#------------------------------------------------------------------------------
#$Date: 2025-04-29 05:04:59 +0300 (Tue, 29 Apr 2025) $
#$Revision: 299443 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/45/1574548.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1574548
loop_
_publ_author_name
'Grabowski, Szymon'
'Nowakowska, Klaudia'
'Butkiewicz, Helena'
'Hoser, Anna'
'Wesełucha-Birczyńska, Aleksandra'
'Seidler, Tomasz'
'Moskal, Paulina'
'Gryl, Marlena'
_publ_section_title
;
 Additive-driven microwave crystallization of tyramine polymorphs and
 salts: a quantum crystallography perspective.
;
_journal_issue                   3
_journal_name_full               IUCrJ
_journal_paper_doi               10.1107/S2052252525002210
_journal_volume                  12
_journal_year                    2025
_chemical_formula_sum            'C16.67 H24 N3.33 O4'
_chemical_formula_weight         335.06
_chemical_name_common
;
'tyraminium barbitalate acetonitrile ⟨1⁺/1⁻/1⟩\\'
;
_chemical_name_systematic
;
2-(4-Hydroxyphenyl)ethanaminium
5,5-diethyl-2,4,6-trioxotetrahydro-2H-pyrimidin-1-ide
monohydrate
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            36
_cell_length_a                   17.23677(6)
_cell_length_b                   17.23677(6)
_cell_length_c                   62.5877(3)
_cell_measurement_reflns_used    153488
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.7820
_cell_measurement_theta_min      4.0710
_cell_volume                     16103.91(11)
_computing_cell_refinement       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_molecular_graphics    'WinGX, (Farrugia, 2012)'
_computing_publication_material  'Mercury, (Macrae, 2020)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_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  0.0480
_diffrn_reflns_av_unetI/netI     0.0106
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       79
_diffrn_reflns_limit_l_min       -79
_diffrn_reflns_number            188207
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.095
_diffrn_reflns_theta_min         4.093
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.100a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       block
_exptl_crystal_F_000             6456
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3904
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0635
_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)+(0.0088P)²+214.7868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1484
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3872
_reflns_number_total             3914
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            pen5003.cif
_cod_data_source_block           C2
_cod_original_cell_volume        16103.89(14)
_cod_database_code               1574548
_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   0.820
_shelx_estimated_absorpt_t_max   0.878
_oxdiff_exptl_absorpt_empirical_full_min 0.763
_oxdiff_exptl_absorpt_empirical_full_max 1.279
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'
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
O2A O 0.86262(12) -0.03609(12) 0.07417(3) 0.0175(4) Uani 1 1 d . . . . .
O4A O 0.69681(13) 0.02843(13) 0.11837(3) 0.0269(4) Uani 1 1 d . . . . .
O1B O 0.73150(13) 0.15673(14) 0.02801(3) 0.0259(4) Uani 1 1 d . . . . .
H1B H 0.6986 0.1090 0.0347 0.031 Uiso 1 1 calc R U . . .
O6A O 0.99666(13) 0.24286(14) 0.10083(4) 0.0329(5) Uani 1 1 d . . . . .
N2B N 1.15099(14) 0.30778(14) 0.05664(3) 0.0157(4) Uani 1 1 d . . . . .
H2BA H 1.1072 0.3206 0.0600 0.019 Uiso 1 1 calc R U . . .
H2BB H 1.2036 0.3494 0.0626 0.019 Uiso 1 1 calc R U . . .
H2BC H 1.1358 0.2525 0.0617 0.019 Uiso 1 1 calc R U . . .
N1A N 0.92886(14) 0.10011(14) 0.08947(3) 0.0174(4) Uani 1 1 d . . . . .
H1A H 0.9795 0.1103 0.0836 0.021 Uiso 1 1 calc R U . . .
N3A N 0.77684(14) -0.00838(14) 0.09691(3) 0.0165(4) Uani 1 1 d . . . . .
C5B C 0.92955(17) 0.13209(17) 0.03574(4) 0.0173(5) Uani 1 1 d . . . . .
H5B H 0.9454 0.0923 0.0423 0.021 Uiso 1 1 calc R U . . .
C4B C 0.99488(17) 0.20686(17) 0.02506(4) 0.0165(5) Uani 1 1 d . . . . .
C7B C 1.08880(16) 0.22272(17) 0.02268(4) 0.0183(5) Uani 1 1 d . . . . .
H7BA H 1.1023 0.2240 0.0073 0.022 Uiso 1 1 calc R U . . .
H7BB H 1.0913 0.1715 0.0291 0.022 Uiso 1 1 calc R U . . .
