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#$Date: 2023-05-05 03:02:42 +0300 (Fri, 05 May 2023) $
#$Revision: 283021 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/14/7131482.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_7131482
loop_
_publ_author_name
'Liang, Qiuming'
'Zeng, Yimin'
'Mendez Ocampo, Pedro A.'
'Zhu, Hui'
'Qu, Zheng-Wang'
'Grimme, Stefan'
'Song, Datong'
_publ_section_title
;
 [4+1] cyclization of α-diazo esters and mesoionic N-heterocyclic
 olefins.
;
_journal_issue                   32
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4770
_journal_page_last               4773
_journal_paper_doi               10.1039/d3cc01139a
_journal_volume                  59
_journal_year                    2023
_chemical_formula_sum            'C30 H34 N5 O2'
_chemical_formula_weight         496.62
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-09-26 deposited with the CCDC.	2023-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                100.871(3)
_cell_angle_beta                 101.457(3)
_cell_angle_gamma                92.165(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4016(11)
_cell_length_b                   9.7932(8)
_cell_length_c                   14.9499(17)
_cell_measurement_reflns_used    39187
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.471
_cell_measurement_theta_min      1.419
_cell_volume                     1320.8(2)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa Photon II'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_unetI/netI     0.0893
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39187
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.471
_diffrn_reflns_theta_min         1.419
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.7400
_exptl_absorpt_correction_T_min  0.6781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       prism
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0585P)²+0.1687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1408
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3989
_reflns_number_total             6025
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc01139a2.cif
_cod_data_source_block           wl589
_cod_depositor_comments
'Adding full bibliography for 7131480--7131487.cif.'
_cod_database_code               7131482
_shelx_shelxl_version_number     2016/6
_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
N1 N 0.58067(16) 0.54363(16) 0.74208(10) 0.0219(4) Uani 1 1 d . . . . .
N2 N 0.64877(17) 0.42747(16) 0.74288(11) 0.0242(4) Uani 1 1 d . . . . .
N3 N 0.70092(17) 0.41023(15) 0.66606(11) 0.0216(4) Uani 1 1 d . . . . .
C4 C 0.66871(19) 0.51300(18) 0.61626(13) 0.0198(4) Uani 1 1 d . . . . .
C5 C 0.5890(2) 0.5996(2) 0.66732(13) 0.0218(4) Uani 1 1 d . . . . .
H5 H 0.545(2) 0.683(2) 0.6588(14) 0.034(6) Uiso 1 1 d . . . . .
C6 C 0.5177(2) 0.5991(2) 0.82101(13) 0.0222(4) Uani 1 1 d . . . . .
C7 C 0.4091(2) 0.5185(2) 0.84298(14) 0.0252(4) Uani 1 1 d . . . . .
C8 C 0.3590(2) 0.5737(2) 0.92298(14) 0.0288(5) Uani 1 1 d . . . . .
H8 H 0.286215 0.520533 0.940470 0.035 Uiso 1 1 calc R U . . .
C9 C 0.4111(2) 0.7030(2) 0.97797(13) 0.0265(5) Uani 1 1 d . . . . .
C10 C 0.5160(2) 0.7802(2) 0.95098(14) 0.0278(5) Uani 1 1 d . . . . .
H10 H 0.550828 0.869923 0.987328 0.033 Uiso 1 1 calc R U . . .
C11 C 0.5721(2) 0.7309(2) 0.87266(13) 0.0245(4) Uani 1 1 d . . . . .
C12 C 0.3427(2) 0.3805(2) 0.78397(15) 0.0350(5) Uani 1 1 d . . . . .
H12A H 0.359377 0.373720 0.720670 0.052 Uiso 1 1 calc R U . . .
H12B H 0.237848 0.373174 0.781922 0.052 Uiso 1 1 calc R U . . .
H12C H 0.387724 0.304702 0.810873 0.052 Uiso 1 1 calc R U . . .
