#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:12:34 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292766 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/30/7133087.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_7133087
loop_
_publ_author_name
'Möbs, Jakob'
'Tomori, Ajna'
'Heine, Johanna'
_publ_section_title
;
 Formation of iminium ions during the processing of metal halide
 perovskites.
;
_journal_issue                   51
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6488
_journal_page_last               6491
_journal_paper_doi               10.1039/d4cc01735h
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         '3(I Pb0.333), C5 H12 N'
_chemical_formula_sum            'C5 H12 I3 N Pb'
_chemical_formula_weight         674.05
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-11
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2024-04-06 deposited with the CCDC.	2024-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   16.745(4)
_cell_length_b                   16.745(4)
_cell_length_c                   8.387(3)
_cell_measurement_reflns_used    1977
_cell_measurement_temperature    273.00
_cell_measurement_theta_max      23.01
_cell_measurement_theta_min      2.43
_cell_volume                     2036.6(10)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.00
_diffrn_detector                 'PHOTON III C14'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Quest D8'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1402
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21901
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.433
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.202
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1075 before and 0.0811 after correction.
The Ratio of minimum to maximum transmission is 0.7866.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.298
_exptl_crystal_description       needle
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.029
_exptl_crystal_size_min          0.027
_refine_diff_density_max         1.666
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1438
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0406
_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)+(0.0071P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0981
_reflns_Friedel_coverage         0.000
_reflns_number_gt                845
_reflns_number_total             1438
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01735h2.cif
_cod_data_source_block           jmx116a_176
_cod_depositor_comments
'Adding full bibliography for 7133085--7133088.cif.'
_cod_original_cell_volume        2036.5(12)
_cod_database_code               7133087
_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. Fixed Uiso
 At 1.3 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1_1-C1_1 \\sim N1_1-C2_1
 N1_2-C1_2 \\sim N1_2-C2_2
 with sigma of 0.02
 C3_1-C4_1 \\sim C4_1-C5_1
 C3_2-C4_2 \\sim C4_2-C5_2
 with sigma of 0.02
 N1_1-C3_1 \\sim N1_1-C5_1
 N1_2-C3_2 \\sim N1_2-C5_2
 with sigma of 0.04
 C1_1-C4_1 \\sim C2_1-C4_1
 C1_2-C4_2 \\sim C2_2-C4_2
 with sigma of 0.04
3. Restrained planarity
 C1_1, C2_1, C3_1, C4_1, C5_1, N1_1
 C1_2, C2_2, C3_2, C4_2, C5_2, N1_2
 with sigma of 0.05
4. Uiso/Uaniso restraints and constraints
C1_1 \\sim C2_1 \\sim C3_1 \\sim C4_1 \\sim C5_1 \\sim N1_1 \\sim C1_2 \\sim
C2_2 \\sim C3_2 \\sim C4_2 \\sim C5_2 \\sim N1_2: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
5. Others
 Fixed Sof: C1(0.25) H1A(0.25) H1B(0.25) H1C(0.25) C2(0.25) H2A(0.25)
 H2B(0.25) H2C(0.25) C3(0.25) H3A(0.25) H3B(0.25) H3C(0.25) C4(0.25) C5(0.25)
 H5A(0.25) H5B(0.25) H5C(0.25) N1(0.25) C1(0.25) H1A(0.25) H1B(0.25) H1C(0.25)
 C2(0.25) H2A(0.25) H2B(0.25) H2C(0.25) C3(0.25) H3A(0.25) H3B(0.25) H3C(0.25)
 C4(0.25) C5(0.25) H5A(0.25) H5B(0.25) H5C(0.25) N1(0.25)
6.a Free rotating group:
 C1(C2,C3,C4,C5,N1)
6.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C1(H1A,
 H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
'-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'
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
Pb1 Pb 1.000000 1.000000 0.500000 0.0476(3) Uani 1 6 d S T P . .
Pb2 Pb 0.333333 0.666667 0.49961(8) 0.0505(2) Uani 1 3 d S T P . .
