#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:22:09 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286072 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/96/1569601.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_1569601
loop_
_publ_author_name
'Wang, Zhi-Jie'
'Ni, Hao-Fei'
'Zhang, Tie'
'Li, Jie'
'Lun, Meng-Meng'
'Fu, Da-Wei'
'Zhang, Zhi-Xu'
'Zhang, Yi'
_publ_section_title
;
 Targeted regulation and optimization of multifunctional phase transition
 materials by novel void occupancy engineering.
;
_journal_issue                   34
_journal_name_full               'Chemical science'
_journal_page_first              9041
_journal_page_last               9047
_journal_paper_doi               10.1039/d3sc02652c
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C3 Cd1 N3 S3, 2(C4 N0.5)'
_chemical_formula_sum            'C11 Cd N4 S3'
_chemical_formula_weight         396.73
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-31
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-05-24 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.989(2)
_cell_length_b                   9.989(2)
_cell_length_c                   10.798(2)
_cell_measurement_reflns_used    977
_cell_measurement_temperature    393.01(10)
_cell_measurement_theta_max      28.7470
_cell_measurement_theta_min      2.3380
_cell_volume                     933.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      393.01(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 0.919
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  79.00   0.50    0.72    --   15.59  73.00 124.00  200
  2  ω    -10.00  15.00   0.50    0.72    --  -16.22 -99.00-120.00   50
  3  ω     49.00  97.00   0.50    0.72    --   15.59 178.00  90.00   96
;
_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      0.0231774000
_diffrn_orient_matrix_UB_12      -0.0328813000
_diffrn_orient_matrix_UB_13      0.0476621000
_diffrn_orient_matrix_UB_21      -0.0068709000
_diffrn_orient_matrix_UB_22      -0.0580348000
_diffrn_orient_matrix_UB_23      -0.0416049000
_diffrn_orient_matrix_UB_31      0.0784113000
_diffrn_orient_matrix_UB_32      0.0476370000
_diffrn_orient_matrix_UB_33      -0.0177934000
_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  0.0191
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3382
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.646
_diffrn_reflns_theta_min         2.354
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             380
_refine_diff_density_max         1.225
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         497
_refine_ls_number_restraints     217
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1787
_refine_ls_R_factor_gt           0.1401
_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)+(0.0224P)²+8.7000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2672
_refine_ls_wR_factor_ref         0.2830
_reflns_Friedel_coverage         0.000
_reflns_number_gt                202
_reflns_number_total             497
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc02652c2.cif
_cod_data_source_block           TEA_Cd_393K
_cod_depositor_comments
'Adding full bibliography for 1569598--1569604.cif.'
_cod_original_cell_volume        933.1(4)
_cod_database_code               1569601
_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.
;
_olex2_refinement_description
;
1. Shared sites
{N1, S1}
2. Restrained distances
 C5-C4 = C3-C2
 1.54 with sigma of 0.01
 N2-C2 = N2-C4
 1.47 with sigma of 0.01
 C3_$9-C4_$1
 1.6 with sigma of 0.02
 C4_$1-C4
 1.8 with sigma of 0.02
 C5_$1-C5
 1.8 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 8A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 8A
Uanis(N1) = Uanis(S1)
4. Others
 Fixed Sof: N1(0.25) S1(0.25) C2(0.08333) C3(0.08333) C4(0.25) C5(0.25)
;
_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 1.435
_oxdiff_exptl_absorpt_empirical_full_min 0.515
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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
C1 C -0.113(3) 0.775(5) 0.250000 0.223(5) Uani 1 4 d S TU P . .
Cd1 Cd 0.000000 1.000000 0.500000 0.192(3) Uani 1 12 d S TU P . .
N1 N -0.1301(8) 0.7398(17) 0.3731(7) 0.234(4) Uani 0.5 2 d S TU P A 1
S1 S -0.1301(8) 0.7398(17) 0.3731(7) 0.234(4) Uani 0.5 2 d S TU P A 2
C2 C -0.666667 0.666667 0.1136(10) 0.224(6) Uani 0.5 6 d DS TU P . .
C3 C -0.6011(15) 0.798(3) 0.018(2) 0.224(6) Uani 0.1667 2 d DS TU P . .
C4 C -0.7983(17) 0.6008(8) 0.1657(9) 0.227(6) Uani 0.5 2 d DS TU P . .
