#------------------------------------------------------------------------------
#$Date: 2022-06-28 00:32:23 +0200 (Tue 28 de Jun de 2022) $
#$Revision: 276297 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/51/7245100.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_7245100
loop_
_publ_author_name
'Wzgarda-Raj, Kinga'
'Rybarczyk-Pirek, Agnieszka'
'Wojtulewski, Sławomir'
'Palusiak, Marcin'
_publ_section_title
;
   Novel melamine -- salicylic salt solvates and co-crystals; an
 analysis of the energetic parameters of the intermolecular hydrogen bonds
 stabilizing the crystal structure 
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00684G
_journal_year                    2022
_chemical_formula_moiety         '2(C7 H5 O3), 2(C3 H7 N6), C2 H6 O'
_chemical_formula_sum            'C22 H30 N12 O7'
_chemical_formula_weight         574.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-23 deposited with the CCDC.	2022-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.6800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8757(2)
_cell_length_b                   9.57340(10)
_cell_length_c                   18.7224(2)
_cell_measurement_reflns_used    14929
_cell_measurement_temperature    100
_cell_measurement_theta_max      76.2950
_cell_measurement_theta_min      3.4430
_cell_volume                     2611.07(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.4052
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31470
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.489
_diffrn_reflns_theta_min         3.472
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       plate
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.048
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         4806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0395
_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)+(0.0683P)²+0.8060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1081
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4323
_reflns_number_total             4806
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00684g1.cif
_cod_data_source_block           structure_II
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7245100
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
O27A O 0.98176(6) 0.59878(9) 0.78724(4) 0.0161(2) Uani 1 1 d . . . . .
O12A O 0.93738(6) 0.47718(10) 0.66445(5) 0.0173(2) Uani 1 1 d . . . . .
O12B O 0.73847(6) -0.00312(9) 0.29816(5) 0.0176(2) Uani 1 1 d . . . . .
O17A O 0.93317(6) 0.51507(10) 0.88388(5) 0.0194(2) Uani 1 1 d . . . . .
O27B O 0.83127(6) -0.05108(10) 0.42280(5) 0.0230(2) Uani 1 1 d . . . . .
O17B O 0.81241(8) 0.07569(11) 0.51868(5) 0.0296(3) Uani 1 1 d . . . . .
N3A N 0.25457(7) 0.38521(11) 0.59455(5) 0.0145(2) Uani 1 1 d . . . . .
N5B N 0.06604(7) 0.64984(11) 0.53977(5) 0.0144(2) Uani 1 1 d . . . . .
N1A N 0.37789(7) 0.22816(11) 0.61035(6) 0.0147(2) Uani 1 1 d . . . . .
N1B N -0.03821(7) 0.83623(11) 0.53232(6) 0.0165(2) Uani 1 1 d . . . . .
N3B N 0.04146(7) 0.76819(11) 0.64848(5) 0.0152(2) Uani 1 1 d . . . . .
N5A N 0.29637(7) 0.27287(11) 0.49058(5) 0.0166(2) Uani 1 1 d . . . . .
N4B N 0.14800(7) 0.59504(11) 0.65318(6) 0.0169(2) Uani 1 1 d . . . . .
N4A N 0.17891(8) 0.43049(12) 0.47840(6) 0.0182(2) Uani 1 1 d . . . . .
N2A N 0.33944(8) 0.33886(11) 0.70914(6) 0.0159(2) Uani 1 1 d . . . . .
N6B N -0.02258(8) 0.71753(12) 0.42934(6) 0.0183(2) Uani 1 1 d . . . . .
N2B N -0.06744(8) 0.94318(12) 0.63506(6) 0.0222(3) Uani 1 1 d . . . . .
N6A N 0.41745(8) 0.11736(13) 0.51306(6) 0.0221(3) Uani 1 1 d . . . . .
C4B C 0.08405(8) 0.67406(13) 0.61304(6) 0.0140(2) Uani 1 1 d . . . . .
C4A C 0.24532(8) 0.35991(13) 0.52201(6) 0.0148(2) Uani 1 1 d . . . . .
C6B C 0.00324(8) 0.73269(13) 0.50111(7) 0.0144(2) Uani 1 1 d . . . . .
C2A C 0.32330(8) 0.31884(12) 0.63773(6) 0.0136(2) Uani 1 1 d . . . . .