C1B C 0.81739(17) 0.17212(18) 0.02762(4) 0.0186(5) Uani 1 1 d . . . . .
C2A C 0.85429(16) 0.01547(16) 0.08662(4) 0.0151(5) Uani 1 1 d . . . . .
C4A C 0.76889(17) 0.05159(17) 0.10924(4) 0.0193(5) Uani 1 1 d . . . . .
C8B C 1.16142(17) 0.30905(17) 0.03291(4) 0.0191(5) Uani 1 1 d . . . . .
H8BA H 1.2210 0.3170 0.0294 0.023 Uiso 1 1 calc R U . . .
H8BB H 1.1584 0.3606 0.0269 0.023 Uiso 1 1 calc R U . . .
C3B C 0.96982(17) 0.26514(17) 0.01586(4) 0.0180(5) Uani 1 1 d . . . . .
H3B H 1.0134 0.3170 0.0085 0.022 Uiso 1 1 calc R U . . .
C5A C 0.84572(18) 0.14724(18) 0.11276(4) 0.0215(5) Uani 1 1 d . . . . .
C6B C 0.84137(17) 0.11386(17) 0.03709(4) 0.0188(5) Uani 1 1 d . . . . .
H6B H 0.7978 0.0620 0.0444 0.023 Uiso 1 1 calc R U . . .
C6A C 0.92979(17) 0.16843(18) 0.10063(4) 0.0215(5) Uani 1 1 d . . . . .
C2B C 0.88240(17) 0.24836(17) 0.01726(4) 0.0187(5) Uani 1 1 d . . . . .
H2B H 0.8669 0.2892 0.0111 0.022 Uiso 1 1 calc R U . . .
C8A C 0.7934(2) 0.2099(2) 0.08219(5) 0.0311(6) Uani 1 1 d . . . . .
H8AA H 0.8483 0.2303 0.0738 0.037 Uiso 1 1 calc R U . . .
H8AB H 0.7681 0.2486 0.0792 0.037 Uiso 1 1 calc R U . . .
H8AC H 0.7498 0.1481 0.0783 0.037 Uiso 1 1 calc R U . . .
C7A C 0.81521(19) 0.21413(18) 0.10591(5) 0.0274(6) Uani 1 1 d . . . . .
H7AA H 0.7614 0.2017 0.1143 0.033 Uiso 1 1 calc R U . . .
H7AB H 0.8632 0.2756 0.1094 0.033 Uiso 1 1 calc R U . . .
C9A C 0.8692(2) 0.1584(2) 0.13688(5) 0.0344(7) Uani 1 1 d . . . . .
H9AA H 0.9150 0.2217 0.1396 0.041 Uiso 1 1 calc R U . . .
H9AB H 0.8149 0.1458 0.1451 0.041 Uiso 1 1 calc R U . . .
C10A C 0.9038(3) 0.0989(3) 0.14533(5) 0.0447(9) Uani 1 1 d . . . . .
H10A H 0.9583 0.1116 0.1376 0.067 Uiso 1 1 calc R U . . .
H10B H 0.8581 0.0359 0.1433 0.067 Uiso 1 1 calc R U . . .
H10C H 0.9174 0.1107 0.1606 0.067 Uiso 1 1 calc R U . . .
N2 N 0.6667 0.3333 -0.0017(2) 0.059(3) Uani 0.5 3 d S T P A 1
C2 C 0.6667 0.3333 0.0160(2) 0.040(3) Uani 0.5 3 d DS T P A 1
C3 C 0.6667 0.3333 0.0399(2) 0.060(6) Uani 0.5 3 d DS T P A 1
H3A H 0.6052 0.3089 0.0451 0.071 Uiso 0.1667 1 calc R U P A 1
H3C H 0.7037 0.3948 0.0451 0.071 Uiso 0.1667 1 calc R U P A 1
H3D H 0.6911 0.2963 0.0451 0.071 Uiso 0.1667 1 calc R U P A 1
N2' N 0.6667 0.3333 0.09359(17) 0.042(2) Uani 0.5 3 d S T P B 2
C2' C 0.6667 0.3333 0.1114(2) 0.032(2) Uani 0.5 3 d DS T P B 2
C3' C 0.6667 0.3333 0.1354(2) 0.051(5) Uani 0.5 3 d DS T P B 2
H3'A H 0.6237 0.3504 0.1406 0.061 Uiso 0.1667 1 calc R U P B 2
H3'B H 0.7267 0.3763 0.1406 0.061 Uiso 0.1667 1 calc R U P B 2
H3'C H 0.6496 0.2733 0.1406 0.061 Uiso 0.1667 1 calc R U P B 2
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
C1B O1B H1B 109.5 . . ?
