#------------------------------------------------------------------------------
#$Date: 2021-07-03 06:19:27 +0200 (Sat 03 de Jul de 2021) $
#$Revision: 266933 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/31/7243141.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_7243141
loop_
_publ_author_name
'Petrenko, Yuliia P.'
'Piasta, Karolina'
'Khomenko, Dmytro M.'
'Doroshchuk, Roman O.'
'Shova, Sergiu'
'Novitchi, Ghénadie'
'Toporivska, Yuliya'
'Gumienna-Kontecka, Elzbieta'
'Martins, Luísa M. D. R. S.'
'Lampeka, Rostyslav D.'
_publ_section_title
;
 An investigation of two copper(ii) complexes with a triazole derivative
 as a ligand: magnetic and catalytic properties
;
_journal_issue                   38
_journal_name_full               'RSC Advances'
_journal_page_first              23442
_journal_page_last               23449
_journal_paper_doi               10.1039/D1RA03107D
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C16 H14 Cu N8'
_chemical_formula_sum            'C16 H14 Cu N8'
_chemical_formula_weight         381.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-07 deposited with the CCDC.	2021-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.648(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3383(4)
_cell_length_b                   9.0913(6)
_cell_length_c                   15.5717(10)
_cell_measurement_reflns_used    932
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5400
_cell_measurement_theta_min      2.5850
_cell_volume                     752.06(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  24.00   1.00   10.00    --  -15.44 -99.00 -60.00   35
  2  ω     -9.00  82.00   1.00   10.00    --   17.71  77.00 150.00   91
  3  ω    -49.00  44.00   1.00   10.00    --   17.71 -77.00  30.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0515492000
_diffrn_orient_matrix_UB_12      -0.0398486000
_diffrn_orient_matrix_UB_13      0.0367145000
_diffrn_orient_matrix_UB_21      -0.0924901000
_diffrn_orient_matrix_UB_22      0.0303394000
_diffrn_orient_matrix_UB_23      0.0245358000
_diffrn_orient_matrix_UB_31      -0.0813400000
_diffrn_orient_matrix_UB_32      -0.0598440000
_diffrn_orient_matrix_UB_33      -0.0120018000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3075
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.597
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.470
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_description       prism
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0421
_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)+(0.0460P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1065
_reflns_Friedel_coverage         0.000
_reflns_number_gt                997
_reflns_number_total             1336
_reflns_threshold_expression     'I > 2σ(I)'
_iucr_refine_instructions_details
;
TITL shi_3410_rola_a.res in P2(1)/c
    shi_3410_rola.res
    created by SHELXL-2018/3 at 18:34:04 on 15-Oct-2019
REM Old TITL shI_3410_roLa in P21/c #14
REM SHELXT solution in P2(1)/c
REM R1 0.156, Rweak 0.370, Alpha 0.047, Orientation as input
REM Formula found by SHELXT: C22 N1 Cu
CELL 0.71073 5.338334 9.091277 15.57172 90 95.6479 90
ZERR 2 0.000381 0.00056 0.001009 0 0.0064 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Cu N
UNIT 32 28 2 16
EQIV $1 2-X,1-Y,1-Z

L.S. 15
PLAN  5
SIZE 0.02 0.05 0.2
HTAB C1 N3_$1
BOND $H
CONF
fmap 2
acta
SHEL 99 0.84
REM <olex2.extras>
REM <HklSrc "%.\\shI_3410_roLa.hkl">
REM </olex2.extras>

