#------------------------------------------------------------------------------
#$Date: 2024-12-21 04:00:44 +0200 (Sat, 21 Dec 2024) $
#$Revision: 296939 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/97/7249708.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_7249708
loop_
_publ_author_name
'Li, Qi'
'Xie, Yifei'
'Wang, Zhipeng'
'Li, Shuang'
'Yang, Shiying'
'Yang, Dezhi'
'Zhang, Li'
'Du, Guanhua'
'Lu, Yang'
_publ_section_title
;
 Optimization of physicochemical properties of theophylline by forming
 cocrystals with amino acids
;
_journal_issue                   54
_journal_name_full               'RSC Advances'
_journal_page_first              40006
_journal_page_last               40017
_journal_paper_doi               10.1039/D4RA06804A
_journal_volume                  14
_journal_year                    2024
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C7 H8 N4 O2, C4 H9 N O2'
_chemical_formula_sum            'C11 H17 N5 O4'
_chemical_formula_weight         283.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'I -2ya'
_space_group_name_H-M_alt        'I 1 a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-06-17
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-01 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.434(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2517(2)
_cell_length_b                   21.6583(5)
_cell_length_c                   8.7412(3)
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    301.09(10)
_cell_measurement_theta_max      74.7620
_cell_measurement_theta_min      4.0440
_cell_volume                     1268.99(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.59a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.59a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.59a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    2018.3
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      301.09(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  27.00   0.50    0.05    --  -46.40  38.00 -60.00  134
  2  ω    -23.00  29.00   0.50    0.05    --  -46.40  19.00 -30.00  104
  3  ω    -23.00  29.00   0.50    0.05    --  -46.40  19.00 -90.00  104
  4  ω    -23.00  29.00   0.50    0.05    --  -46.40  19.00-150.00  104
  5  ω    -68.00 -30.00   0.50    0.05    -- -103.00  61.00-150.00   76
  6  ω    -68.00 -30.00   0.50    0.05    -- -103.00  61.00 -90.00   76
  7  ω    -68.00 -30.00   0.50    0.05    -- -103.00  61.00 -60.00   76
  8  ω   -102.00 -30.00   0.50    0.05    -- -103.00  77.00 -90.00  144
  9  ω    -68.00 -30.00   0.50    0.05    -- -103.00  61.00  30.00   76
 10  ω   -102.00 -30.00   0.50    0.05    -- -103.00  77.00  60.00  144
 11  ω   -102.00 -30.00   0.50    0.05    -- -103.00  77.00 120.00  144
 12  ω    -73.00  26.00   0.50    0.05    --  -46.40  85.00 -31.00  198
 13  ω   -118.00 -31.00   0.50    0.05    --  -46.40 -57.00-150.00  174
 14  ω   -118.00 -24.00   0.50    0.05    --  -46.40 -77.00-180.00  188
 15  ω   -118.00 -31.00   0.50    0.05    --  -46.40 -57.00 -90.00  174
 16  ω   -118.00 -24.00   0.50    0.05    --  -46.40 -77.00   0.00  188
 17  ω   -118.00 -31.00   0.50    0.05    --  -46.40 -57.00  60.00  174
 18  ω   -129.00 -30.00   0.50    0.05    -- -103.00  85.00 -31.00  198
 19  ω   -174.00 -89.00   0.50    0.05    -- -103.00 -15.00  90.00  170
 20  ω   -174.00 -80.00   0.50    0.05    -- -103.00 -77.00  30.00  188
 21  ω   -174.00 -90.00   0.50    0.05    -- -103.00 -45.00  90.00  168
 22  ω   -174.00 -90.00   0.50    0.05    -- -103.00 -30.00 120.00  168
 23  ω   -174.00 -90.00   0.50    0.05    -- -103.00 -45.00 150.00  168
 24  ω   -174.00 -86.00   0.50    0.05    -- -103.00 -61.00 -60.00  176
 25  ω   -174.00 -90.00   0.50    0.05    -- -103.00 -45.00 -90.00  168
 26  ω   -174.00 -90.00   0.50    0.05    -- -103.00 -30.00-150.00  168