I1 I 0.82979(7) 0.90339(8) 0.750000 0.0618(4) Uani 1 2 d S T P . .
I3 I 0.38159(9) 0.54864(8) 0.250000 0.0675(4) Uani 1 2 d S T P . .
I2 I 0.48873(8) 0.68409(9) 0.750000 0.0700(4) Uani 1 2 d S T P . .
C1_1 C 0.644(3) 0.984(3) 0.954(4) 0.11(3) Uiso 0.25 1 d DG U P A -1
H1A_1 H 0.604266 1.006069 0.994086 0.148 Uiso 0.25 1 calc R U P A -1
H1B_1 H 0.698609 1.008988 1.016937 0.148 Uiso 0.25 1 calc R U P A -1
H1C_1 H 0.611774 0.918163 0.958314 0.148 Uiso 0.25 1 calc R U P A -1
C2_1 C 0.597(3) 0.953(3) 0.659(5) 0.11(3) Uiso 0.25 1 d DG U P A -1
H2A_1 H 0.609639 0.905083 0.626487 0.147 Uiso 0.25 1 calc R U P A -1
H2B_1 H 0.599033 0.988037 0.566886 0.147 Uiso 0.25 1 calc R U P A -1
H2C_1 H 0.536973 0.925375 0.706302 0.147 Uiso 0.25 1 calc R U P A -1
C3_1 C 0.807(2) 1.139(3) 0.869(5) 0.043(16) Uiso 0.25 1 d DG U P A -1
H3A_1 H 0.867981 1.150404 0.844851 0.056 Uiso 0.25 1 calc R U P A -1
H3B_1 H 0.787261 1.106988 0.969039 0.056 Uiso 0.25 1 calc R U P A -1
H3C_1 H 0.808498 1.197114 0.877430 0.056 Uiso 0.25 1 calc R U P A -1
C4_1 C 0.744(2) 1.084(2) 0.744(4) 0.053(12) Uiso 0.25 1 d DG U P A -1
C5_1 C 0.761(3) 1.111(4) 0.577(4) 0.16(5) Uiso 0.25 1 d DG U P A -1
H5A_1 H 0.819954 1.166641 0.566717 0.214 Uiso 0.25 1 calc R U P A -1
H5B_1 H 0.713647 1.121652 0.536956 0.214 Uiso 0.25 1 calc R U P A -1
H5C_1 H 0.762081 1.062839 0.515892 0.214 Uiso 0.25 1 calc R U P A -1
N1_1 N 0.6694(19) 1.0158(19) 0.779(4) 0.067(13) Uiso 0.25 1 d DG U P A -1
C1_2 C 0.786(3) 1.123(3) 0.907(6) 0.026(11) Uiso 0.25 1 d D U P B -2
H1A_2 H 0.847001 1.132162 0.897119 0.033 Uiso 0.25 1 calc R U P B -2
H1B_2 H 0.757972 1.088740 1.003129 0.033 Uiso 0.25 1 calc R U P B -2
H1C_2 H 0.788217 1.181027 0.911101 0.033 Uiso 0.25 1 calc R U P B -2
C2_2 C 0.785(3) 1.094(3) 0.606(7) 0.062(18) Uiso 0.25 1 d D U P B -2
H2A_2 H 0.810726 1.158983 0.587046 0.081 Uiso 0.25 1 calc R U P B -2
H2B_2 H 0.745326 1.060035 0.518803 0.081 Uiso 0.25 1 calc R U P B -2
H2C_2 H 0.833440 1.079948 0.615774 0.081 Uiso 0.25 1 calc R U P B -2
C3_2 C 0.591(3) 0.982(3) 0.906(5) 0.037(13) Uiso 0.25 1 d D U P B -2
H3A_2 H 0.558468 1.015083 0.912426 0.048 Uiso 0.25 1 calc R U P B -2
H3B_2 H 0.630389 0.995732 0.997748 0.048 Uiso 0.25 1 calc R U P B -2
H3C_2 H 0.548255 0.916910 0.902413 0.048 Uiso 0.25 1 calc R U P B -2
C4_2 C 0.648(2) 1.0092(19) 0.763(5) 0.070(14) Uiso 0.25 1 d D U P B -2
C5_2 C 0.607(3) 0.966(3) 0.610(6) 0.032(13) Uiso 0.25 1 d D U P B -2
H5A_2 H 0.542337 0.921979 0.624925 0.041 Uiso 0.25 1 calc R U P B -2
H5B_2 H 0.637400 0.934506 0.569820 0.041 Uiso 0.25 1 calc R U P B -2
H5C_2 H 0.613198 1.011985 0.535181 0.041 Uiso 0.25 1 calc R U P B -2
N1_2 N 0.728(2) 1.067(2) 0.763(5) 0.097(16) Uiso 0.25 1 d D U P B -2
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'
I I -0.4742 1.8119 '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'
Pb Pb -3.3944 10.1111 '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
I1 Pb1 I1 97.26(3) . 9_656 ?
