00U 121.3(2) . . ?
C010 C00Z H18 119.3 . . ?
C00U C00Z H18 119.3 . . ?
C00T C010 C00Z 120.83(19) . . ?
C00T C010 H19 119.6 . . ?
C00Z C010 H19 119.6 . . ?
C00X C011 H20 109.5 . . ?
C00X C011 H01B 109.5 . . ?
H20 C011 H01B 109.5 . . ?
C00X C011 H01C 109.5 . . ?
H20 C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
N3 C012 C01A 114.1(3) . . ?
N3 C012 H01D 108.7 . . ?
C01A C012 H01D 108.7 . . ?
N3 C012 H01E 108.7 . . ?
C01A C012 H01E 108.7 . . ?
H01D C012 H01E 107.6 . . ?
C019 C013 N5 117.2(3) . . ?
C019 C013 H01F 108.0 . . ?
N5 C013 H01F 108.0 . . ?
C019 C013 H01G 108.0 . . ?
N5 C013 H01G 108.0 . . ?
H01F C013 H01G 107.3 . . ?
N4 C014 C018 112.4(2) . . ?
N4 C015 C01B 109.5(2) . . ?
C018 C C01B 106.8(3) . . ?
C00Y C017 H01H 109.5 . . ?
C00Y C017 H01I 109.5 . . ?
H01H C017 H01I 109.5 . . ?
C00Y C017 H01J 109.5 . . ?
H01H C017 H01J 109.5 . . ?
H01I C017 H01J 109.5 . . ?
C C018 C014 110.7(3) . . ?
C013 C019 H01K 109.5 . . ?
C013 C019 H01L 109.5 . . ?
H01K C019 H01L 109.5 . . ?
C013 C019 H01M 109.5 . . ?
H01K C019 H01M 109.5 . . ?
H01L C019 H01M 109.5 . . ?
C012 C01A H01N 109.5 . . ?
C012 C01A H01O 109.5 . . ?
H01N C01A H01O 109.5 . . ?
C012 C01A H01P 109.5 . . ?
H01N C01A H01P 109.5 . . ?
H01O C01A H01P 109.5 . . ?
C015 C01B C 110.0(3) . . ?
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 C16 1.372(2) . ?
O1 C6 1.373(2) . ?
N1 N2 1.3750(19) . ?
N1 C14 1.376(2) . ?
N1 C1 1.501(2) . ?
N2 C5 1.280(2) . ?
O2 C14 1.216(2) . ?
N3 C11 1.372(2) . ?
N3 C00X 1.457(3) . ?
N3 C012 1.460(3) . ?
C1 C9 1.508(2) . ?
C1 C4 1.515(2) . ?
C1 C2 1.518(2) . ?
C2 C7 1.378(2) . ?
C2 C00U 1.381(3) . ?
N4 C20 1.412(2) . ?
N4 C015 1.451(3) . ?
N4 C014 1.458(3) . ?
C3 C17 1.394(2) . ?
C3 C15 1.402(3) . ?
C3 C5 1.454(2) . ?
C4 C16 1.383(2) . ?
C4 C19 1.385(3) . ?
C5 H1 0.9300 . ?
C6 C13 1.381(3) . ?
C6 C9 1.390(2) . ?
C7 C00T 1.388(2) . ?
C7 C14 1.475(2) . ?
C8 C12 1.380(3) . ?
C8 C11 1.414(2) . ?
C8 H2 0.9300 . ?
C9 C12 1.385(3) . ?
C10 C15 1.369(3) . ?
C10 C20 1.404(3) . ?
C10 H3 0.9300 . ?
C11 C13 1.387(3) . ?
N5 C00S 1.383(3) . ?
N5 C013 1.438(3) . ?
N5 C00Y 1.447(3) . ?
C12 H4 0.9300 . ?
C13 H5 0.9300 . ?
C15 H6 0.9300 . ?
C16 C00V 1.379(3) . ?
C17 C18 1.383(3) . ?
C17 H7 0.9300 . ?
C18 C20 1.390(3) . ?
C18 H8 0.9300 . ?
C19 C00W 1.372(3) . ?
C19 H9 0.9300 . ?
C00S C00V 1.384(3) . ?
C00S C00W 1.411(3) . ?
C00T C010 1.372(3) . ?
C00T H10 0.9300 . ?
C00U C00Z 1.385(3) . ?
C00U H11 0.9300 . ?