 27  ω   -174.00 -79.00   0.50    0.05    -- -103.00 -85.00-150.00  190
 28  ω   -118.00 -73.00   0.50    0.05    --  -46.40-125.00   0.00   90
 29  ω     32.00  74.00   0.50    0.05    --  104.54 -61.00 -30.00   84
 30  ω     32.00  74.00   0.50    0.05    --  104.54 -61.00   0.00   84
 31  ω     85.00 176.00   0.50    0.05    --  104.54  85.00 -31.00  182
 32  ω     24.00 119.00   0.50    0.05    --   46.40  77.00  90.00  190
 33  ω    -28.00  29.00   0.50    0.05    --   46.40 -19.00 -90.00  114
 34  ω    -25.00  73.00   0.50    0.05    --   46.40 -85.00-150.00  196
 35  ω     32.00 131.00   0.50    0.05    --  104.54 -85.00-150.00  198
 36  ω     32.00 105.00   0.50    0.05    --  104.54 -95.00-180.00  146
 37  ω     32.00 111.00   0.50    0.05    --  104.54-125.00   0.00  158
 38  ω     32.00 105.00   0.50    0.05    --  104.54 -95.00 150.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1046257000
_diffrn_orient_matrix_UB_12      0.0006002000
_diffrn_orient_matrix_UB_13      0.1899916000
_diffrn_orient_matrix_UB_21      0.0949539000
_diffrn_orient_matrix_UB_22      0.0628792000
_diffrn_orient_matrix_UB_23      -0.0085896000
_diffrn_orient_matrix_UB_31      -0.1813210000
_diffrn_orient_matrix_UB_32      0.0332424000
_diffrn_orient_matrix_UB_33      0.0129550000
_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  0.0820
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10579
_diffrn_reflns_point_group_measured_fraction_full 0.924
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.109
_diffrn_reflns_theta_min         4.082
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.59a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       blocked
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details
;
 Flack x determined using 979 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.20(18)
_refine_ls_extinction_coef       0.0030(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2341
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0416
_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)+(0.0839P)²+0.0899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1139
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_full    0.847
_reflns_Friedel_fraction_max     0.783
_reflns_number_gt                2275
_reflns_number_total             2341
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra06804a2.cif
_cod_data_source_block           samp7046a
_cod_database_code               7249708
_shelx_shelxl_version_number     2019/2
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1S(H1SD,H1SE), C2S(H2SA,H2SB), C3S(H3SA,H3SB)
2.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C5(H5)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), N1S(H1SA,H1SB,H1SC)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.298
_oxdiff_exptl_absorpt_empirical_full_min 0.141
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1, -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
O1 O 0.9460(4) 0.53513(12) 0.9374(3) 0.0560(6) Uani 1 1 d . . . . .
O2 O 0.6772(4) 0.36145(10) 0.6389(3) 0.0589(7) Uani 1 1 d . . . . .
N1 N 0.7079(4) 0.54945(9) 0.6808(3) 0.0347(5) Uani 1 1 d . . . . .
N2 N 0.8044(4) 0.44919(11) 0.7889(3) 0.0388(5) Uani 1 1 d . . . . .
N3 N 0.4440(3) 0.55163(11) 0.4051(3) 0.0361(5) Uani 1 1 d . . . . .
N4 N 0.4129(4) 0.44922(11) 0.3684(3) 0.0387(5) Uani 1 1 d . . . . .
H4 H 0.371783 0.414118 0.321866 0.046 Uiso 1 1 calc R U . . .
C1 C 0.8265(5) 0.51310(14) 0.8100(4) 0.0383(6) Uani 1 1 d . . . . .
C2 C 0.6778(5) 0.41784(13) 0.6469(4) 0.0391(6) Uani 1 1 d . . . . .
C3 C 0.5580(4) 0.45926(12) 0.5229(4) 0.0332(6) Uani 1 1 d . . . . .
C4 C 0.5736(4) 0.52209(11) 0.5405(3) 0.0313(5) Uani 1 1 d . . . . .
C5 C 0.3486(5) 0.50526(13) 0.3050(4) 0.0390(6) Uani 1 1 d . . . . .
H5 H 0.247627 0.511283 0.201631 0.047 Uiso 1 1 calc R U . . .
C6 C 0.9240(6) 0.41222(17) 0.9324(5) 0.0546(9) Uani 1 1 d . . . . .