C13 C 0.3524(2) 0.7611(2) 1.06270(15) 0.0381(5) Uani 1 1 d . . . . .
H13A H 0.261175 0.803193 1.043659 0.057 Uiso 1 1 calc R U . . .
H13B H 0.423526 0.832186 1.104805 0.057 Uiso 1 1 calc R U . . .
H13C H 0.334212 0.685803 1.094831 0.057 Uiso 1 1 calc R U . . .
C14 C 0.6833(2) 0.8206(2) 0.84565(14) 0.0313(5) Uani 1 1 d . . . . .
H14A H 0.755193 0.762098 0.821773 0.047 Uiso 1 1 calc R U . . .
H14B H 0.732404 0.890064 0.900340 0.047 Uiso 1 1 calc R U . . .
H14C H 0.634901 0.868206 0.797245 0.047 Uiso 1 1 calc R U . . .
C15 C 0.7913(2) 0.2938(2) 0.64807(15) 0.0307(5) Uani 1 1 d . . . . .
H15A H 0.743794 0.229206 0.590562 0.046 Uiso 1 1 calc R U . . .
H15B H 0.804106 0.244833 0.700199 0.046 Uiso 1 1 calc R U . . .
H15C H 0.886664 0.329580 0.641412 0.046 Uiso 1 1 calc R U . . .
C16 C 0.7137(2) 0.52239(18) 0.53018(13) 0.0201(4) Uani 1 1 d . . . . .
N17 N 0.73275(17) 0.40484(16) 0.47751(11) 0.0219(4) Uani 1 1 d . . . . .
N18 N 0.76878(19) 0.41003(17) 0.39641(11) 0.0258(4) Uani 1 1 d . . . . .
H18 H 0.808(3) 0.494(3) 0.3870(17) 0.055(7) Uiso 1 1 d . . . . .
C19 C 0.7943(2) 0.29154(19) 0.33302(13) 0.0207(4) Uani 1 1 d . . . . .
C20 C 0.6978(2) 0.17057(19) 0.30657(13) 0.0228(4) Uani 1 1 d . . . . .
C21 C 0.7246(2) 0.0565(2) 0.22977(14) 0.0257(4) Uani 1 1 d . . . . .
H21A H 0.652148 0.059903 0.172427 0.031 Uiso 1 1 calc R U . . .
H21B H 0.705356 -0.034203 0.246924 0.031 Uiso 1 1 calc R U . . .
C22 C 0.8756(2) 0.0593(2) 0.20642(13) 0.0248(4) Uani 1 1 d . . . . .
C23 C 0.9217(2) 0.2090(2) 0.20296(13) 0.0255(4) Uani 1 1 d . . . . .
H23A H 1.025432 0.214045 0.198629 0.031 Uiso 1 1 calc R U . . .
H23B H 0.864539 0.232037 0.145338 0.031 Uiso 1 1 calc R U . . .
C24 C 0.9033(2) 0.31858(19) 0.28470(13) 0.0221(4) Uani 1 1 d . . . . .
O25 O 0.58788(15) 0.15268(14) 0.34075(10) 0.0296(3) Uani 1 1 d . . . . .
O26 O 0.97937(15) 0.43227(14) 0.30390(10) 0.0310(4) Uani 1 1 d . . . . .
C27 C 0.9865(2) 0.0064(2) 0.27900(14) 0.0318(5) Uani 1 1 d . . . . .
H27A H 0.955987 -0.089725 0.280730 0.048 Uiso 1 1 calc R U . . .
H27B H 0.992495 0.065848 0.340403 0.048 Uiso 1 1 calc R U . . .
H27C H 1.082176 0.009077 0.262408 0.048 Uiso 1 1 calc R U . . .
C28 C 0.8691(3) -0.0334(2) 0.11099(14) 0.0366(5) Uani 1 1 d . . . . .
H28A H 0.802835 0.003066 0.063313 0.055 Uiso 1 1 calc R U . . .
H28B H 0.833774 -0.128621 0.111455 0.055 Uiso 1 1 calc R U . . .
