#------------------------------------------------------------------------------
#$Date: 2022-05-26 01:13:24 +0300 (Thu, 26 May 2022) $
#$Revision: 275644 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/70/1567016.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_1567016
loop_
_publ_author_name
'Zhou, Bo'
'Yan, Dongpeng'
_publ_section_title
;
 Color-tunable persistent luminescence in 1D zinc--organic halide
 microcrystals for single-component white light and temperature-gating
 optical waveguides
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC01947G
_journal_year                    2022
_chemical_formula_moiety         'C14 H14 Cl2 N6 Zn'
_chemical_formula_sum            'C16 H15 Cl2 N4 Zn'
_chemical_formula_weight         399.59
_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   geom
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc28rr3x
_audit_creation_date             2021-09-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-09-07 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                106.449(3)
_cell_angle_beta                 92.468(4)
_cell_angle_gamma                101.093(4)
_cell_formula_units_Z            2
_cell_length_a                   7.5306(4)
_cell_length_b                   8.4502(4)
_cell_length_c                   14.2634(4)
_cell_measurement_reflns_used    4757
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.7460
_cell_measurement_theta_min      3.2170
_cell_volume                     849.64(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     37.00 119.00   0.50    0.09    --   47.82  37.00 -38.00  164
  2  ω     93.00 172.00   0.50    0.37    --  104.75  37.00 -38.00  158
  3  ω    147.00 172.00   0.50    0.37    --  104.75  45.00-120.00   50
  4  ω    138.00 171.00   0.50    0.37    --  104.75  45.00-180.00   66
  5  ω    119.00 145.00   0.50    0.37    --  104.75  45.00-120.00   52
  6  ω     91.00 170.00   0.50    0.37    --  104.75  15.00-120.00  158
  7  ω     95.00 132.00   0.50    0.37    --  104.75  45.00-180.00   74
  8  ω     40.00  70.00   0.50    0.37    --  104.75 -61.00 -60.00   60
  9  ω     42.00  72.00   0.50    0.37    --  104.75 -61.00   0.00   60
 10  ω     34.00  63.00   0.50    0.37    --  104.75 -61.00 -30.00   58
 11  ω     32.00  57.00   0.50    0.37    --  104.75 -61.00  30.00   50
 12  ω     79.00 115.00   0.50    0.37    --  104.75-125.00 -60.00   72
 13  ω     47.00 113.00   0.50    0.37    --  104.75-125.00 -90.00  132
 14  ω     35.00  61.00   0.50    0.37    --  104.75 -61.00-180.00   52
 15  ω     34.00 109.00   0.50    0.37    --  104.75 -94.00 -90.00  150
 16  ω     65.00 118.00   0.50    0.09    --   47.82  37.00  30.00  106
 17  ω     74.00 108.00   0.50    0.37    --  104.75 -77.00 120.00   68
 18  ω     73.00 116.00   0.50    0.37    --  104.75-125.00 150.00   86
 19  ω     33.00  65.00   0.50    0.37    --  104.75 -77.00 120.00   64
 20  ω     34.00  80.00   0.50    0.37    --  104.75 -94.00 150.00   92
 21  ω     32.00  65.00   0.50    0.37    --  104.75-125.00 150.00   66
 22  ω      2.00  34.00   0.50    0.09    --   47.82 -37.00 165.00   64
 23  ω    -39.00  25.00   0.50    0.09    --  -47.82  37.00  90.00  128
 24  ω    -10.00  16.00   0.50    0.09    --  -47.82  57.00 -30.00   52
 25  ω    -30.00  -5.00   0.50    0.09    --  -47.82  37.00 -38.00   50
 26  ω    -62.00 -19.00   0.50    0.09    --  -47.82  57.00 -30.00   86
 27  ω    -65.00 -30.00   0.50    0.37    -- -102.00 125.00 -30.00   70
 28  ω    -66.00 -41.00   0.50    0.37    -- -102.00  61.00   0.00   50
 29  ω    -97.00 -69.00   0.50    0.37    -- -102.00 125.00 -30.00   56
 30  ω   -111.00 -50.00   0.50    0.37    -- -102.00 125.00  30.00  122
 31  ω    -91.00 -48.00   0.50    0.09    --  -47.82 125.00 120.00   86