H6A H 1.063060 0.420306 0.959194 0.082 Uiso 1 1 calc R U . . .
H6B H 0.897467 0.369191 0.907210 0.082 Uiso 1 1 calc R U . . .
H6C H 0.890167 0.422874 1.025067 0.082 Uiso 1 1 calc R U . . .
C7 C 0.7308(5) 0.61628(13) 0.6875(4) 0.0459(7) Uani 1 1 d . . . . .
H7A H 0.751435 0.630303 0.591023 0.069 Uiso 1 1 calc R U . . .
H7B H 0.843534 0.627535 0.784890 0.069 Uiso 1 1 calc R U . . .
H7C H 0.612535 0.635091 0.690849 0.069 Uiso 1 1 calc R U . . .
O1S O 0.2414(3) 0.33999(9) 0.2585(3) 0.0455(5) Uani 1 1 d . . . . .
O2S O 0.0523(3) 0.26179(9) 0.1296(3) 0.0420(5) Uani 1 1 d . . . . .
N1S N 0.8789(3) 0.30810(10) 0.3474(3) 0.0358(5) Uani 1 1 d . . . . .
H1SA H 0.928980 0.298680 0.271923 0.043 Uiso 1 1 calc R U . . .
H1SB H 0.951904 0.290280 0.443200 0.043 Uiso 1 1 calc R U . . .
H1SC H 0.880828 0.348868 0.360687 0.043 Uiso 1 1 calc R U . . .
C1S C 0.3344(4) 0.28240(13) 0.0634(3) 0.0391(6) Uani 1 1 d . . . . .
H1SD H 0.263795 0.294989 -0.050622 0.047 Uiso 1 1 calc R U . . .
H1SE H 0.353732 0.238080 0.063568 0.047 Uiso 1 1 calc R U . . .
C2S C 0.5386(4) 0.31321(12) 0.1277(3) 0.0362(6) Uani 1 1 d . . . . .
H2SA H 0.600478 0.307856 0.047836 0.043 Uiso 1 1 calc R U . . .
H2SB H 0.523253 0.357133 0.141097 0.043 Uiso 1 1 calc R U . . .
C3S C 0.6711(4) 0.28563(13) 0.2917(3) 0.0368(6) Uani 1 1 d . . . . .
H3SA H 0.617501 0.295854 0.374578 0.044 Uiso 1 1 calc R U . . .
H3SB H 0.670411 0.241026 0.281442 0.044 Uiso 1 1 calc R U . . .
C8 C 0.2023(4) 0.29608(11) 0.1589(3) 0.0311(5) 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 0.0181 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
C1 N1 C7 120.7(2) . . ?
C4 N1 C1 119.6(2) . . ?
C4 N1 C7 119.7(2) . . ?
C1 N2 C2 126.8(3) . . ?
C1 N2 C6 115.4(3) . . ?
C2 N2 C6 117.8(2) . . ?
C5 N3 C4 103.3(2) . . ?
C3 N4 H4 126.9 . . ?
C5 N4 H4 126.9 . . ?
C5 N4 C3 106.1(2) . . ?
O1 C1 N1 122.0(3) . . ?
O1 C1 N2 121.0(3) . . ?
N1 C1 N2 117.0(2) . . ?
O2 C2 N2 121.4(3) . . ?
O2 C2 C3 126.8(3) . . ?
N2 C2 C3 111.8(2) . . ?
N4 C3 C2 131.7(2) . . ?
C4 C3 N4 105.5(2) . . ?
C4 C3 C2 122.8(3) . . ?
N3 C4 N1 126.4(2) . . ?
N3 C4 C3 111.7(2) . . ?
C3 C4 N1 121.9(2) . . ?
N3 C5 N4 113.4(3) . . ?
N3 C5 H5 123.3 . . ?
N4 C5 H5 123.3 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H1SA N1S H1SB 109.5 . . ?
H1SA N1S H1SC 109.5 . . ?
H1SB N1S H1SC 109.5 . . ?
C3S N1S H1SA 109.5 . . ?
C3S N1S H1SB 109.5 . . ?
C3S N1S H1SC 109.5 . . ?
H1SD C1S H1SE 107.4 . . ?
C2S C1S H1SD 108.3 . . ?