C5 C -0.975(2) 0.5123(10) 0.1659(9) 0.252(9) Uani 0.5 2 d DS TU P . .
N2 N -0.666667 0.666667 0.250000 0.224(5) Uani 1 12 d DS TU P . .
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'
Cd Cd -0.8075 1.2024 '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'
S S 0.1246 0.1234 '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 C1 N1 154(4) . 16_556 ?
N1 Cd1 N1 84.6(3) 3_465 14_456 ?
N1 Cd1 N1 95.4(3) . 2_675 ?
N1 Cd1 N1 180.0 15_666 3_465 ?
N1 Cd1 N1 95.4(3) 13_576 14_456 ?
N1 Cd1 N1 84.6(3) 15_666 . ?
N1 Cd1 N1 180.0 14_456 2_675 ?
N1 Cd1 N1 95.4(3) 3_465 . ?
N1 Cd1 N1 84.6(3) . 14_456 ?
N1 Cd1 N1 95.4(3) 15_666 13_576 ?
N1 Cd1 N1 84.6(3) 15_666 2_675 ?
N1 Cd1 N1 84.6(3) 3_465 13_576 ?
N1 Cd1 N1 84.6(3) 13_576 2_675 ?
N1 Cd1 N1 180.0 . 13_576 ?
N1 Cd1 N1 95.4(3) 15_666 14_456 ?
N1 Cd1 N1 95.4(3) 3_465 2_675 ?
S1 Cd1 N1 84.6(3) . 14_456 ?
C1 N1 Cd1 109(2) . . ?
C1 S1 Cd1 109(2) . . ?
C2 C2 C2 0(10) 19 2_575 ?
C2 C2 C2 0(10) 21_575 2_575 ?
C2 C2 C2 0(10) 19 21_575 ?
C2 C2 C2 0(10) 19 20_355 ?
C2 C2 C2 0(10) 19 3_355 ?
C2 C2 C2 0(10) 3_355 20_355 ?
C2 C2 N2 90.0(7) 21_575 . ?
C2 C2 N2 90.0(7) 2_575 . ?
C3 C2 C3 0(3) 19 2_575 ?
C4 C2 C3 129.0(3) 3_355 2_575 ?
C4 C2 C3 129.0(3) 3_355 19 ?
C4 C2 C3 129.0(3) 19 19 ?
C4 C2 C3 129.0(3) 2_575 2_575 ?
C4 C2 C3 129.0(3) 20_355 2_575 ?
C4 C2 C3 129.0(3) 2_575 19 ?
C4 C2 C3 129.0(3) 20_355 19 ?
C4 C2 C3 129.0(3) 19 2_575 ?
C4 C2 C4 101.9(7) 19 20_355 ?
C4 C2 C4 0.0(9) 3_355 19 ?
C4 C2 C4 101.9(7) 3_355 2_575 ?
C4 C2 C4 0.0(11) 2_575 20_355 ?
C4 C2 C4 101.9(7) 3_355 20_355 ?
C4 C2 C4 101.9(7) 19 2_575 ?
C4 C2 N2 63.7(6) 3_355 . ?
C4 C2 N2 63.7(6) 2_575 . ?
C4 C2 N2 63.7(6) 19 . ?
C4 C2 N2 63.7(6) 20_355 . ?
N2 C2 C3 132.4(13) . 2_575 ?
N2 C2 C3 132.4(13) . 19 ?
C2 C3 C2 0.0 20_355 21_575 ?
C2 C3 C2 0.0 19 21_575 ?
C2 C3 C2 0.0 3_355 2_575 ?
C2 C3 C2 0.0 . 21_575 ?
C2 C3 C2 0.0 20_355 2_575 ?
C2 C3 C2 0.0 20_355 19 ?
C2 C3 C2 0.0 19 2_575 ?
C2 C3 C2 0.0 3_355 21_575 ?
C2 C3 C2 0.0 2_575 21_575 ?
C2 C3 C2 0.0 20_355 3_355 ?
C2 C3 C2 0.0 . 2_575 ?
C2 C3 C2 0.0 . 19 ?
C2 C3 C2 0.0 20_355 . ?
C2 C3 C2 0.0 19 3_355 ?
C2 C3 C2 0.0 . 3_355 ?
C2 C3 C4 47.7(8) 20_355 19 ?
C2 C3 C4 47.7(8) 3_355 3_355 ?
C2 C3 C4 47.7(8) 20_355 3_355 ?