C12B C 0.69673(8) 0.10243(13) 0.32824(7) 0.0149(2) Uani 1 1 d . . . . .
C17A C 0.93384(8) 0.51349(13) 0.81744(6) 0.0141(2) Uani 1 1 d . . . . .
C11A C 0.87576(8) 0.40922(12) 0.76924(6) 0.0144(3) Uani 1 1 d . . . . .
C11B C 0.71994(8) 0.13005(13) 0.40324(7) 0.0156(3) Uani 1 1 d . . . . .
C2B C -0.02071(9) 0.84867(13) 0.60653(7) 0.0158(3) Uani 1 1 d . . . . .
C12A C 0.88167(8) 0.39329(13) 0.69581(7) 0.0146(2) Uani 1 1 d . . . . .
C6A C 0.36286(9) 0.20610(13) 0.53638(6) 0.0154(2) Uani 1 1 d . . . . .
C16A C 0.81477(9) 0.32372(13) 0.79724(7) 0.0178(3) Uani 1 1 d . . . . .
H16A H 0.809100 0.334469 0.845503 0.021 Uiso 1 1 calc R U . . .
C13A C 0.83050(9) 0.29071(14) 0.65256(7) 0.0183(3) Uani 1 1 d . . . . .
H13A H 0.835545 0.279585 0.604178 0.022 Uiso 1 1 calc R U . . .
C17B C 0.79247(9) 0.04706(13) 0.45267(7) 0.0190(3) Uani 1 1 d . . . . .
C13B C 0.63134(9) 0.18418(14) 0.28286(7) 0.0197(3) Uani 1 1 d . . . . .
H13B H 0.616526 0.166158 0.233049 0.024 Uiso 1 1 calc R U . . .
C15A C 0.76279(9) 0.22348(14) 0.75424(7) 0.0214(3) Uani 1 1 d . . . . .
H15A H 0.721835 0.168350 0.773291 0.026 Uiso 1 1 calc R U . . .
C14A C 0.77213(9) 0.20557(13) 0.68221(7) 0.0206(3) Uani 1 1 d . . . . .
H14A H 0.738930 0.135924 0.653806 0.025 Uiso 1 1 calc R U . . .
C16B C 0.67539(10) 0.23915(15) 0.43149(7) 0.0223(3) Uani 1 1 d . . . . .
H16B H 0.689756 0.257974 0.481236 0.027 Uiso 1 1 calc R U . . .
C14B C 0.58862(9) 0.29205(15) 0.31212(8) 0.0244(3) Uani 1 1 d . . . . .
H14B H 0.545104 0.346592 0.281814 0.029 Uiso 1 1 calc R U . . .
C15B C 0.61023(10) 0.31950(15) 0.38644(8) 0.0260(3) Uani 1 1 d . . . . .
H15B H 0.580947 0.391755 0.405877 0.031 Uiso 1 1 calc R U . . .
O22 O 0.54910(7) 0.40039(10) 0.70801(5) 0.0213(2) Uani 1 1 d . . . . .
C22 C 0.60145(9) 0.46431(14) 0.66023(7) 0.0216(3) Uani 1 1 d . . . . .
H22A H 0.666315 0.452996 0.680844 0.026 Uiso 1 1 calc R U . . .
H22B H 0.588287 0.563613 0.657177 0.026 Uiso 1 1 calc R U . . .
C21 C 0.58100(10) 0.40302(15) 0.58441(7) 0.0258(3) Uani 1 1 d . . . . .
H21A H 0.618458 0.448071 0.555099 0.039 Uiso 1 1 calc R U . . .
H21B H 0.517395 0.417252 0.562908 0.039 Uiso 1 1 calc R U . . .
H21C H 0.594124 0.304761 0.587001 0.039 Uiso 1 1 calc R U . . .
H22 H 0.5572(14) 0.304(3) 0.7080(11) 0.050(6) Uiso 1 1 d . . . . .
H12A H 0.9647(13) 0.538(2) 0.7032(11) 0.040(5) Uiso 1 1 d . . . . .
H12B H 0.7804(17) -0.041(3) 0.3402(14) 0.063(7) Uiso 1 1 d . . . . .
H1A H 0.4236(13) 0.1841(19) 0.6429(10) 0.028(4) Uiso 1 1 d . . . . .
H1B H -0.0858(14) 0.890(2) 0.5025(11) 0.041(5) Uiso 1 1 d . . . . .