C8B N2B H2BA 109.5 . . ?
C8B N2B H2BB 109.5 . . ?
H2BA N2B H2BB 109.5 . . ?
C8B N2B H2BC 109.5 . . ?
H2BA N2B H2BC 109.5 . . ?
H2BB N2B H2BC 109.5 . . ?
C6A N1A C2A 125.3(2) . . ?
C6A N1A H1A 117.4 . . ?
C2A N1A H1A 117.4 . . ?
C2A N3A C4A 120.2(2) . . ?
C4B C5B C6B 121.8(2) . . ?
C4B C5B H5B 119.1 . . ?
C6B C5B H5B 119.1 . . ?
C5B C4B C3B 117.8(2) . . ?
C5B C4B C7B 121.0(2) . . ?
C3B C4B C7B 121.2(2) . . ?
C4B C7B C8B 114.7(2) . . ?
C4B C7B H7BA 108.6 . . ?
C8B C7B H7BA 108.6 . . ?
C4B C7B H7BB 108.6 . . ?
C8B C7B H7BB 108.6 . . ?
H7BA C7B H7BB 107.6 . . ?
O1B C1B C2B 118.3(2) . . ?
O1B C1B C6B 122.3(2) . . ?
C2B C1B C6B 119.3(2) . . ?
O2A C2A N3A 122.2(2) . . ?
O2A C2A N1A 117.0(2) . . ?
N3A C2A N1A 120.9(2) . . ?
O4A C4A N3A 119.1(2) . . ?
O4A C4A C5A 118.0(2) . . ?
N3A C4A C5A 122.9(2) . . ?
N2B C8B C7B 111.6(2) . . ?
N2B C8B H8BA 109.3 . . ?
C7B C8B H8BA 109.3 . . ?
N2B C8B H8BB 109.3 . . ?
C7B C8B H8BB 109.3 . . ?
H8BA C8B H8BB 108.0 . . ?
C2B C3B C4B 121.1(2) . . ?
C2B C3B H3B 119.4 . . ?
C4B C3B H3B 119.4 . . ?
C6A C5A C4A 113.4(2) . . ?
C6A C5A C7A 108.8(2) . . ?
C4A C5A C7A 109.3(2) . . ?
C6A C5A C9A 107.5(2) . . ?
C4A C5A C9A 107.8(2) . . ?
C7A C5A C9A 110.0(2) . . ?
C5B C6B C1B 119.7(2) . . ?
C5B C6B H6B 120.2 . . ?
C1B C6B H6B 120.2 . . ?
O6A C6A N1A 120.6(3) . . ?
O6A C6A C5A 122.4(3) . . ?
N1A C6A C5A 117.0(2) . . ?
C3B C2B C1B 120.3(2) . . ?
C3B C2B H2B 119.8 . . ?
C1B C2B H2B 119.8 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C8A C7A C5A 113.7(2) . . ?
C8A C7A H7AA 108.8 . . ?
C5A C7A H7AA 108.8 . . ?
C8A C7A H7AB 108.8 . . ?
C5A C7A H7AB 108.8 . . ?
H7AA C7A H7AB 107.7 . . ?
C10A C9A C5A 114.9(3) . . ?
C10A C9A H9AA 108.5 . . ?
C5A C9A H9AA 108.5 . . ?
C10A C9A H9AB 108.5 . . ?
C5A C9A H9AB 108.5 . . ?
H9AA C9A H9AB 107.5 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
N2 C2 C3 180.0 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
C2 C3 H3D 109.5 . . ?
H3A C3 H3D 109.5 . . ?
H3C C3 H3D 109.5 . . ?
C2' N2' N2' 180.0 . 16_554 ?
N2' C2' C3' 180.0 . . ?
C2' C3' H3'A 109.5 . . ?
C2' C3' H3'B 109.5 . . ?
H3'A C3' H3'B 109.5 . . ?
C2' C3' H3'C 109.5 . . ?
H3'A C3' H3'C 109.5 . . ?
H3'B C3' H3'C 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
O2A C2A 1.243(3) . ?
O4A C4A 1.238(3) . ?
O1B C1B 1.367(3) . ?
O1B H1B 0.8400 . ?
O6A C6A 1.223(3) . ?
N2B C8B 1.495(3) . ?
N2B H2BA 0.9100 . ?
N2B H2BB 0.9100 . ?
N2B H2BC 0.9100 . ?