C2 C3 C4 47.7(8) . 19 ?
C2 C3 C4 47.7(8) 21_575 3_355 ?
C2 C3 C4 47.7(8) 19 19 ?
C2 C3 C4 47.7(8) 19 3_355 ?
C2 C3 C4 47.7(8) 3_355 19 ?
C2 C3 C4 47.7(8) 2_575 3_355 ?
C2 C3 C4 47.7(8) 2_575 19 ?
C2 C3 C4 47.7(8) 21_575 19 ?
C2 C3 C4 47.7(8) . 3_355 ?
C4 C3 C4 0.0(18) 19 3_355 ?
N2 C4 C5 141.3(10) . . ?
C2 N2 C2 0.000(1) . 21_575 ?
C2 N2 C2 0.000(1) 20_355 21_575 ?
C2 N2 C2 0.000(1) . 20_355 ?
C4 N2 C2 51.4(6) 20_355 20_355 ?
C4 N2 C2 51.4(6) 2_575 20_355 ?
C4 N2 C2 128.6(6) 12_575 20_355 ?
C4 N2 C2 128.6(6) 18_356 21_575 ?
C4 N2 C2 51.4(6) . 20_355 ?
C4 N2 C2 51.4(6) 19 21_575 ?
C4 N2 C2 51.4(6) 3_355 20_355 ?
C4 N2 C2 128.6(6) 16_556 21_575 ?
C4 N2 C2 128.6(6) 18_356 20_355 ?
C4 N2 C2 128.6(6) 17_576 21_575 ?
C4 N2 C2 51.4(6) 19 20_355 ?
C4 N2 C2 51.4(6) 3_355 . ?
C4 N2 C2 128.6(6) 16_556 20_355 ?
C4 N2 C2 128.6(6) 17_576 . ?
C4 N2 C2 128.6(6) 17_576 20_355 ?
C4 N2 C2 51.4(6) 2_575 . ?
C4 N2 C2 51.4(6) 2_575 21_575 ?
C4 N2 C2 51.4(6) 20_355 . ?
C4 N2 C2 128.6(6) 18_356 . ?
C4 N2 C2 51.4(6) . 21_575 ?
C4 N2 C2 51.4(6) . . ?
C4 N2 C2 128.6(6) 12_575 21_575 ?
C4 N2 C2 51.4(6) 19 . ?
C4 N2 C2 51.4(6) 3_355 21_575 ?
C4 N2 C2 128.6(6) 12_575 . ?
C4 N2 C2 128.6(6) 16_556 . ?
C4 N2 C2 51.4(6) 20_355 21_575 ?
C4 N2 C4 85.1(8) 19 20_355 ?
C4 N2 C4 85.1(8) . 20_355 ?
C4 N2 C4 134.0(4) 18_356 2_575 ?
C4 N2 C4 134.0(4) 12_575 20_355 ?
C4 N2 C4 134.0(4) 19 17_576 ?
C4 N2 C4 134.0(4) 16_556 20_355 ?
C4 N2 C4 85.1(8) . 19 ?
C4 N2 C4 85.1(8) 3_355 20_355 ?
C4 N2 C4 85.1(8) 18_356 17_576 ?
C4 N2 C4 77.3(11) 17_576 20_355 ?
C4 N2 C4 85.1(8) 16_556 17_576 ?
C4 N2 C4 0.0(6) 2_575 20_355 ?
C4 N2 C4 85.1(8) 19 2_575 ?
C4 N2 C4 85.1(8) 18_356 12_575 ?
C4 N2 C4 77.3(11) 17_576 2_575 ?
C4 N2 C4 77.3(11) . 12_575 ?
C4 N2 C4 134.0(4) 16_556 3_355 ?
C4 N2 C4 134.0(4) 19 12_575 ?
C4 N2 C4 134.0(4) . 17_576 ?
C4 N2 C4 134.0(4) 18_356 . ?
C4 N2 C4 85.1(8) 12_575 17_576 ?
C4 N2 C4 77.3(11) . 16_556 ?
C4 N2 C4 134.0(4) 3_355 17_576 ?
C4 N2 C4 134.0(4) 19 16_556 ?
C4 N2 C4 85.1(8) . 2_575 ?
C4 N2 C4 0.0(16) 12_575 16_556 ?
C4 N2 C4 77.3(11) 18_356 19 ?