H2AA H 0.3031(12) 0.4024(19) 0.7283(9) 0.023(4) Uiso 1 1 d . . . . .
H6BA H 0.0021(14) 0.649(2) 0.4064(11) 0.039(5) Uiso 1 1 d . . . . .
H4BA H 0.1814(12) 0.5355(19) 0.6314(9) 0.025(4) Uiso 1 1 d . . . . .
H4BB H 0.1635(12) 0.6085(19) 0.7031(10) 0.027(4) Uiso 1 1 d . . . . .
H4AA H 0.1482(12) 0.4936(19) 0.4968(9) 0.023(4) Uiso 1 1 d . . . . .
H4AB H 0.1722(11) 0.4229(19) 0.4309(10) 0.025(4) Uiso 1 1 d . . . . .
H6BB H -0.0651(13) 0.770(2) 0.4077(10) 0.030(5) Uiso 1 1 d . . . . .
H2AB H 0.3884(13) 0.3091(19) 0.7368(10) 0.026(4) Uiso 1 1 d . . . . .
H2BA H -0.0592(13) 0.944(2) 0.6829(11) 0.036(5) Uiso 1 1 d . . . . .
H6AA H 0.4642(13) 0.080(2) 0.5449(10) 0.034(5) Uiso 1 1 d . . . . .
H6AB H 0.4102(13) 0.097(2) 0.4666(12) 0.041(5) Uiso 1 1 d . . . . .
H2BB H -0.1110(14) 0.993(2) 0.6058(11) 0.042(5) Uiso 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
C12A O12A H12A 103.6(12) . . ?
C12B O12B H12B 102.5(15) . . ?
C2A N3A C4A 115.61(10) . . ?
C6B N5B C4B 114.93(10) . . ?
C2A N1A C6A 119.41(10) . . ?
C2A N1A H1A 117.5(11) . . ?
C6A N1A H1A 123.1(11) . . ?
C6B N1B C2B 119.40(11) . . ?
C6B N1B H1B 119.3(12) . . ?
C2B N1B H1B 120.7(12) . . ?
C2B N3B C4B 115.81(10) . . ?
C6A N5A C4A 115.33(10) . . ?
C4B N4B H4BA 120.1(11) . . ?
C4B N4B H4BB 119.8(11) . . ?
H4BA N4B H4BB 119.7(15) . . ?
C4A N4A H4AA 119.5(11) . . ?
C4A N4A H4AB 119.9(11) . . ?
H4AA N4A H4AB 119.9(16) . . ?
C2A N2A H2AA 118.8(10) . . ?
C2A N2A H2AB 121.5(12) . . ?
H2AA N2A H2AB 118.4(15) . . ?
C6B N6B H6BA 120.0(12) . . ?
C6B N6B H6BB 117.1(13) . . ?
H6BA N6B H6BB 122.8(17) . . ?
C2B N2B H2BA 116.3(13) . . ?
C2B N2B H2BB 119.5(13) . . ?
H2BA N2B H2BB 123.5(18) . . ?
C6A N6A H6AA 119.3(12) . . ?
C6A N6A H6AB 120.9(13) . . ?
H6AA N6A H6AB 119.7(18) . . ?
N4B C4B N3B 117.20(11) . . ?
N4B C4B N5B 116.50(11) . . ?
N3B C4B N5B 126.28(11) . . ?
N4A C4A N5A 117.53(11) . . ?
N4A C4A N3A 115.77(11) . . ?
N5A C4A N3A 126.70(11) . . ?
N5B C6B N6B 121.01(11) . . ?
N5B C6B N1B 122.20(11) . . ?
N6B C6B N1B 116.79(11) . . ?
N2A C2A N3A 120.32(11) . . ?
N2A C2A N1A 118.28(11) . . ?
N3A C2A N1A 121.40(11) . . ?
O12B C12B C13B 118.88(11) . . ?
O12B C12B C11B 120.82(11) . . ?
C13B C12B C11B 120.29(12) . . ?
O17A C17A O27A 123.21(11) . . ?
O17A C17A C11A 119.31(11) . . ?
O27A C17A C11A 117.48(10) . . ?
C16A C11A C12A 118.49(11) . . ?
C16A C11A C17A 120.18(11) . . ?
C12A C11A C17A 121.33(11) . . ?
C16B C11B C12B 118.74(11) . . ?
C16B C11B C17B 119.98(11) . . ?