WGHT    0.046000
FVAR       5.75506
CU1   3    1.000000    0.500000    0.500000    10.50000    0.02699    0.03786 =
         0.02931    0.00184    0.01024    0.00617
N1    4    0.904244    0.479168    0.622789    11.00000    0.02437    0.03324 =
         0.02763   -0.00315    0.00593    0.00058
N2    4    0.727828    0.643131    0.494355    11.00000    0.02831    0.03412 =
         0.02682    0.00195    0.00825    0.00374
N3    4    0.602170    0.734430    0.434898    11.00000    0.02755    0.03539 =
         0.03270    0.00248    0.00619    0.00412
N4    4    0.403788    0.735863    0.556654    11.00000    0.02910    0.03234 =
         0.03363   -0.00204    0.01013    0.00494
C1    1    1.010431    0.392140    0.685941    11.00000    0.03257    0.03860 =
         0.02910   -0.00430    0.00418    0.00093
AFIX  43
H1    2    1.149972    0.335799    0.675862    11.00000   -1.20000
AFIX   0
C2    1    0.917378    0.384360    0.765401    11.00000    0.05048    0.03734 =
         0.03056    0.00518    0.00511    0.00259
AFIX  43
H2    2    0.990823    0.321328    0.807689    11.00000   -1.20000
AFIX   0
C3    1    0.715696    0.470204    0.781715    11.00000    0.04788    0.05187 =
         0.02531   -0.00151    0.01496    0.00153
AFIX  43
H3    2    0.653603    0.467650    0.835441    11.00000   -1.20000
AFIX   0
C4    1    0.607148    0.559828    0.717533    11.00000    0.04180    0.03880 =
         0.03310    0.00000    0.01334    0.00429
AFIX  43
H4    2    0.470200    0.618790    0.727022    11.00000   -1.20000
AFIX   0
C5    1    0.704203    0.560933    0.639103    11.00000    0.02602    0.02650 =
         0.03086   -0.00446    0.00867   -0.00219
C6    1    0.604618    0.648088    0.564386    11.00000    0.02595    0.02679 =
         0.03152   -0.00614    0.00514   -0.00233
C7    1    0.412428    0.786520    0.475052    11.00000    0.02913    0.02571 =
         0.03121   -0.00304    0.00382   -0.00246
C8    1    0.228879    0.895748    0.434072    11.00000    0.03037    0.03680 =
         0.04821    0.00110    0.00564    0.00565
AFIX 137
H8A   2    0.267421    0.991604    0.457641    11.00000   -1.50000
H8B   2    0.061498    0.868434    0.445327    11.00000   -1.50000
H8C   2    0.239730    0.897419    0.372907    11.00000   -1.50000
AFIX   0
HKLF 4




REM  shi_3410_rola_a.res in P2(1)/c
REM wR2 = 0.1065, GooF = S = 1.041, Restrained GooF = 1.041 for all data
REM R1 = 0.0421 for 997 Fo > 4sig(Fo) and 0.0607 for all 1336 data
REM 116 parameters refined using 0 restraints

END  
     
WGHT      0.0460      0.0000 

REM Highest difference peak  0.319,  deepest hole -0.320,  1-sigma level  0.072
Q1    1   0.3041  0.8277  0.4536  11.00000  0.05    0.29
Q2    1   0.6385  0.5967  0.6076  11.00000  0.05    0.29
Q3    1   0.9047  0.4031  0.6566  11.00000  0.05    0.29
Q4    1   0.9132  0.4803  0.5738  11.00000  0.05    0.27
Q5    1   0.1778  0.9439  0.4711  11.00000  0.05    0.25

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0421 for 997 Fo > 4sig(Fo) and 0.0607 for all 3766 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 0.32, deepest hole -0.32
  REM Mean Shift 0, Max Shift 0.000.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0607
  REM R1_gt = 0.0421
  REM wR_ref = 0.1065
  REM GOOF = 1.041
  REM Shift_max = 0.000
  REM Shift_mean = 0
  REM Reflections_all = 3766
  REM Reflections_gt = 997
  REM Parameters = n/a
  REM Hole = -0.32
  REM Peak = 0.32
  REM Flack = n/a

