#------------------------------------------------------------------------------
#$Date: 2025-08-06 01:08:45 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301603 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/91/7719115.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_7719115
loop_
_publ_author_name
'Wang, Yihao'
'Yan, Zhengguang'
'Li, Chen'
'Du, Yiping'
'Xiao, Jiawen'
_publ_section_title
;
 Efficient single-phase tunable dual-color emission copper(I)
 scintillators for X-ray imaging.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11732
_journal_page_last               11742
_journal_paper_doi               10.1039/d5dt01122a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'Br5 Cu2, 4(C4 H10 N O), Br, 3.104(H1.289 O0.322)'
_chemical_formula_sum            'C16 H44 Br6 Cu2 N4 O5'
_chemical_formula_weight         979.09
_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     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2lc538
_audit_creation_date             2025-05-30
_audit_creation_method
;FinalCif V138 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-07-01 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                105.778(3)
_cell_angle_beta                 104.598(2)
_cell_angle_gamma                101.286(2)
_cell_formula_units_Z            1
_cell_length_a                   6.7234(2)
_cell_length_b                   11.1613(3)
_cell_length_c                   11.6567(4)
_cell_measurement_reflns_used    12637
_cell_measurement_temperature    293.3(4)
_cell_measurement_theta_max      28.5880
_cell_measurement_theta_min      3.6000
_cell_volume                     781.13(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.3(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3376
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00 -43.00   1.00    8.00    --  -10.04 154.00  92.03   43
  2  ω    -81.00 -38.00   1.00    8.00    --  -10.04 148.00 -82.04   43
  3  ω    -17.00  84.00   1.00    8.00    --   10.82  57.00 -30.00  101
  4  ω    -17.00  84.00   1.00    8.00    --   10.82  57.00  90.00  101
  5  ω    -42.00  43.00   1.00    8.00    --   10.82 -77.00  60.00   85
  6  ω    -42.00  43.00   1.00    8.00    --   10.82 -77.00 -60.00   85
  7  ω    -42.00  43.00   1.00    8.00    --   10.82 -77.00-180.00   85
  8  ω    -17.00  84.00   1.00    8.00    --   10.82  57.00-150.00  101
  9  ω    -43.00  21.00   1.00    8.00    --  -10.04  77.00-180.00   64
 10  ω    -83.00 -41.00   1.00    8.00    --  -10.04 151.00-131.55   42
 11  ω    -42.00  23.00   1.00    8.00    --  -10.04 -77.00-180.00   65
 12  ω    -82.00 -39.00   1.00    8.00    --  -10.04 149.00 156.90   43
 13  ω      9.00  70.00   1.00    8.00    --   10.82-131.00 -49.00   61
 14  ω     13.00  75.00   1.00    8.00    --   10.82-138.00 134.00   62
 15  ω    -42.00  23.00   1.00    8.00    --  -10.04 -77.00  30.00   65
 16  ω    -77.00 -46.00   1.00    8.00    --   10.82   0.00-150.00   31
 17  ω    -77.00  99.00   1.00    8.00    --   10.82   0.00-180.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0435865000
_diffrn_orient_matrix_UB_12      0.0402041000
_diffrn_orient_matrix_UB_13      0.0642363000
_diffrn_orient_matrix_UB_21      0.0255674000
_diffrn_orient_matrix_UB_22      0.0551473000
_diffrn_orient_matrix_UB_23      -0.0183730000
_diffrn_orient_matrix_UB_31      -0.1018417000
_diffrn_orient_matrix_UB_32      0.0092372000
_diffrn_orient_matrix_UB_33      -0.0012498000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27554
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.603
_diffrn_reflns_theta_min         3.303
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.065
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.081
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.974
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         4105
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0765
_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)+18.1322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.1849
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3457
_reflns_number_total             4105
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01122a3.cif
_cod_data_source_block           2_auto
_cod_depositor_comments
'Adding full bibliography for 7719113--7719115.cif.'
_cod_original_cell_volume        781.13(4)
_cod_database_code               7719115
_diffrn_oxdiff_ac3_digest_hkl    41dc12277604d785ec8e37c4d1e893d983b4d5
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O3) = Uanis(O4)
3. Others
 Sof(H4C)=Sof(H4D)=1-FVAR(1)
 Sof(O4)=0.5*(1-FVAR(2))
 Sof(O3)=0.5*FVAR(2)
 Sof(H3C)=Sof(H3D)=FVAR(1)
 Fixed Sof: Br4(0.41) Br5(0.09)
 Fixed X: O3(0.280066) O4(0.14705)
 Fixed Y: O3(0.513083) O4(0.54904)
 Fixed Z: O3(0.05013) O4(-0.008739)
4.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2C,H2D), C2(H2A,H2B), C8(H8A,H8B), C1(H1C,H1D), C4(H4A,H4B),
 C7(H7A,H7B), C5(H5A,H5B), C3(H3A,H3B), C6(H6A,H6B)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.459
_oxdiff_exptl_absorpt_empirical_full_min 0.538
_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.