H28C H 0.966663 -0.034011 0.097019 0.055 Uiso 1 1 calc R U . . .
C29 C 0.7327(2) 0.66186(19) 0.50592(12) 0.0201(4) Uani 1 1 d . . . . .
C30 C 0.8694(2) 0.70806(19) 0.49493(13) 0.0230(4) Uani 1 1 d . . . . .
H30 H 0.949917 0.653675 0.507190 0.028 Uiso 1 1 calc R U . . .
C31 C 0.8880(2) 0.8324(2) 0.46635(14) 0.0278(5) Uani 1 1 d . . . . .
H31 H 0.981215 0.863013 0.458851 0.033 Uiso 1 1 calc R U . . .
C32 C 0.7716(2) 0.9125(2) 0.44858(14) 0.0309(5) Uani 1 1 d . . . . .
H32 H 0.784667 0.997463 0.428174 0.037 Uiso 1 1 calc R U . . .
C33 C 0.6364(2) 0.8689(2) 0.46055(14) 0.0293(5) Uani 1 1 d . . . . .
H33 H 0.556711 0.924458 0.448696 0.035 Uiso 1 1 calc R U . . .
C34 C 0.6161(2) 0.7446(2) 0.48978(13) 0.0255(4) Uani 1 1 d . . . . .
H34 H 0.523229 0.715805 0.498783 0.031 Uiso 1 1 calc R U . . .
C35 C 1.0347(2) 0.4764(2) 0.09003(15) 0.0325(5) Uani 1 1 d . . . . .
H35 H 1.058718 0.460208 0.151738 0.039 Uiso 1 1 calc R U . . .
C36 C 1.0365(2) 0.3705(2) 0.01535(15) 0.0339(5) Uani 1 1 d . . . . .
H36 H 1.061576 0.280865 0.025695 0.041 Uiso 1 1 calc R U . . .
C37 C 1.0022(2) 0.3936(2) -0.07461(15) 0.0325(5) Uani 1 1 d . . . . .
H37 H 1.003995 0.320037 -0.125780 0.039 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
N2 N1 C5 112.88(15) . . ?
N2 N1 C6 118.53(14) . . ?
C5 N1 C6 128.43(16) . . ?
N3 N2 N1 103.73(13) . . ?
N2 N3 C4 113.24(15) . . ?
N2 N3 C15 118.05(14) . . ?
C4 N3 C15 128.55(16) . . ?
N3 C4 C5 104.12(16) . . ?
N3 C4 C16 125.40(16) . . ?
C5 C4 C16 130.48(16) . . ?
N1 C5 C4 106.02(16) . . ?
N1 C5 H5 121.0(12) . . ?
C4 C5 H5 132.9(12) . . ?
C11 C6 C7 123.23(18) . . ?
C11 C6 N1 117.54(16) . . ?
C7 C6 N1 119.22(17) . . ?
C6 C7 C8 116.64(19) . . ?
C6 C7 C12 123.53(18) . . ?
C8 C7 C12 119.80(18) . . ?
C9 C8 C7 122.58(19) . . ?
C9 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
C8 C9 C10 118.10(18) . . ?
C8 C9 C13 121.32(19) . . ?
C10 C9 C13 120.5(2) . . ?
C9 C10 C11 122.4(2) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C10 C11 C6 117.04(17) . . ?
C10 C11 C14 119.97(18) . . ?
C6 C11 C14 122.96(17) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N17 C16 C4 116.57(16) . . ?
N17 C16 C29 124.07(16) . . ?
C4 C16 C29 119.35(16) . . ?
C16 N17 N18 117.82(15) . . ?
N17 N18 C19 123.94(16) . . ?
N17 N18 H18 119.6(15) . . ?
C19 N18 H18 113.7(15) . . ?
C20 C19 C24 123.45(17) . . ?
C20 C19 N18 121.93(17) . . ?
C24 C19 N18 113.10(16) . . ?