 32  ω    -97.00 -64.00   0.50    0.37    -- -102.00  77.00 150.00   66
 33  ω    -55.00 -30.00   0.50    0.37    -- -102.00  61.00  90.00   50
 34  ω    -65.00 -40.00   0.50    0.09    --  -47.82 -37.00 165.00   50
 35  ω   -114.00 -67.00   0.50    0.09    --  -47.82 -37.00 165.00   94
 36  ω   -175.00-111.00   0.50    0.37    -- -102.00 -37.00 165.00  128
 37  ω   -168.00 -91.00   0.50    0.37    -- -102.00 -61.00 -60.00  154
;
_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      -0.0855456000
_diffrn_orient_matrix_UB_12      -0.1632661000
_diffrn_orient_matrix_UB_13      0.0236912000
_diffrn_orient_matrix_UB_21      0.1860427000
_diffrn_orient_matrix_UB_22      -0.0028534000
_diffrn_orient_matrix_UB_23      0.0480776000
_diffrn_orient_matrix_UB_31      -0.0447072000
_diffrn_orient_matrix_UB_32      0.1058118000
_diffrn_orient_matrix_UB_33      0.0997350000
_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  0.0422
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9015
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.907
_diffrn_reflns_theta_min         3.248
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.922
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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    1.562
_exptl_crystal_description       needle
_exptl_crystal_F_000             406
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.514
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0617
_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)+(0.0816P)²+2.1905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.1783
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2966
_reflns_number_total             3383
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01947g2.cif
_cod_data_source_block           20200812c
_cod_database_code               1567016
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         ZnClCHN
_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   0.908
_shelx_estimated_absorpt_t_min   0.639
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N6(H6), C9(H9), C2(H2), C12(H12), C6(H6A), C13(H13), C5(H5)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C4(H4A,H4B,H4C)
;
_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 2.014
_oxdiff_exptl_absorpt_empirical_full_min 0.575
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
Zn1 Zn 0.05171(8) 0.82283(7) 0.74342(5) 0.0406(2) Uani 1 1 d . . . . .
Cl1 Cl -0.02539(15) 1.06401(14) 0.82525(9) 0.0457(3) Uani 1 1 d . . . . .
Cl2 Cl -0.15400(16) 0.58978(15) 0.73685(9) 0.0505(3) Uani 1 1 d . . . . .
N1 N 0.1511(7) 0.7098(6) 0.4600(3) 0.0549(12) Uani 1 1 d . . . . .
H1 H 0.150763 0.631924 0.405936 0.066 Uiso 1 1 calc R U . . .
N3 N 0.1106(5) 0.8274(5) 0.6077(3) 0.0421(9) Uani 1 1 d . . . . .
C8 C 0.1850(6) 0.9535(6) 0.5688(3) 0.0397(10) Uani 1 1 d . . . . .
C14 C 0.2137(7) 0.8774(7) 0.4727(4) 0.0477(12) Uani 1 1 d . . . . .
N4 N 0.2916(5) 0.8173(5) 0.8105(3) 0.0404(8) Uani 1 1 d . . . . .
N6 N 0.5764(5) 0.8822(6) 0.8479(4) 0.0569(13) Uani 1 1 d . . . . .
H6 H 0.690065 0.920478 0.845788 0.068 Uiso 1 1 calc R U . . .
N2 N 0.0904(6) 0.6804(5) 0.5409(3) 0.0515(11) Uani 1 1 d . . . . .
C9 C 0.2294(6) 1.1298(6) 0.6100(4) 0.0438(11) Uani 1 1 d . . . . .
H9 H 0.208411 1.180684 0.674232 0.053 Uiso 1 1 calc R U . . .
C7 C 0.3279(7) 0.7699(6) 0.8921(4) 0.0473(11) Uani 1 1 d . . . . .
C2 C 0.5867(8) 0.7758(7) 1.0056(5) 0.069(2) Uani 1 1 d . . . . .
H2 H 0.710600 0.802890 1.026105 0.082 Uiso 1 1 calc R U . . .
C12 C 0.3350(7) 1.1439(9) 0.4546(4) 0.0565(14) Uani 1 1 d . . . . .
H12 H 0.387439 1.210724 0.417102 0.068 Uiso 1 1 calc R U . . .
C6 C 0.2104(10) 0.6930(7) 0.9500(4) 0.0604(15) Uani 1 1 d . . . . .
H6A H 0.085217 0.665392 0.933230 0.072 Uiso 1 1 calc R U . . .