C4 N2 C4 77.3(11) 18_356 3_355 ?
C4 N2 C4 85.1(8) 3_355 2_575 ?
C4 N2 C4 85.1(8) . 3_355 ?
C4 N2 C4 134.0(4) 18_356 20_355 ?
C4 N2 C4 0.0(5) 19 3_355 ?
C4 N2 C4 134.0(4) 12_575 3_355 ?
C4 N2 C4 134.0(4) 12_575 2_575 ?
C4 N2 C4 85.1(8) 18_356 16_556 ?
C4 N2 C4 134.0(4) 16_556 2_575 ?
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
C1 N1 1.363(13) . ?
C1 N1 1.363(13) 16_556 ?
C1 S1 1.363(13) . ?
Cd1 N1 2.635(13) 2_675 ?
Cd1 N1 2.635(13) . ?
Cd1 N1 2.635(13) 13_576 ?
Cd1 N1 2.635(13) 14_456 ?
Cd1 N1 2.635(13) 15_666 ?
Cd1 N1 2.635(13) 3_465 ?
Cd1 S1 2.635(13) . ?
C2 C2 0.0000 19 ?
C2 C2 0.0000 2_575 ?
C2 C2 0.0000 20_355 ?
C2 C2 0.0000 21_575 ?
C2 C2 0.0000 3_355 ?
C2 C3 1.538(10) 2_575 ?
C2 C3 1.538(10) 19 ?
C2 C4 1.270(16) 2_575 ?
C2 C4 1.270(16) 19 ?
C2 C4 1.270(16) 20_355 ?
C2 C4 1.270(16) 3_355 ?
C2 N2 1.472(10) . ?
C3 C4 1.60(2) 19 ?
C3 C4 1.60(2) 3_355 ?
C4 C5 1.532(10) . ?
C4 N2 1.458(10) . ?
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
N1 C1 N1 Cd1 180.00(4) 16_556 . . . ?
C2 C2 C3 C2 0(100) 20_355 . . 2_575 ?
C2 C2 C3 C2 0.0(8) 20_355 . . 3_355 ?
C2 C2 C3 C2 0.0(8) 19 . . 20_355 ?
C2 C2 C3 C2 0(100) 21_575 . . 3_355 ?
C2 C2 C3 C2 0(100) 21_575 . . 20_355 ?
C2 C2 C3 C2 0(100) 21_575 . . 2_575 ?
C2 C2 C3 C2 0.0(8) 3_355 . . 20_355 ?
C2 C2 C3 C2 0(100) 2_575 . . 21_575 ?
C2 C2 C3 C2 0(100) 2_575 . . 20_355 ?
C2 C2 C3 C2 0(100) 2_575 . . 3_355 ?
C2 C2 C3 C2 0(100) 21_575 . . 19 ?
C2 C2 C3 C2 0(100) 19 . . 2_575 ?
C2 C2 C3 C2 0.0(8) 3_355 . . 19 ?
C2 C2 C3 C2 0(100) 3_355 . . 2_575 ?
C2 C2 C3 C2 0(100) 2_575 . . 19 ?
C2 C2 C3 C2 0(100) 19 . . 21_575 ?
C2 C2 C3 C2 0.0(8) 20_355 . . 19 ?
C2 C2 C3 C2 0(100) 20_355 . . 21_575 ?
C2 C2 C3 C2 0.0(8) 19 . . 3_355 ?
C2 C2 C3 C2 0(100) 3_355 . . 21_575 ?
C2 C2 C3 C4 0(100) 19 . . 19 ?
C2 C2 C3 C4 0(100) 20_355 . . 3_355 ?
C2 C2 C3 C4 180.0(8) 21_575 . . 3_355 ?
C2 C2 C3 C4 180.0(8) 21_575 . . 19 ?
C2 C2 C3 C4 0(100) 19 . . 3_355 ?
C2 C2 C3 C4 0(100) 3_355 . . 19 ?
C2 C2 C3 C4 0(100) 3_355 . . 3_355 ?
C2 C2 C3 C4 180.0(8) 2_575 . . 19 ?
C2 C2 C3 C4 0(100) 20_355 . . 19 ?
C2 C2 C3 C4 180.0(8) 2_575 . . 3_355 ?
C2 C2 N2 C2 0.0 3_355 . . 21_575 ?
C2 C2 N2 C2 0.0 3_355 . . 20_355 ?