N1A C6A 1.363(3) . ?
N1A C2A 1.392(3) . ?
N1A H1A 0.8800 . ?
N3A C2A 1.348(3) . ?
N3A C4A 1.351(3) . ?
C5B C4B 1.387(3) . ?
C5B C6B 1.392(4) . ?
C5B H5B 0.9500 . ?
C4B C3B 1.400(4) . ?
C4B C7B 1.508(3) . ?
C7B C8B 1.526(3) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C1B C2B 1.390(4) . ?
C1B C6B 1.395(4) . ?
C4A C5A 1.529(4) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C3B C2B 1.388(4) . ?
C3B H3B 0.9500 . ?
C5A C6A 1.510(4) . ?
C5A C7A 1.548(4) . ?
C5A C9A 1.550(4) . ?
C6B H6B 0.9500 . ?
C2B H2B 0.9500 . ?
C8A C7A 1.524(4) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C9A C10A 1.518(5) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
N2 C2 1.105(18) . ?
C2 C3 1.500(2) . ?
C3 H3A 0.9800 . ?
C3 H3C 0.9800 . ?
C3 H3D 0.9800 . ?
N2' C2' 1.115(16) . ?
N2' N2' 1.28(2) 16_554 ?
C2' C3' 1.500(2) . ?
C3' H3'A 0.9800 . ?
C3' H3'B 0.9800 . ?
C3' H3'C 0.9800 . ?
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
O1B H1B O4A 0.84 1.86 2.698(3) 172.3 17_654
N2B H2BA O6A 0.91 2.01 2.783(3) 142.0 16_554
N2B H2BB N3A 0.91 1.95 2.850(3) 168.8 18_644
N2B H2BC O2A 0.91 1.93 2.837(3) 176.4 3_765
N1A H1A O2A 0.88 2.00 2.873(3) 172.3 3_765
C8B H8BA O4A 0.99 2.45 3.239(3) 136.8 18_644
C6B H6B O4A 0.95 2.44 3.145(3) 131.3 17_654
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
C6B C5B C4B C3B 1.1(4) . . . . ?
C6B C5B C4B C7B -176.5(2) . . . . ?
C5B C4B C7B C8B -119.0(3) . . . . ?
C3B C4B C7B C8B 63.5(3) . . . . ?
C4A N3A C2A O2A -175.8(2) . . . . ?
C4A N3A C2A N1A 3.8(4) . . . . ?
C6A N1A C2A O2A 172.8(2) . . . . ?
C6A N1A C2A N3A -6.8(4) . . . . ?
C2A N3A C4A O4A 179.3(2) . . . . ?
C2A N3A C4A C5A -1.6(4) . . . . ?
C4B C7B C8B N2B 64.4(3) . . . . ?
C5B C4B C3B C2B -0.4(4) . . . . ?
C7B C4B C3B C2B 177.1(2) . . . . ?
O4A C4A C5A C6A -179.2(2) . . . . ?
N3A C4A C5A C6A 1.6(4) . . . . ?
O4A C4A C5A C7A -57.6(3) . . . . ?
N3A C4A C5A C7A 123.3(3) . . . . ?
O4A C4A C5A C9A 61.9(3) . . . . ?
N3A C4A C5A C9A -117.2(3) . . . . ?
C4B C5B C6B C1B -0.4(4) . . . . ?
O1B C1B C6B C5B 178.5(2) . . . . ?
C2B C1B C6B C5B -1.0(4) . . . . ?
C2A N1A C6A O6A -174.0(3) . . . . ?
C2A N1A C6A C5A 6.8(4) . . . . ?
C4A C5A C6A O6A 176.8(3) . . . . ?
C7A C5A C6A O6A 55.0(4) . . . . ?
C9A C5A C6A O6A -64.1(4) . . . . ?
C4A C5A C6A N1A -4.0(3) . . . . ?
C7A C5A C6A N1A -125.8(3) . . . . ?
C9A C5A C6A N1A 115.1(3) . . . . ?
C4B C3B C2B C1B -1.0(4) . . . . ?
O1B C1B C2B C3B -177.9(2) . . . . ?
C6B C1B C2B C3B 1.7(4) . . . . ?
C6A C5A C7A C8A 60.7(3) . . . . ?
C4A C5A C7A C8A -63.6(3) . . . . ?
C9A C5A C7A C8A 178.2(2) . . . . ?
C6A C5A C9A C10A -59.2(3) . . . . ?
C4A C5A C9A C10A 63.4(3) . . . . ?
C7A C5A C9A C10A -177.6(3) . . . . ?