C13 C 0.2910(8) 0.9737(9) 0.4132(4) 0.0588(15) Uani 1 1 d . . . . .
H13 H 0.311038 0.923512 0.348667 0.071 Uiso 1 1 calc R U . . .
N5 N 0.4438(5) 0.8871(5) 0.7824(3) 0.0456(10) Uani 1 1 d . . . . .
C1 C 0.5118(8) 0.8107(7) 0.9174(4) 0.0533(13) Uani 1 1 d . . . . .
C3 C 0.4609(10) 0.7014(7) 1.0545(4) 0.0628(16) Uani 1 1 d . . . . .
C10 C 0.3047(7) 1.2242(7) 0.5521(4) 0.0508(12) Uani 1 1 d . . . . .
C5 C 0.2816(10) 0.6603(8) 1.0293(5) 0.0644(16) Uani 1 1 d . . . . .
H5 H 0.205151 0.608804 1.066611 0.077 Uiso 1 1 calc R U . . .
C11 C 0.3575(9) 1.4147(8) 0.5916(6) 0.0697(18) Uani 1 1 d . . . . .
H11A H 0.304774 1.451896 0.651910 0.104 Uiso 1 1 calc R U . . .
H11B H 0.313776 1.463374 0.544368 0.104 Uiso 1 1 calc R U . . .
H11C H 0.487622 1.449644 0.603503 0.104 Uiso 1 1 calc R U . . .
C4 C 0.5351(10) 0.6659(8) 1.1482(5) 0.0704(17) Uani 1 1 d . . . . .
H4A H 0.662503 0.666498 1.146489 0.106 Uiso 1 1 calc R U . . .
H4B H 0.471012 0.557516 1.150579 0.106 Uiso 1 1 calc R U . . .
H4C H 0.517520 0.751776 1.205471 0.106 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.3639 0.7018 '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'
Zn Zn -1.5491 0.6778 '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
Cl2 Zn1 Cl1 114.24(5) . . ?
N3 Zn1 Cl1 110.43(12) . . ?
N3 Zn1 Cl2 110.93(12) . . ?
N3 Zn1 N4 103.71(16) . . ?
N4 Zn1 Cl1 107.26(12) . . ?
N4 Zn1 Cl2 109.68(12) . . ?
C14 N1 H1 123.9 . . ?
N2 N1 H1 123.9 . . ?
N2 N1 C14 112.1(4) . . ?
C8 N3 Zn1 133.8(3) . . ?
N2 N3 Zn1 116.4(4) . . ?
N2 N3 C8 109.5(4) . . ?
N3 C8 C14 107.5(4) . . ?
N3 C8 C9 131.1(5) . . ?
C14 C8 C9 121.4(5) . . ?
N1 C14 C8 103.7(5) . . ?
N1 C14 C13 135.1(5) . . ?
C8 C14 C13 121.2(5) . . ?
C7 N4 Zn1 130.3(3) . . ?
N5 N4 Zn1 118.8(3) . . ?
N5 N4 C7 110.3(4) . . ?
N5 N6 H6 123.4 . . ?
N5 N6 C1 113.3(4) . . ?
C1 N6 H6 123.4 . . ?
N3 N2 N1 107.0(4) . . ?
C8 C9 H9 121.2 . . ?
C10 C9 C8 117.6(5) . . ?
C10 C9 H9 121.2 . . ?
N4 C7 C6 131.4(5) . . ?
N4 C7 C1 108.8(5) . . ?
C1 C7 C6 119.8(5) . . ?
C1 C2 H2 122.4 . . ?
C3 C2 H2 122.4 . . ?
C3 C2 C1 115.2(6) . . ?
C13 C12 H12 118.5 . . ?
C13 C12 C10 123.1(5) . . ?
C10 C12 H12 118.5 . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 C7 119.8(6) . . ?
C5 C6 H6A 120.1 . . ?
C14 C13 H13 121.7 . . ?
C12 C13 C14 116.6(5) . . ?
C12 C13 H13 121.7 . . ?
N4 N5 N6 104.7(4) . . ?
N6 C1 C7 102.9(5) . . ?
N6 C1 C2 137.6(6) . . ?
C7 C1 C2 119.5(6) . . ?
C2 C3 C4 116.3(6) . . ?
C5 C3 C2 125.4(7) . . ?
C5 C3 C4 118.3(6) . . ?