C12B C11B C17B 121.27(11) . . ?
N2B C2B N3B 121.24(11) . . ?
N2B C2B N1B 117.68(11) . . ?
N3B C2B N1B 121.08(11) . . ?
O12A C12A C13A 118.04(11) . . ?
O12A C12A C11A 121.32(11) . . ?
C13A C12A C11A 120.64(11) . . ?
N6A C6A N5A 121.71(11) . . ?
N6A C6A N1A 116.77(11) . . ?
N5A C6A N1A 121.51(11) . . ?
C15A C16A C11A 121.04(12) . . ?
C15A C16A H16A 119.5 . . ?
C11A C16A H16A 119.5 . . ?
C14A C13A C12A 119.56(12) . . ?
C14A C13A H13A 120.2 . . ?
C12A C13A H13A 120.2 . . ?
O17B C17B O27B 123.73(12) . . ?
O17B C17B C11B 119.63(12) . . ?
O27B C17B C11B 116.63(11) . . ?
C14B C13B C12B 119.84(12) . . ?
C14B C13B H13B 120.1 . . ?
C12B C13B H13B 120.1 . . ?
C16A C15A C14A 119.65(12) . . ?
C16A C15A H15A 120.2 . . ?
C14A C15A H15A 120.2 . . ?
C13A C14A C15A 120.55(12) . . ?
C13A C14A H14A 119.7 . . ?
C15A C14A H14A 119.7 . . ?
C15B C16B C11B 120.84(12) . . ?
C15B C16B H16B 119.6 . . ?
C11B C16B H16B 119.6 . . ?
C13B C14B C15B 120.45(12) . . ?
C13B C14B H14B 119.8 . . ?
C15B C14B H14B 119.8 . . ?
C16B C15B C14B 119.84(13) . . ?
C16B C15B H15B 120.1 . . ?
C14B C15B H15B 120.1 . . ?
C22 O22 H22 109.5(13) . . ?
O22 C22 C21 112.88(11) . . ?
O22 C22 H22A 109.0 . . ?
C21 C22 H22A 109.0 . . ?
O22 C22 H22B 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
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
O27A C17A 1.2875(15) . ?
O12A C12A 1.3687(15) . ?
O12A H12A 0.96(2) . ?
O12B C12B 1.3658(15) . ?
O12B H12B 0.97(3) . ?
O17A C17A 1.2461(15) . ?
O27B C17B 1.2882(17) . ?
O17B C17B 1.2417(16) . ?
N3A C2A 1.3296(16) . ?
N3A C4A 1.3589(15) . ?
N5B C6B 1.3236(16) . ?
N5B C4B 1.3633(15) . ?
N1A C2A 1.3580(16) . ?
N1A C6A 1.3738(15) . ?
N1A H1A 0.919(19) . ?
N1B C6B 1.3602(16) . ?
N1B C2B 1.3660(16) . ?
N1B H1B 0.96(2) . ?
N3B C2B 1.3311(16) . ?
N3B C4B 1.3504(16) . ?
N5A C6A 1.3337(16) . ?
N5A C4A 1.3409(16) . ?
N4B C4B 1.3239(16) . ?
N4B H4BA 0.906(19) . ?
N4B H4BB 0.925(18) . ?
N4A C4A 1.3314(17) . ?
N4A H4AA 0.870(19) . ?
N4A H4AB 0.878(18) . ?
N2A C2A 1.3236(16) . ?
N2A H2AA 0.932(18) . ?
N2A H2AB 0.853(19) . ?
N6B C6B 1.3286(16) . ?
N6B H6BA 0.90(2) . ?
N6B H6BB 0.84(2) . ?
N2B C2B 1.3181(17) . ?
N2B H2BA 0.88(2) . ?
N2B H2BB 0.90(2) . ?
N6A C6A 1.3098(17) . ?
N6A H6AA 0.89(2) . ?
N6A H6AB 0.88(2) . ?
C12B C13B 1.3949(18) . ?
C12B C11B 1.4015(17) . ?
C17A C11A 1.4971(16) . ?
C11A C16A 1.4003(18) . ?
C11A C12A 1.4036(17) . ?
C11B C16B 1.3971(18) . ?
C11B C17B 1.4992(17) . ?
C12A C13A 1.3965(18) . ?
C16A C15A 1.3838(18) . ?
C16A H16A 0.9300 . ?