;
_shelx_estimated_absorpt_t_min   0.385
_shelx_estimated_absorpt_t_max   0.435
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
Br2 Br 0.500000 0.500000 0.500000 0.0336(3) Uani 1 2 d S . P . .
Br3 Br 0.00212(18) 0.17489(10) 0.38494(11) 0.0418(3) Uani 1 1 d . . . . .
Br1 Br 0.07648(18) 0.49783(12) 0.68683(10) 0.0430(3) Uani 1 1 d . . . . .
Cu1 Cu 0.0963(3) 0.41122(15) 0.47224(15) 0.0506(4) Uani 1 1 d . . . . .
O1 O 0.2907(14) 0.0883(9) -0.0028(8) 0.054(2) Uani 1 1 d . . . . .
O2 O 0.6443(15) 0.0729(8) -0.2946(9) 0.056(2) Uani 1 1 d . . . . .
N1 N 0.2608(16) 0.2870(9) 0.1993(9) 0.042(2) Uani 1 1 d . . . . .
H1A H 0.218309 0.308487 0.266578 0.050 Uiso 1 1 calc R U . . .
H1B H 0.320206 0.360200 0.188813 0.050 Uiso 1 1 calc R U . . .
N2 N 0.4518(16) 0.2549(10) -0.3707(10) 0.047(2) Uani 1 1 d . . . . .
H2C H 0.520941 0.330986 -0.309876 0.056 Uiso 1 1 calc R U . . .
H2D H 0.352528 0.268432 -0.428645 0.056 Uiso 1 1 calc R U . . .
C2 C 0.4789(19) 0.1678(11) 0.0988(11) 0.045(3) Uani 1 1 d . . . . .
H2A H 0.543559 0.241689 0.078665 0.054 Uiso 1 1 calc R U . . .
H2B H 0.581620 0.118493 0.110735 0.054 Uiso 1 1 calc R U . . .
C8 C 0.754(2) 0.1619(12) -0.3369(12) 0.048(3) Uani 1 1 d . . . . .
H8A H 0.846860 0.122895 -0.377173 0.057 Uiso 1 1 calc R U . . .
H8B H 0.844765 0.237161 -0.264735 0.057 Uiso 1 1 calc R U . . .
C1 C 0.4251(19) 0.2167(12) 0.2231(11) 0.046(3) Uani 1 1 d . . . . .
H1C H 0.370224 0.143833 0.247525 0.055 Uiso 1 1 calc R U . . .
H1D H 0.553147 0.274416 0.290670 0.055 Uiso 1 1 calc R U . . .
C4 C 0.143(2) 0.1640(17) -0.0219(12) 0.067(4) Uani 1 1 d . . . . .
H4A H 0.018206 0.111745 -0.094586 0.081 Uiso 1 1 calc R U . . .
H4B H 0.210394 0.238394 -0.040226 0.081 Uiso 1 1 calc R U . . .
C7 C 0.608(2) 0.2073(12) -0.4299(12) 0.055(3) Uani 1 1 d . . . . .
H7A H 0.693058 0.276615 -0.447805 0.066 Uiso 1 1 calc R U . . .
H7B H 0.532549 0.135965 -0.508425 0.066 Uiso 1 1 calc R U . . .
C5 C 0.3431(19) 0.1665(13) -0.3168(13) 0.051(3) Uani 1 1 d . . . . .
H5A H 0.242876 0.090104 -0.384096 0.062 Uiso 1 1 calc R U . . .
H5B H 0.263312 0.209924 -0.268837 0.062 Uiso 1 1 calc R U . . .
C3 C 0.0710(18) 0.2101(13) 0.0873(12) 0.049(3) Uani 1 1 d . . . . .
H3A H -0.007816 0.136669 0.102498 0.059 Uiso 1 1 calc R U . . .
H3B H -0.023234 0.263387 0.070653 0.059 Uiso 1 1 calc R U . . .
C6 C 0.508(2) 0.1265(13) -0.2318(13) 0.057(3) Uani 1 1 d . . . . .
H6A H 0.595453 0.201608 -0.158617 0.068 Uiso 1 1 calc R U . . .
H6B H 0.435610 0.062679 -0.202650 0.068 Uiso 1 1 calc R U . . .
Br4 Br 0.3732(6) 0.5176(3) 0.0726(3) 0.0473(7) Uani 0.41 1 d . . P A -1
Br5 Br 0.433(3) 0.5198(17) 0.1708(18) 0.069(4) Uani 0.09 1 d . . P B -2
O3 O 0.280066 0.513083 0.050130 0.031(5) Uani 0.322(12) 1 d . U P C -3
H3C H 0.145700 0.493540 0.037110 0.047 Uiso 0.64(2) 1 d R U P C -3
H3D H 0.292500 0.477280 -0.021030 0.047 Uiso 0.64(2) 1 d R U P C -3
O4 O 0.147050 0.549040 -0.008739 0.031(5) Uani 0.178(12) 1 d . U P C -4
H4C H 0.258480 0.597050 0.052410 0.047 Uiso 0.36(2) 1 d R U P C -4
H4D H 0.169820 0.545780 -0.077870 0.047 Uiso 0.36(2) 1 d R U P C -4
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
Cu1 Br2 Cu1 180.0 . 2_666 ?