C2 C2 N2 C2 0.0 19 . . 21_575 ?
C2 C2 N2 C2 0.0 20_355 . . 21_575 ?
C2 C2 N2 C2 0.0 2_575 . . 20_355 ?
C2 C2 N2 C2 0.0 19 . . 20_355 ?
C2 C2 N2 C2 0.0 21_575 . . 20_355 ?
C2 C2 N2 C2 0.0 2_575 . . 21_575 ?
C2 C2 N2 C4 0(100) 20_355 . . . ?
C2 C2 N2 C4 60(100) 21_575 . . 20_355 ?
C2 C2 N2 C4 60(100) 2_575 . . 17_576 ?
C2 C2 N2 C4 0(100) 19 . . 18_356 ?
C2 C2 N2 C4 0(100) 3_355 . . . ?
C2 C2 N2 C4 180(100) 21_575 . . 18_356 ?
C2 C2 N2 C4 0(100) 3_355 . . 2_575 ?
C2 C2 N2 C4 0(100) 3_355 . . 19 ?
C2 C2 N2 C4 0(100) 3_355 . . 18_356 ?
C2 C2 N2 C4 180(100) 2_575 . . 19 ?
C2 C2 N2 C4 60(100) 21_575 . . 17_576 ?
C2 C2 N2 C4 0(100) 20_355 . . 19 ?
C2 C2 N2 C4 0(100) 19 . . 2_575 ?
C2 C2 N2 C4 0(100) 19 . . 12_575 ?
C2 C2 N2 C4 0(100) 20_355 . . 2_575 ?
C2 C2 N2 C4 -60(100) 21_575 . . 12_575 ?
C2 C2 N2 C4 60(100) 2_575 . . 20_355 ?
C2 C2 N2 C4 0(100) 3_355 . . 12_575 ?
C2 C2 N2 C4 0(100) 19 . . . ?
C2 C2 N2 C4 -60(100) 2_575 . . 12_575 ?
C2 C2 N2 C4 0(100) 19 . . 17_576 ?
C2 C2 N2 C4 0(100) 20_355 . . 12_575 ?
C2 C2 N2 C4 0(100) 3_355 . . 17_576 ?
C2 C2 N2 C4 0(100) 19 . . 16_556 ?
C2 C2 N2 C4 0(100) 20_355 . . 17_576 ?
C2 C2 N2 C4 -60(100) 21_575 . . 16_556 ?
C2 C2 N2 C4 60(100) 21_575 . . 2_575 ?
C2 C2 N2 C4 0(100) 3_355 . . 16_556 ?
C2 C2 N2 C4 60(100) 2_575 . . 2_575 ?
C2 C2 N2 C4 -60(100) 2_575 . . 16_556 ?
C2 C2 N2 C4 0(100) 19 . . 20_355 ?
C2 C2 N2 C4 0(100) 20_355 . . 16_556 ?
C2 C2 N2 C4 0(100) 3_355 . . 20_355 ?
C2 C2 N2 C4 0(100) 19 . . 3_355 ?
C2 C2 N2 C4 0(100) 20_355 . . 20_355 ?
C2 C2 N2 C4 180(100) 21_575 . . 3_355 ?
C2 C2 N2 C4 180(100) 2_575 . . 18_356 ?
C2 C2 N2 C4 0(100) 3_355 . . 3_355 ?
C2 C2 N2 C4 -60(100) 21_575 . . . ?
C2 C2 N2 C4 180(100) 2_575 . . 3_355 ?
C2 C2 N2 C4 -60(100) 2_575 . . . ?
C2 C2 N2 C4 0(100) 20_355 . . 3_355 ?
C2 C2 N2 C4 0(100) 19 . . 19 ?
C2 C2 N2 C4 180(100) 21_575 . . 19 ?
C2 C2 N2 C4 0(100) 20_355 . . 18_356 ?
C3 C2 C3 C2 -41(100) 19 . . 21_575 ?
C3 C2 C3 C2 -41(100) 2_575 . . 2_575 ?
C3 C2 C3 C2 0(100) 2_575 . . 19 ?
C3 C2 C3 C2 -41(100) 2_575 . . 21_575 ?
C3 C2 C3 C2 0(100) 2_575 . . 3_355 ?
C3 C2 C3 C2 0(100) 19 . . 20_355 ?
C3 C2 C3 C2 -41(100) 19 . . 2_575 ?