O25 C20 C19 124.40(18) . . ?
O25 C20 C21 117.69(17) . . ?
C19 C20 C21 117.88(16) . . ?
C20 C21 C22 117.39(16) . . ?
C20 C21 H21A 108.0 . . ?
C22 C21 H21A 108.0 . . ?
C20 C21 H21B 108.0 . . ?
C22 C21 H21B 108.0 . . ?
H21A C21 H21B 107.2 . . ?
C23 C22 C28 108.94(16) . . ?
C23 C22 C27 110.08(16) . . ?
C28 C22 C27 108.78(16) . . ?
C23 C22 C21 108.36(15) . . ?
C28 C22 C21 109.55(17) . . ?
C27 C22 C21 111.11(16) . . ?
C24 C23 C22 115.52(15) . . ?
C24 C23 H23A 108.4 . . ?
C22 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
C22 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
O26 C24 C19 122.57(18) . . ?
O26 C24 C23 119.15(17) . . ?
C19 C24 C23 118.16(16) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 119.18(17) . . ?
C34 C29 C16 121.77(17) . . ?
C30 C29 C16 118.98(16) . . ?
C31 C30 C29 120.29(18) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 120.33(18) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 119.89(18) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 120.46(18) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C29 119.82(18) . . ?
C33 C34 H34 120.1 . . ?
C29 C34 H34 120.1 . . ?
C36 C35 C37 119.52(19) . 2_765 ?
C36 C35 H35 120.2 . . ?
C37 C35 H35 120.2 2_765 . ?
C35 C36 C37 120.51(19) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C35 C37 C36 120.0(2) 2_765 . ?
C35 C37 H37 120.0 2_765 . ?
C36 C37 H37 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
N1 N2 1.327(2) . ?
N1 C5 1.348(2) . ?
N1 C6 1.448(2) . ?
N2 N3 1.321(2) . ?
N3 C4 1.369(2) . ?
N3 C15 1.464(2) . ?
C4 C5 1.377(3) . ?
C4 C16 1.449(3) . ?
C5 H5 0.95(2) . ?
C6 C11 1.393(3) . ?
C6 C7 1.394(3) . ?
C7 C8 1.394(3) . ?
C7 C12 1.504(3) . ?
C8 C9 1.386(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(3) . ?
C9 C13 1.504(3) . ?
C10 C11 1.390(3) . ?
C10 H10 0.9500 . ?
C11 C14 1.504(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N17 1.307(2) . ?
C16 C29 1.491(2) . ?
N17 N18 1.331(2) . ?
N18 C19 1.414(2) . ?
N18 H18 0.93(2) . ?
C19 C20 1.408(3) . ?
C19 C24 1.410(3) . ?
C20 O25 1.260(2) . ?
C20 C21 1.510(3) . ?
C21 C22 1.529(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.527(3) . ?
C22 C28 1.528(3) . ?
C22 C27 1.529(3) . ?
C23 C24 1.509(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O26 1.253(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.397(3) . ?
C29 C30 1.397(3) . ?
C30 C31 1.380(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.377(3) . ?
C35 C37 1.381(3) 2_765 ?
C35 H35 0.9500 . ?
C36 C37 1.383(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
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 N2 N3 -0.2(2) . . . . ?
C6 N1 N2 N3 -175.96(15) . . . . ?
N1 N2 N3 C4 0.4(2) . . . . ?
N1 N2 N3 C15 176.33(16) . . . . ?
N2 N3 C4 C5 -0.4(2) . . . . ?
C15 N3 C4 C5 -175.87(18) . . . . ?
N2 N3 C4 C16 178.93(17) . . . . ?
C15 N3 C4 C16 3.5(3) . . . . ?
N2 N1 C5 C4 -0.1(2) . . . . ?
C6 N1 C5 C4 175.18(17) . . . . ?
N3 C4 C5 N1 0.3(2) . . . . ?
C16 C4 C5 N1 -179.03(19) . . . . ?