Cu1 Br1 Cu1 63.11(6) . 2_566 ?
Br3 Cu1 Br2 107.25(6) . . ?
Br3 Cu1 Br1 110.91(7) . 2_566 ?
Br3 Cu1 Br1 114.82(7) . . ?
Br3 Cu1 Cu1 137.88(11) . 2_566 ?
Br1 Cu1 Br2 103.85(6) . . ?
Br1 Cu1 Br2 101.44(6) 2_566 . ?
Br1 Cu1 Br1 116.89(6) . 2_566 ?
Br1 Cu1 Cu1 58.05(7) 2_566 2_566 ?
Br1 Cu1 Cu1 58.84(7) . 2_566 ?
Cu1 Cu1 Br2 114.71(9) 2_566 . ?
C2 O1 C4 108.8(10) . . ?
C8 O2 C6 111.2(9) . . ?
H1A N1 H1B 107.7 . . ?
C1 N1 H1A 108.9 . . ?
C1 N1 H1B 108.9 . . ?
C3 N1 H1A 108.9 . . ?
C3 N1 H1B 108.9 . . ?
C3 N1 C1 113.3(9) . . ?
H2C N2 H2D 107.5 . . ?
C7 N2 H2C 108.5 . . ?
C7 N2 H2D 108.5 . . ?
C5 N2 H2C 108.5 . . ?
C5 N2 H2D 108.5 . . ?
C5 N2 C7 115.0(9) . . ?
O1 C2 H2A 109.5 . . ?
O1 C2 H2B 109.5 . . ?
O1 C2 C1 110.9(9) . . ?
H2A C2 H2B 108.1 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
O2 C8 H8A 108.7 . . ?
O2 C8 H8B 108.7 . . ?
O2 C8 C7 114.1(10) . . ?
H8A C8 H8B 107.6 . . ?
C7 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
N1 C1 C2 107.8(10) . . ?
N1 C1 H1C 110.2 . . ?
N1 C1 H1D 110.2 . . ?
C2 C1 H1C 110.2 . . ?
C2 C1 H1D 110.2 . . ?
H1C C1 H1D 108.5 . . ?
O1 C4 H4A 108.9 . . ?
O1 C4 H4B 108.9 . . ?
O1 C4 C3 113.4(11) . . ?
H4A C4 H4B 107.7 . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
N2 C7 C8 107.8(10) . . ?
N2 C7 H7A 110.1 . . ?
N2 C7 H7B 110.1 . . ?
C8 C7 H7A 110.1 . . ?
C8 C7 H7B 110.1 . . ?
H7A C7 H7B 108.5 . . ?
N2 C5 H5A 109.8 . . ?
N2 C5 H5B 109.8 . . ?
N2 C5 C6 109.5(10) . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
N1 C3 H3A 109.9 . . ?
N1 C3 H3B 109.9 . . ?
C4 C3 N1 109.1(10) . . ?
C4 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
O2 C6 C5 112.2(11) . . ?
O2 C6 H6A 109.2 . . ?
O2 C6 H6B 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
H3C O3 H3D 104.5 . . ?
H4C O4 H4D 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
Br2 Cu1 2.6043(16) . ?
Br2 Cu1 2.6043(16) 2_666 ?
Br3 Cu1 2.4405(19) . ?
Br1 Cu1 2.4725(19) . ?
Br1 Cu1 2.494(2) 2_566 ?
Cu1 Cu1 2.599(3) 2_566 ?
O1 C2 1.423(14) . ?
O1 C4 1.441(17) . ?
O2 C8 1.393(14) . ?
O2 C6 1.429(15) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C1 1.489(15) . ?
N1 C3 1.480(14) . ?
N2 H2C 0.8900 . ?
N2 H2D 0.8900 . ?
N2 C7 1.500(17) . ?
N2 C5 1.480(14) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.562(15) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.533(17) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.471(18) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.515(17) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
O3 H3C 0.8500 . ?
O3 H3D 0.8500 . ?
O4 H4C 0.8500 . ?
O4 H4D 0.8500 . ?
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
O1 C2 C1 N1 -56.8(12) . . . . ?
O1 C4 C3 N1 57.1(16) . . . . ?
O2 C8 C7 N2 52.8(14) . . . . ?
N2 C5 C6 O2 -53.9(15) . . . . ?
C2 O1 C4 C3 -62.3(15) . . . . ?
C8 O2 C6 C5 59.5(14) . . . . ?
C1 N1 C3 C4 -53.3(14) . . . . ?
C4 O1 C2 C1 60.9(13) . . . . ?
C7 N2 C5 C6 50.2(15) . . . . ?
C5 N2 C7 C8 -48.5(13) . . . . ?
C3 N1 C1 C2 52.8(12) . . . . ?
C6 O2 C8 C7 -59.7(14) . . . . ?