  
;
_cod_data_source_file            d1ra03107d2.cif
_cod_data_source_block           shi_3410_rola
_cod_database_code               7243141
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C25 H25 N6 O6 Cu1'
_chemical_oxdiff_usercomment     '44 CuAC2 2-1'
_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_max   0.971
_shelx_estimated_absorpt_t_min   0.757
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_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 1.172
_oxdiff_exptl_absorpt_empirical_full_min 0.824
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cu1 Cu 1.000000 0.500000 0.500000 0.0309(3) Uani 1 2 d S T P . .
N1 N 0.9042(5) 0.4792(3) 0.62279(19) 0.0282(7) Uani 1 1 d . . . . .
N2 N 0.7278(5) 0.6431(3) 0.49435(17) 0.0294(7) Uani 1 1 d . . . . .
N3 N 0.6022(5) 0.7344(3) 0.43490(18) 0.0317(7) Uani 1 1 d . . . . .
N4 N 0.4038(5) 0.7359(3) 0.55665(18) 0.0312(7) Uani 1 1 d . . . . .
C1 C 1.0104(7) 0.3921(4) 0.6859(2) 0.0333(9) Uani 1 1 d . . . . .
H1 H 1.149972 0.335799 0.675862 0.040 Uiso 1 1 calc R . . . .
C2 C 0.9174(7) 0.3844(4) 0.7654(2) 0.0394(10) Uani 1 1 d . . . . .
H2 H 0.990823 0.321328 0.807689 0.047 Uiso 1 1 calc R . . . .
C3 C 0.7157(8) 0.4702(4) 0.7817(2) 0.0409(10) Uani 1 1 d . . . . .
H3 H 0.653603 0.467650 0.835441 0.049 Uiso 1 1 calc R . . . .
C4 C 0.6071(7) 0.5598(4) 0.7175(2) 0.0373(10) Uani 1 1 d . . . . .
H4 H 0.470200 0.618790 0.727022 0.045 Uiso 1 1 calc R . . . .
C5 C 0.7042(6) 0.5609(4) 0.6391(2) 0.0274(8) Uani 1 1 d . . . . .
C6 C 0.6046(6) 0.6481(4) 0.5644(2) 0.0279(8) Uani 1 1 d . . . . .
C7 C 0.4124(6) 0.7865(4) 0.4751(2) 0.0286(8) Uani 1 1 d . . . . .
C8 C 0.2289(7) 0.8957(4) 0.4341(2) 0.0383(10) Uani 1 1 d . . . . .
H8A H 0.267421 0.991604 0.457641 0.058 Uiso 1 1 calc GR . . . .
H8B H 0.061498 0.868434 0.445327 0.058 Uiso 1 1 calc GR . . . .
H8C H 0.239730 0.897419 0.372907 0.058 Uiso 1 1 calc GR . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0270(4) 0.0379(4) 0.0293(4) 0.0018(3) 0.0102(3) 0.0062(3)
N1 0.0244(16) 0.0332(17) 0.0276(17) -0.0032(14) 0.0059(13) 0.0006(13)
N2 0.0283(17) 0.0341(17) 0.0268(17) 0.0020(14) 0.0082(14) 0.0037(13)
N3 0.0275(17) 0.0354(17) 0.0327(18) 0.0025(14) 0.0062(14) 0.0041(14)
N4 0.0291(17) 0.0323(17) 0.0336(18) -0.0020(14) 0.0101(14) 0.0049(14)
C1 0.033(2) 0.039(2) 0.029(2) -0.0043(18) 0.0042(17) 0.0009(18)
C2 0.050(3) 0.037(2) 0.031(2) 0.0052(18) 0.0051(19) 0.0026(19)
C3 0.048(3) 0.052(3) 0.025(2) -0.0015(19) 0.0150(19) 0.002(2)
C4 0.042(2) 0.039(2) 0.033(2) 0.0000(19) 0.0133(19) 0.0043(19)