C2S C1S H1SE 108.3 . . ?
C8 C1S H1SD 108.3 . . ?
C8 C1S H1SE 108.3 . . ?
C8 C1S C2S 116.1(2) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 108.1 . . ?
C3S C2S C1S 110.7(2) . . ?
C3S C2S H2SA 109.5 . . ?
C3S C2S H2SB 109.5 . . ?
N1S C3S C2S 112.5(2) . . ?
N1S C3S H3SA 109.1 . . ?
N1S C3S H3SB 109.1 . . ?
C2S C3S H3SA 109.1 . . ?
C2S C3S H3SB 109.1 . . ?
H3SA C3S H3SB 107.8 . . ?
O1S C8 O2S 122.7(3) . . ?
O1S C8 C1S 120.6(2) . . ?
O2S C8 C1S 116.7(2) . . ?
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 C1 1.217(4) . ?
O2 C2 1.223(4) . ?
N1 C1 1.376(4) . ?
N1 C4 1.376(3) . ?
N1 C7 1.456(3) . ?
N2 C1 1.398(4) . ?
N2 C2 1.405(4) . ?
N2 C6 1.462(4) . ?
N3 C4 1.358(4) . ?
N3 C5 1.338(4) . ?
N4 H4 0.8600 . ?
N4 C3 1.376(4) . ?
N4 C5 1.342(4) . ?
C2 C3 1.420(4) . ?
C3 C4 1.369(3) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
O1S C8 1.247(3) . ?
O2S C8 1.260(3) . ?
N1S H1SA 0.8900 . ?
N1S H1SB 0.8900 . ?
N1S H1SC 0.8900 . ?
N1S C3S 1.478(4) . ?
C1S H1SD 0.9700 . ?
C1S H1SE 0.9700 . ?
C1S C2S 1.523(4) . ?
C1S C8 1.520(4) . ?
C2S H2SA 0.9700 . ?
C2S H2SB 0.9700 . ?
C2S C3S 1.511(3) . ?
C3S H3SA 0.9700 . ?
C3S H3SB 0.9700 . ?
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
O2 C2 C3 N4 1.2(6) . . . . ?
O2 C2 C3 C4 -177.7(3) . . . . ?
N2 C2 C3 N4 -178.5(3) . . . . ?
N2 C2 C3 C4 2.6(4) . . . . ?
N4 C3 C4 N1 -179.1(3) . . . . ?
N4 C3 C4 N3 0.5(3) . . . . ?
C1 N1 C4 N3 178.5(3) . . . . ?
C1 N1 C4 C3 -2.0(5) . . . . ?
C1 N2 C2 O2 176.4(3) . . . . ?
C1 N2 C2 C3 -3.8(4) . . . . ?
C2 N2 C1 O1 -177.7(3) . . . . ?
C2 N2 C1 N1 2.2(5) . . . . ?
C2 C3 C4 N1 0.1(5) . . . . ?
C2 C3 C4 N3 179.7(3) . . . . ?
C3 N4 C5 N3 1.4(3) . . . . ?
C4 N1 C1 O1 -179.2(3) . . . . ?
C4 N1 C1 N2 0.9(4) . . . . ?
C4 N3 C5 N4 -1.1(3) . . . . ?
C5 N3 C4 N1 179.9(3) . . . . ?
C5 N3 C4 C3 0.3(3) . . . . ?
C5 N4 C3 C2 179.8(3) . . . . ?
C5 N4 C3 C4 -1.1(3) . . . . ?
C6 N2 C1 O1 3.7(5) . . . . ?
C6 N2 C1 N1 -176.4(3) . . . . ?
C6 N2 C2 O2 -5.0(5) . . . . ?
C6 N2 C2 C3 174.8(3) . . . . ?
C7 N1 C1 O1 4.2(5) . . . . ?
C7 N1 C1 N2 -175.7(3) . . . . ?
C7 N1 C4 N3 -4.9(5) . . . . ?
C7 N1 C4 C3 174.6(3) . . . . ?
C1S C2S C3S N1S 172.2(2) . . . . ?
C2S C1S C8 O1S 15.3(4) . . . . ?
C2S C1S C8 O2S -165.9(2) . . . . ?
C8 C1S C2S C3S 69.6(3) . . . . ?