N2 N1 C6 C11 117.70(19) . . . . ?
C5 N1 C6 C11 -57.4(3) . . . . ?
N2 N1 C6 C7 -61.0(2) . . . . ?
C5 N1 C6 C7 124.0(2) . . . . ?
C11 C6 C7 C8 -2.4(3) . . . . ?
N1 C6 C7 C8 176.18(16) . . . . ?
C11 C6 C7 C12 175.68(18) . . . . ?
N1 C6 C7 C12 -5.7(3) . . . . ?
C6 C7 C8 C9 1.1(3) . . . . ?
C12 C7 C8 C9 -177.09(18) . . . . ?
C7 C8 C9 C10 0.8(3) . . . . ?
C7 C8 C9 C13 178.59(18) . . . . ?
C8 C9 C10 C11 -1.5(3) . . . . ?
C13 C9 C10 C11 -179.33(18) . . . . ?
C9 C10 C11 C6 0.3(3) . . . . ?
C9 C10 C11 C14 178.68(18) . . . . ?
C7 C6 C11 C10 1.8(3) . . . . ?
N1 C6 C11 C10 -176.85(16) . . . . ?
C7 C6 C11 C14 -176.57(18) . . . . ?
N1 C6 C11 C14 4.8(3) . . . . ?
N3 C4 C16 N17 28.8(3) . . . . ?
C5 C4 C16 N17 -152.0(2) . . . . ?
N3 C4 C16 C29 -152.36(18) . . . . ?
C5 C4 C16 C29 26.9(3) . . . . ?
C4 C16 N17 N18 177.55(16) . . . . ?
C29 C16 N17 N18 -1.3(3) . . . . ?
C16 N17 N18 C19 179.30(17) . . . . ?
N17 N18 C19 C20 48.0(3) . . . . ?
N17 N18 C19 C24 -145.66(18) . . . . ?
C24 C19 C20 O25 -170.11(17) . . . . ?
N18 C19 C20 O25 -5.2(3) . . . . ?
C24 C19 C20 C21 7.7(3) . . . . ?
N18 C19 C20 C21 172.64(16) . . . . ?
O25 C20 C21 C22 -164.19(16) . . . . ?
C19 C20 C21 C22 17.9(2) . . . . ?
C20 C21 C22 C23 -44.3(2) . . . . ?
C20 C21 C22 C28 -163.02(16) . . . . ?
C20 C21 C22 C27 76.8(2) . . . . ?
C28 C22 C23 C24 167.74(16) . . . . ?
C27 C22 C23 C24 -73.1(2) . . . . ?
C21 C22 C23 C24 48.6(2) . . . . ?
C20 C19 C24 O26 173.23(17) . . . . ?
N18 C19 C24 O26 7.1(3) . . . . ?
C20 C19 C24 C23 -2.8(3) . . . . ?
N18 C19 C24 C23 -168.97(16) . . . . ?
C22 C23 C24 O26 156.45(17) . . . . ?
C22 C23 C24 C19 -27.3(2) . . . . ?
N17 C16 C29 C34 115.3(2) . . . . ?
C4 C16 C29 C34 -63.5(2) . . . . ?
N17 C16 C29 C30 -61.8(3) . . . . ?
C4 C16 C29 C30 119.43(19) . . . . ?
C34 C29 C30 C31 -1.5(3) . . . . ?
C16 C29 C30 C31 175.61(17) . . . . ?
C29 C30 C31 C32 0.2(3) . . . . ?
C30 C31 C32 C33 0.8(3) . . . . ?
C31 C32 C33 C34 -0.4(3) . . . . ?
C32 C33 C34 C29 -0.9(3) . . . . ?
C30 C29 C34 C33 1.9(3) . . . . ?
C16 C29 C34 C33 -175.16(18) . . . . ?
C37 C35 C36 C37 0.2(4) 2_765 . . . ?
C35 C36 C37 C35 -0.2(4) . . . 2_765 ?