I1 Pb1 I1 180.0 2_765 8_566 ?
I1 Pb1 I1 97.26(3) 2_765 7_776 ?
I1 Pb1 I1 82.74(3) . 3_675 ?
I1 Pb1 I1 82.74(3) 9_656 7_776 ?
I1 Pb1 I1 180.0 9_656 3_675 ?
I1 Pb1 I1 82.74(3) 9_656 8_566 ?
I1 Pb1 I1 82.74(3) . 2_765 ?
I1 Pb1 I1 180.0 . 7_776 ?
I1 Pb1 I1 97.26(3) 9_656 2_765 ?
I1 Pb1 I1 97.26(3) 3_675 7_776 ?
I1 Pb1 I1 82.74(3) 3_675 2_765 ?
I1 Pb1 I1 82.74(3) 8_566 7_776 ?
I1 Pb1 I1 97.26(3) . 8_566 ?
I1 Pb1 I1 97.26(3) 3_675 8_566 ?
I3 Pb2 I3 82.89(3) 3_565 . ?
I3 Pb2 I3 82.89(3) 2_665 . ?
I3 Pb2 I3 82.89(3) 3_565 2_665 ?
I2 Pb2 I3 102.92(3) 2_665 3_565 ?
I2 Pb2 I3 171.98(3) 3_565 2_665 ?
I2 Pb2 I3 171.98(3) 2_665 . ?
I2 Pb2 I3 92.27(3) 3_565 3_565 ?
I2 Pb2 I3 102.92(3) . 2_665 ?
I2 Pb2 I3 171.98(3) . 3_565 ?
I2 Pb2 I3 102.92(3) 3_565 . ?
I2 Pb2 I3 92.27(3) 2_665 2_665 ?
I2 Pb2 I3 92.27(3) . . ?
I2 Pb2 I2 82.56(3) 2_665 3_565 ?
I2 Pb2 I2 82.56(3) 3_565 . ?
I2 Pb2 I2 82.55(3) 2_665 . ?
Pb1 I1 Pb1 80.52(3) 4_775 . ?
Pb2 I3 Pb2 80.31(4) . 10_556 ?
Pb2 I2 Pb2 80.76(4) . 10_557 ?
H1A_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
N1_1 C1_1 H1A_1 109.5 . . ?
N1_1 C1_1 H1B_1 109.5 . . ?
N1_1 C1_1 H1C_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
N1_1 C2_1 H2A_1 109.5 . . ?
N1_1 C2_1 H2B_1 109.5 . . ?
N1_1 C2_1 H2C_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C4_1 C3_1 H3A_1 109.5 . . ?
C4_1 C3_1 H3B_1 109.5 . . ?
C4_1 C3_1 H3C_1 109.5 . . ?
C3_1 C4_1 C5_1 122.0 . . ?
N1_1 C4_1 C3_1 119.6 . . ?
N1_1 C4_1 C5_1 118.2 . . ?
C4_1 C5_1 H5A_1 109.5 . . ?
C4_1 C5_1 H5B_1 109.5 . . ?
C4_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
C2_1 N1_1 C1_1 113.7 . . ?
C4_1 N1_1 C1_1 121.7 . . ?