C5 0.026(2) 0.0265(18) 0.031(2) -0.0045(17) 0.0087(16) -0.0022(15)
C6 0.026(2) 0.0268(19) 0.032(2) -0.0061(16) 0.0051(16) -0.0023(16)
C7 0.029(2) 0.0257(19) 0.031(2) -0.0030(17) 0.0038(17) -0.0025(16)
C8 0.030(2) 0.037(2) 0.048(2) 0.0011(19) 0.0056(18) 0.0057(18)
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'
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'
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
N1 Cu1 N1 180.00(14) 3_766 . ?
N2 Cu1 N1 98.67(11) . 3_766 ?
N2 Cu1 N1 98.67(11) 3_766 . ?
N2 Cu1 N1 81.33(11) 3_766 3_766 ?
N2 Cu1 N1 81.33(11) . . ?
N2 Cu1 N2 180.0 3_766 . ?
C1 N1 Cu1 128.0(2) . . ?
C1 N1 C5 118.2(3) . . ?
C5 N1 Cu1 113.8(2) . . ?
N3 N2 Cu1 138.6(2) . . ?
C6 N2 Cu1 114.4(2) . . ?
C6 N2 N3 106.6(3) . . ?
C7 N3 N2 104.1(3) . . ?
C6 N4 C7 100.8(3) . . ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.6(3) . . ?
C2 C1 H1 119.2 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 122.7(3) . . ?
N1 C5 C6 112.4(3) . . ?
C4 C5 C6 124.9(3) . . ?
N2 C6 N4 113.9(3) . . ?
N2 C6 C5 117.6(3) . . ?
N4 C6 C5 128.5(3) . . ?
N3 C7 N4 114.7(3) . . ?
N3 C7 C8 122.3(3) . . ?
N4 C7 C8 123.0(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
Cu1 N1 2.036(3) . ?
Cu1 N1 2.036(3) 3_766 ?
Cu1 N2 1.946(3) . ?
Cu1 N2 1.946(3) 3_766 ?
N1 C1 1.343(4) . ?
N1 C5 1.346(4) . ?
N2 N3 1.369(4) . ?
N2 C6 1.329(4) . ?
N3 C7 1.329(4) . ?
N4 C6 1.332(4) . ?
N4 C7 1.357(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.380(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(4) . ?
C5 C6 1.464(5) . ?
C7 C8 1.493(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 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
C1 H1 N3 0.93 2.36 3.148(5) 141.9 3_766 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
Cu1 N1 C1 C2 -176.9(3) . . . . ?
Cu1 N1 C5 C4 178.6(3) . . . . ?
Cu1 N1 C5 C6 -0.9(4) . . . . ?
Cu1 N2 N3 C7 171.7(3) . . . . ?
Cu1 N2 C6 N4 -173.8(2) . . . . ?
Cu1 N2 C6 C5 7.0(4) . . . . ?
N1 C1 C2 C3 -1.8(6) . . . . ?
N1 C5 C6 N2 -3.9(4) . . . . ?
N1 C5 C6 N4 177.1(3) . . . . ?
N2 N3 C7 N4 -0.1(4) . . . . ?
N2 N3 C7 C8 178.1(3) . . . . ?
N3 N2 C6 N4 0.2(4) . . . . ?
N3 N2 C6 C5 -179.0(3) . . . . ?
C1 N1 C5 C4 0.7(5) . . . . ?
C1 N1 C5 C6 -178.9(3) . . . . ?
C1 C2 C3 C4 1.5(6) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C3 C4 C5 N1 -1.0(6) . . . . ?
C3 C4 C5 C6 178.5(3) . . . . ?
C4 C5 C6 N2 176.5(3) . . . . ?
C4 C5 C6 N4 -2.5(6) . . . . ?
C5 N1 C1 C2 0.7(5) . . . . ?
C6 N2 N3 C7 0.0(4) . . . . ?
C6 N4 C7 N3 0.2(4) . . . . ?
C6 N4 C7 C8 -177.9(3) . . . . ?
C7 N4 C6 N2 -0.3(4) . . . . ?
C7 N4 C6 C5 178.8(3) . . . . ?