C00V H12 0.9300 . ?
C00W H13 0.9300 . ?
C00X C011 1.499(3) . ?
C00X H14 0.9700 . ?
C00X H15 0.9700 . ?
C00Y C017 1.498(4) . ?
C00Y H16 0.9700 . ?
C00Y H17 0.9700 . ?
C00Z C010 1.382(3) . ?
C00Z H18 0.9300 . ?
C010 H19 0.9300 . ?
C011 H20 0.9600 . ?
C011 H01B 0.9600 . ?
C011 H01C 0.9600 . ?
C012 C01A 1.460(4) . ?
C012 H01D 0.9700 . ?
C012 H01E 0.9700 . ?
C013 C019 1.421(5) . ?
C013 H01F 0.9700 . ?
C013 H01G 0.9700 . ?
C014 C018 1.517(4) . ?
C015 C01B 1.540(4) . ?
C C018 1.502(4) . ?
C C01B 1.550(6) . ?
C017 H01H 0.9600 . ?
C017 H01I 0.9600 . ?
C017 H01J 0.9600 . ?
C019 H01K 0.9600 . ?
C019 H01L 0.9600 . ?
C019 H01M 0.9600 . ?
C01A H01N 0.9600 . ?
C01A H01O 0.9600 . ?
C01A H01P 0.9600 . ?
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
C14 N1 N2 C5 -15.7(3) . . . . ?
C1 N1 N2 C5 174.18(16) . . . . ?
N2 N1 C1 C9 -67.24(18) . . . . ?
C14 N1 C1 C9 121.08(16) . . . . ?
N2 N1 C1 C4 55.84(18) . . . . ?
C14 N1 C1 C4 -115.84(16) . . . . ?
N2 N1 C1 C2 174.07(14) . . . . ?
C14 N1 C1 C2 2.39(18) . . . . ?
N1 C1 C2 C7 -1.83(18) . . . . ?
C9 C1 C2 C7 -119.43(16) . . . . ?
C4 C1 C2 C7 115.04(16) . . . . ?
N1 C1 C2 C00U 177.81(19) . . . . ?
C9 C1 C2 C00U 60.2(2) . . . . ?
C4 C1 C2 C00U -65.3(2) . . . . ?
N1 C1 C4 C16 -123.26(17) . . . . ?
C9 C1 C4 C16 0.0(2) . . . . ?
C2 C1 C4 C16 126.51(17) . . . . ?
N1 C1 C4 C19 57.7(2) . . . . ?
C9 C1 C4 C19 -179.06(16) . . . . ?
C2 C1 C4 C19 -52.6(2) . . . . ?
N1 N2 C5 C3 179.43(15) . . . . ?
C17 C3 C5 N2 166.37(18) . . . . ?
C15 C3 C5 N2 -12.2(3) . . . . ?
C16 O1 C6 C13 -177.50(16) . . . . ?
C16 O1 C6 C9 1.6(3) . . . . ?
C00U C2 C7 C00T 0.9(3) . . . . ?
C1 C2 C7 C00T -179.39(18) . . . . ?
C00U C2 C7 C14 -178.86(17) . . . . ?
C1 C2 C7 C14 0.8(2) . . . . ?
O1 C6 C9 C12 -178.91(17) . . . . ?
C13 C6 C9 C12 0.1(3) . . . . ?
O1 C6 C9 C1 1.2(3) . . . . ?
C13 C6 C9 C1 -179.78(16) . . . . ?
N1 C1 C9 C12 -58.8(2) . . . . ?
C4 C1 C9 C12 178.23(15) . . . . ?
C2 C1 C9 C12 51.8(2) . . . . ?
N1 C1 C9 C6 121.06(17) . . . . ?
C4 C1 C9 C6 -1.9(2) . . . . ?
C2 C1 C9 C6 -128.26(17) . . . . ?
C00X N3 C11 C13 -8.7(3) . . . . ?
C012 N3 C11 C13 159.6(2) . . . . ?
C00X N3 C11 C8 170.22(19) . . . . ?
C012 N3 C11 C8 -21.4(3) . . . . ?
C12 C8 C11 N3 -179.80(18) . . . . ?
C12 C8 C11 C13 -0.8(3) . . . . ?
C11 C8 C12 C9 0.0(3) . . . . ?
C6 C9 C12 C8 0.4(3) . . . . ?
C1 C9 C12 C8 -179.72(16) . . . . ?