C3 C2 C3 C2 0(100) 2_575 . . 20_355 ?
C3 C2 C3 C2 0(100) 19 . . 19 ?
C3 C2 C3 C2 0(100) 19 . . 3_355 ?
C3 C2 C3 C4 139.4(7) 2_575 . . 19 ?
C3 C2 C3 C4 139.4(7) 19 . . 19 ?
C3 C2 C3 C4 139.4(7) 19 . . 3_355 ?
C3 C2 C3 C4 139.4(7) 2_575 . . 3_355 ?
C3 C2 N2 C2 60(100) 2_575 . . 21_575 ?
C3 C2 N2 C2 60(100) 19 . . 21_575 ?
C3 C2 N2 C2 0(100) 2_575 . . 20_355 ?
C3 C2 N2 C2 0(100) 19 . . 20_355 ?
C3 C2 N2 C4 120.000(2) 2_575 . . 20_355 ?
C3 C2 N2 C4 0.000(2) 2_575 . . 16_556 ?
C3 C2 N2 C4 -119.999(3) 19 . . 18_356 ?
C3 C2 N2 C4 0.000(2) 19 . . 16_556 ?
C3 C2 N2 C4 120.000(2) 19 . . 2_575 ?
C3 C2 N2 C4 -120.000(2) 2_575 . . 3_355 ?
C3 C2 N2 C4 -120.000(2) 19 . . 3_355 ?
C3 C2 N2 C4 0.000(1) 2_575 . . . ?
C3 C2 N2 C4 120.000(2) 2_575 . . 2_575 ?
C3 C2 N2 C4 0.000(2) 19 . . 12_575 ?
C3 C2 N2 C4 -119.999(3) 2_575 . . 18_356 ?
C3 C2 N2 C4 0.000(2) 2_575 . . 12_575 ?
C3 C2 N2 C4 0.000(1) 19 . . . ?
C3 C2 N2 C4 -120.000(2) 2_575 . . 19 ?
C3 C2 N2 C4 -120.000(2) 19 . . 19 ?
C3 C2 N2 C4 120.001(3) 19 . . 17_576 ?
C3 C2 N2 C4 120.001(3) 2_575 . . 17_576 ?
C3 C2 N2 C4 120.000(2) 19 . . 20_355 ?
C4 C2 C3 C2 92(100) 20_355 . . 21_575 ?
C4 C2 C3 C2 0(100) 20_355 . . 19 ?
C4 C2 C3 C2 0(100) 19 . . 19 ?
C4 C2 C3 C2 0(100) 20_355 . . 3_355 ?
C4 C2 C3 C2 0(100) 20_355 . . 20_355 ?
C4 C2 C3 C2 0(100) 19 . . 3_355 ?
C4 C2 C3 C2 180(100) 19 . . 21_575 ?
C4 C2 C3 C2 180(100) 3_355 . . 2_575 ?
C4 C2 C3 C2 180(100) 3_355 . . 21_575 ?
C4 C2 C3 C2 180(100) 19 . . 2_575 ?
C4 C2 C3 C2 0(100) 3_355 . . 19 ?
C4 C2 C3 C2 92(100) 2_575 . . 2_575 ?
C4 C2 C3 C2 0(100) 2_575 . . 3_355 ?
C4 C2 C3 C2 0(100) 3_355 . . 20_355 ?
C4 C2 C3 C2 0(100) 2_575 . . 19 ?
C4 C2 C3 C2 0(100) 2_575 . . 20_355 ?
C4 C2 C3 C2 0(100) 3_355 . . 3_355 ?
C4 C2 C3 C2 0(100) 19 . . 20_355 ?
C4 C2 C3 C2 92(100) 20_355 . . 2_575 ?
C4 C2 C3 C2 92(100) 2_575 . . 21_575 ?
C4 C2 C3 C4 0.000(10) 3_355 . . 19 ?
C4 C2 C3 C4 -88.2(14) 20_355 . . 3_355 ?
C4 C2 C3 C4 -88.2(14) 2_575 . . 3_355 ?
C4 C2 C3 C4 -88.2(14) 2_575 . . 19 ?
C4 C2 C3 C4 0.000(10) 19 . . 3_355 ?
C4 C2 C3 C4 -88.2(14) 20_355 . . 19 ?
C4 C2 N2 C2 180(100) 19 . . 21_575 ?