C9 C10 C12 120.1(5) . . ?
C9 C10 C11 120.7(6) . . ?
C12 C10 C11 119.2(5) . . ?
C6 C5 H5 119.8 . . ?
C3 C5 C6 120.4(7) . . ?
C3 C5 H5 119.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 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
Zn1 Cl1 2.2404(12) . ?
Zn1 Cl2 2.2351(13) . ?
Zn1 N3 2.013(4) . ?
Zn1 N4 2.023(4) . ?
N1 H1 0.8600 . ?
N1 C14 1.361(7) . ?
N1 N2 1.329(7) . ?
N3 C8 1.375(7) . ?
N3 N2 1.311(6) . ?
C8 C14 1.385(7) . ?
C8 C9 1.404(7) . ?
C14 C13 1.404(9) . ?
N4 C7 1.367(7) . ?
N4 N5 1.317(6) . ?
N6 H6 0.8600 . ?
N6 N5 1.352(6) . ?
N6 C1 1.362(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.370(8) . ?
C7 C6 1.426(9) . ?
C7 C1 1.367(8) . ?
C2 H2 0.9300 . ?
C2 C1 1.483(9) . ?
C2 C3 1.361(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.359(9) . ?
C12 C10 1.414(9) . ?
C6 H6A 0.9300 . ?
C6 C5 1.351(9) . ?
C13 H13 0.9300 . ?
C3 C5 1.334(10) . ?
C3 C4 1.555(10) . ?
C10 C11 1.512(9) . ?
C5 H5 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
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
Zn1 N3 C8 C14 172.6(3) . . . . ?
Zn1 N3 C8 C9 -7.6(8) . . . . ?
Zn1 N3 N2 N1 -174.5(3) . . . . ?
Zn1 N4 C7 C6 7.6(8) . . . . ?
Zn1 N4 C7 C1 -171.4(3) . . . . ?
Zn1 N4 N5 N6 172.5(3) . . . . ?
N1 C14 C13 C12 179.4(5) . . . . ?
N3 C8 C14 N1 1.1(5) . . . . ?
N3 C8 C14 C13 -179.2(4) . . . . ?
N3 C8 C9 C10 179.4(5) . . . . ?
C8 N3 N2 N1 0.3(5) . . . . ?
C8 C14 C13 C12 -0.2(7) . . . . ?
C8 C9 C10 C12 0.1(7) . . . . ?
C8 C9 C10 C11 -179.5(5) . . . . ?
C14 N1 N2 N3 0.4(5) . . . . ?
C14 C8 C9 C10 -0.9(7) . . . . ?
N4 C7 C6 C5 -179.2(5) . . . . ?
N4 C7 C1 N6 0.2(5) . . . . ?
N4 C7 C1 C2 178.5(4) . . . . ?
N2 N1 C14 C8 -1.0(5) . . . . ?
N2 N1 C14 C13 179.4(5) . . . . ?
N2 N3 C8 C14 -0.9(5) . . . . ?
N2 N3 C8 C9 178.9(5) . . . . ?
C9 C8 C14 N1 -178.7(4) . . . . ?
C9 C8 C14 C13 1.0(7) . . . . ?
C7 N4 N5 N6 0.1(5) . . . . ?
C7 C6 C5 C3 0.8(9) . . . . ?
C2 C3 C5 C6 -0.5(9) . . . . ?
C6 C7 C1 N6 -179.0(4) . . . . ?
C6 C7 C1 C2 -0.6(7) . . . . ?
C13 C12 C10 C9 0.7(8) . . . . ?
C13 C12 C10 C11 -179.7(5) . . . . ?
N5 N4 C7 C6 178.9(5) . . . . ?
N5 N4 C7 C1 -0.2(6) . . . . ?
N5 N6 C1 C7 -0.1(5) . . . . ?
N5 N6 C1 C2 -178.0(5) . . . . ?
C1 N6 N5 N4 0.0(5) . . . . ?
C1 C7 C6 C5 -0.2(8) . . . . ?
C1 C2 C3 C5 -0.4(8) . . . . ?
C1 C2 C3 C4 -179.1(5) . . . . ?
C3 C2 C1 N6 178.6(6) . . . . ?
C3 C2 C1 C7 0.9(7) . . . . ?
C10 C12 C13 C14 -0.6(8) . . . . ?
C4 C3 C5 C6 178.2(5) . . . . ?