C4_1 N1_1 C2_1 124.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
N1_2 C1_2 H1A_2 109.5 . . ?
N1_2 C1_2 H1B_2 109.5 . . ?
N1_2 C1_2 H1C_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
N1_2 C2_2 H2A_2 109.5 . . ?
N1_2 C2_2 H2B_2 109.5 . . ?
N1_2 C2_2 H2C_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C4_2 C3_2 H3A_2 109.5 . . ?
C4_2 C3_2 H3B_2 109.5 . . ?
C4_2 C3_2 H3C_2 109.5 . . ?
C3_2 C4_2 C5_2 120(3) . . ?
N1_2 C4_2 C3_2 123(2) . . ?
N1_2 C4_2 C5_2 117(2) . . ?
C4_2 C5_2 H5A_2 109.5 . . ?
C4_2 C5_2 H5B_2 109.5 . . ?
C4_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
C1_2 N1_2 C2_2 112(3) . . ?
C4_2 N1_2 C1_2 127(2) . . ?
C4_2 N1_2 C2_2 121(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
Pb1 I1 3.2443(11) . ?
Pb1 I1 3.2444(11) 7_776 ?
Pb1 I1 3.2444(11) 8_566 ?
Pb1 I1 3.2444(11) 9_656 ?
Pb1 I1 3.2444(11) 3_675 ?
Pb1 I1 3.2444(11) 2_765 ?
Pb2 I3 3.2462(12) 3_565 ?
Pb2 I3 3.2462(12) . ?
Pb2 I3 3.2462(12) 2_665 ?
Pb2 I2 3.2414(12) 2_665 ?
Pb2 I2 3.2414(12) . ?
Pb2 I2 3.2414(12) 3_565 ?
C1_1 H1A_1 0.9600 . ?
C1_1 H1B_1 0.9600 . ?
C1_1 H1C_1 0.9600 . ?
C1_1 N1_1 1.5419 . ?
C2_1 H2A_1 0.9600 . ?
C2_1 H2B_1 0.9600 . ?
C2_1 H2C_1 0.9600 . ?
C2_1 N1_1 1.5255 . ?
C3_1 H3A_1 0.9600 . ?
C3_1 H3B_1 0.9600 . ?
C3_1 H3C_1 0.9600 . ?
C3_1 C4_1 1.4533 . ?
C4_1 C5_1 1.4585 . ?
C4_1 N1_1 1.2337 . ?
C5_1 H5A_1 0.9600 . ?
C5_1 H5B_1 0.9600 . ?
C5_1 H5C_1 0.9600 . ?
C1_2 H1A_2 0.9600 . ?
C1_2 H1B_2 0.9600 . ?
C1_2 H1C_2 0.9600 . ?
C1_2 N1_2 1.537(16) . ?
C2_2 H2A_2 0.9600 . ?
C2_2 H2B_2 0.9600 . ?
C2_2 H2C_2 0.9600 . ?
C2_2 N1_2 1.552(16) . ?
C3_2 H3A_2 0.9600 . ?
C3_2 H3B_2 0.9600 . ?
C3_2 H3C_2 0.9600 . ?
C3_2 C4_2 1.452(16) . ?
C4_2 C5_2 1.462(16) . ?
C4_2 N1_2 1.20(3) . ?
C5_2 H5A_2 0.9600 . ?
C5_2 H5B_2 0.9600 . ?
C5_2 H5C_2 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
C3_1 C4_1 N1_1 C1_1 -3.4 . . . . ?
C3_1 C4_1 N1_1 C2_1 179.8 . . . . ?
C5_1 C4_1 N1_1 C1_1 -177.8 . . . . ?
C5_1 C4_1 N1_1 C2_1 5.3 . . . . ?
C3_2 C4_2 N1_2 C1_2 0.2(11) . . . . ?
C3_2 C4_2 N1_2 C2_2 -180.0(4) . . . . ?
C5_2 C4_2 N1_2 C1_2 180.0(5) . . . . ?
C5_2 C4_2 N1_2 C2_2 -0.2(10) . . . . ?