C13A C14A 1.3861(19) . ?
C13A H13A 0.9300 . ?
C13B C14B 1.383(2) . ?
C13B H13B 0.9300 . ?
C15A C14A 1.394(2) . ?
C15A H15A 0.9300 . ?
C14A H14A 0.9300 . ?
C16B C15B 1.383(2) . ?
C16B H16B 0.9300 . ?
C14B C15B 1.388(2) . ?
C14B H14B 0.9300 . ?
C15B H15B 0.9300 . ?
O22 C22 1.4364(16) . ?
O22 H22 0.93(2) . ?
C22 C21 1.5089(19) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C13A H13A O17B 0.93 2.50 3.2123(16) 133.2 . yes
O22 H22 O27A 0.93(2) 2.06(2) 2.9279(13) 155.5(18) 2_646 yes
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
C2B N3B C4B N4B 178.25(11) . . . . ?
C2B N3B C4B N5B -3.49(18) . . . . ?
C6B N5B C4B N4B -178.56(11) . . . . ?
C6B N5B C4B N3B 3.16(18) . . . . ?
C6A N5A C4A N4A 179.05(11) . . . . ?
C6A N5A C4A N3A -0.36(18) . . . . ?
C2A N3A C4A N4A -177.39(11) . . . . ?
C2A N3A C4A N5A 2.03(18) . . . . ?
C4B N5B C6B N6B -178.08(11) . . . . ?
C4B N5B C6B N1B 1.58(17) . . . . ?
C2B N1B C6B N5B -5.62(18) . . . . ?
C2B N1B C6B N6B 174.05(11) . . . . ?
C4A N3A C2A N2A 178.46(11) . . . . ?
C4A N3A C2A N1A -2.30(17) . . . . ?
C6A N1A C2A N2A -179.66(11) . . . . ?
C6A N1A C2A N3A 1.09(18) . . . . ?
O17A C17A C11A C16A 6.14(17) . . . . ?
O27A C17A C11A C16A -173.18(11) . . . . ?
O17A C17A C11A C12A -173.03(11) . . . . ?
O27A C17A C11A C12A 7.65(17) . . . . ?
O12B C12B C11B C16B 179.97(11) . . . . ?
C13B C12B C11B C16B 0.97(18) . . . . ?
O12B C12B C11B C17B 1.28(18) . . . . ?
C13B C12B C11B C17B -177.72(11) . . . . ?
C4B N3B C2B N2B 179.19(11) . . . . ?
C4B N3B C2B N1B -0.89(17) . . . . ?
C6B N1B C2B N2B -174.85(11) . . . . ?
C6B N1B C2B N3B 5.23(18) . . . . ?
C16A C11A C12A O12A 177.51(11) . . . . ?
C17A C11A C12A O12A -3.30(17) . . . . ?
C16A C11A C12A C13A -2.49(17) . . . . ?
C17A C11A C12A C13A 176.70(11) . . . . ?
C4A N5A C6A N6A 179.56(12) . . . . ?
C4A N5A C6A N1A -1.04(18) . . . . ?
C2A N1A C6A N6A -179.86(11) . . . . ?
C2A N1A C6A N5A 0.71(18) . . . . ?
C12A C11A C16A C15A 1.41(18) . . . . ?
C17A C11A C16A C15A -177.79(11) . . . . ?
O12A C12A C13A C14A -178.85(11) . . . . ?
C11A C12A C13A C14A 1.15(18) . . . . ?
C16B C11B C17B O17B 0.17(19) . . . . ?
C12B C11B C17B O17B 178.85(12) . . . . ?
C16B C11B C17B O27B -179.35(12) . . . . ?
C12B C11B C17B O27B -0.68(18) . . . . ?
O12B C12B C13B C14B -179.65(11) . . . . ?
C11B C12B C13B C14B -0.62(19) . . . . ?
C11A C16A C15A C14A 1.0(2) . . . . ?
C12A C13A C14A C15A 1.31(19) . . . . ?
C16A C15A C14A C13A -2.4(2) . . . . ?
C12B C11B C16B C15B -0.6(2) . . . . ?
C17B C11B C16B C15B 178.11(12) . . . . ?
C12B C13B C14B C15B -0.1(2) . . . . ?
C11B C16B C15B C14B -0.1(2) . . . . ?
C13B C14B C15B C16B 0.5(2) . . . . ?