O1 C6 C13 C11 178.13(17) . . . . ?
C9 C6 C13 C11 -1.0(3) . . . . ?
N3 C11 C13 C6 -179.71(18) . . . . ?
C8 C11 C13 C6 1.3(3) . . . . ?
N2 N1 C14 O2 7.1(3) . . . . ?
C1 N1 C14 O2 177.25(18) . . . . ?
N2 N1 C14 C7 -172.20(16) . . . . ?
C1 N1 C14 C7 -2.0(2) . . . . ?
C2 C7 C14 O2 -178.55(19) . . . . ?
C00T C7 C14 O2 1.7(3) . . . . ?
C2 C7 C14 N1 0.7(2) . . . . ?
C00T C7 C14 N1 -179.07(19) . . . . ?
C20 C10 C15 C3 -0.7(3) . . . . ?
C17 C3 C15 C10 -3.3(3) . . . . ?
C5 C3 C15 C10 175.38(18) . . . . ?
C6 O1 C16 C00V 175.83(17) . . . . ?
C6 O1 C16 C4 -3.6(3) . . . . ?
C19 C4 C16 O1 -178.12(17) . . . . ?
C1 C4 C16 O1 2.8(3) . . . . ?
C19 C4 C16 C00V 2.5(3) . . . . ?
C1 C4 C16 C00V -176.62(17) . . . . ?
C15 C3 C17 C18 3.9(3) . . . . ?
C5 C3 C17 C18 -174.73(18) . . . . ?
C3 C17 C18 C20 -0.6(3) . . . . ?
C16 C4 C19 C00W -2.1(3) . . . . ?
C1 C4 C19 C00W 177.03(18) . . . . ?
C17 C18 C20 C10 -3.4(3) . . . . ?
C17 C18 C20 N4 176.19(19) . . . . ?
C15 C10 C20 C18 4.1(3) . . . . ?
C15 C10 C20 N4 -175.53(18) . . . . ?
C015 N4 C20 C18 13.2(3) . . . . ?
C014 N4 C20 C18 -117.9(3) . . . . ?
C015 N4 C20 C10 -167.2(2) . . . . ?
C014 N4 C20 C10 61.6(3) . . . . ?
C013 N5 C00S C00V 175.7(2) . . . . ?
C00Y N5 C00S C00V 4.7(3) . . . . ?
C013 N5 C00S C00W -5.0(4) . . . . ?
C00Y N5 C00S C00W -176.1(2) . . . . ?
C2 C7 C00T C010 0.0(3) . . . . ?
C14 C7 C00T C010 179.8(2) . . . . ?
C7 C2 C00U C00Z -1.0(3) . . . . ?
C1 C2 C00U C00Z 179.4(2) . . . . ?
O1 C16 C00V C00S 179.59(18) . . . . ?
C4 C16 C00V C00S -1.0(3) . . . . ?
N5 C00S C00V C16 178.2(2) . . . . ?
C00W C00S C00V C16 -1.1(3) . . . . ?
C4 C19 C00W C00S 0.1(3) . . . . ?
N5 C00S C00W C19 -177.8(2) . . . . ?
C00V C00S C00W C19 1.5(3) . . . . ?
C11 N3 C00X C011 84.6(3) . . . . ?
C012 N3 C00X C011 -84.3(3) . . . . ?
C00S N5 C00Y C017 -82.7(3) . . . . ?
C013 N5 C00Y C017 105.8(3) . . . . ?
C2 C00U C00Z C010 0.1(4) . . . . ?
C7 C00T C010 C00Z -0.9(4) . . . . ?
C00U C00Z C010 C00T 0.8(4) . . . . ?
C11 N3 C012 C01A 101.5(3) . . . . ?
C00X N3 C012 C01A -89.6(3) . . . . ?
C00S N5 C013 C019 131.0(4) . . . . ?
C00Y N5 C013 C019 -57.7(5) . . . . ?
C20 N4 C014 C018 -170.8(2) . . . . ?
C015 N4 C014 C018 56.2(4) . . . . ?
C20 N4 C015 C01B 171.7(3) . . . . ?
C014 N4 C015 C01B -57.1(4) . . . . ?
C01B C C018 C014 57.6(4) . . . . ?
N4 C014 C018 C -57.0(4) . . . . ?
N4 C015 C01B C 59.6(4) . . . . ?
C018 C C01B C015 -59.6(4) . . . . ?