C4 C2 N2 C2 0(100) 20_355 . . 20_355 ?
C4 C2 N2 C2 0(100) 2_575 . . 20_355 ?
C4 C2 N2 C2 0(100) 3_355 . . 20_355 ?
C4 C2 N2 C2 180(100) 3_355 . . 21_575 ?
C4 C2 N2 C2 0(100) 19 . . 20_355 ?
C4 C2 N2 C2 -60(100) 2_575 . . 21_575 ?
C4 C2 N2 C2 -60(100) 20_355 . . 21_575 ?
C4 C2 N2 C4 -119.999(3) 3_355 . . 17_576 ?
C4 C2 N2 C4 -120.000(2) 20_355 . . 12_575 ?
C4 C2 N2 C4 120.001(4) 20_355 . . 18_356 ?
C4 C2 N2 C4 -119.999(3) 19 . . 17_576 ?
C4 C2 N2 C4 120.000(2) 3_355 . . . ?
C4 C2 N2 C4 0.001(3) 2_575 . . 17_576 ?
C4 C2 N2 C4 -120.000(2) 20_355 . . . ?
C4 C2 N2 C4 0.001(3) 20_355 . . 17_576 ?
C4 C2 N2 C4 120.000(2) 2_575 . . 3_355 ?
C4 C2 N2 C4 0.000(2) 3_355 . . 19 ?
C4 C2 N2 C4 0.001(3) 19 . . 18_356 ?
C4 C2 N2 C4 120.000(2) 2_575 . . 19 ?
C4 C2 N2 C4 120.000(2) 19 . . . ?
C4 C2 N2 C4 120.000(2) 20_355 . . 19 ?
C4 C2 N2 C4 -120.000(2) 2_575 . . 12_575 ?
C4 C2 N2 C4 -120.000(2) 20_355 . . 16_556 ?
C4 C2 N2 C4 0.000(2) 19 . . 3_355 ?
C4 C2 N2 C4 120.000(2) 19 . . 16_556 ?
C4 C2 N2 C4 120.000(2) 20_355 . . 3_355 ?
C4 C2 N2 C4 -120.000(2) 2_575 . . 16_556 ?
C4 C2 N2 C4 0.001(3) 3_355 . . 18_356 ?
C4 C2 N2 C4 -120.000(2) 3_355 . . 20_355 ?
C4 C2 N2 C4 120.001(4) 2_575 . . 18_356 ?
C4 C2 N2 C4 -120.000(2) 19 . . 20_355 ?
C4 C2 N2 C4 120.000(2) 3_355 . . 16_556 ?
C4 C2 N2 C4 0.000(2) 2_575 . . 20_355 ?
C4 C2 N2 C4 -120.000(2) 2_575 . . . ?
C4 C2 N2 C4 120.000(2) 3_355 . . 12_575 ?
C4 C2 N2 C4 120.000(2) 19 . . 12_575 ?
C4 C2 N2 C4 -120.000(2) 3_355 . . 2_575 ?
C4 C2 N2 C4 -120.000(2) 19 . . 2_575 ?
C4 C2 N2 C4 0.000(2) 20_355 . . 2_575 ?
C5 C4 N2 C2 180.000(1) . . . . ?
C5 C4 N2 C2 180.000(1) . . . 20_355 ?
C5 C4 N2 C2 180.000(1) . . . 21_575 ?
C5 C4 N2 C4 137.2(4) . . . 2_575 ?
C5 C4 N2 C4 -137.2(4) . . . 3_355 ?
C5 C4 N2 C4 -70.2(2) . . . 18_356 ?
C5 C4 N2 C4 137.2(4) . . . 20_355 ?
C5 C4 N2 C4 70.2(2) . . . 17_576 ?
C5 C4 N2 C4 -137.2(4) . . . 19 ?
C5 C4 N2 C4 0.000(2) . . . 16_556 ?
C5 C4 N2 C4 0.000(2) . . . 12_575 ?
N2 C2 C3 C2 0(100) . . . 20_355 ?
N2 C2 C3 C2 0(100) . . . 19 ?
N2 C2 C3 C2 180(100) . . . 2_575 ?
N2 C2 C3 C2 180(100) . . . 21_575 ?
N2 C2 C3 C2 0(100) . . . 3_355 ?
N2 C2 C3 C4 0.000(2) . . . 19 ?
N2 C2 C3 C4 0.000(2) . . . 3_355 ?
