#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:23:06 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/75/7717595.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_7717595
loop_
_publ_author_name
'Kucheriv, Olesia I.'
'Haleliuk, Dmytro A.'
'Shova, Sergiu'
'Gural'skiy, Il'ya A.'
_publ_section_title
;
 Fine-tuning of optical band gap in mixed halide aziridinium lead
 perovskites.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1618
_journal_page_last               1624
_journal_paper_doi               10.1039/d4dt02879a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'Br2.08 I0.92 Pb, 4(C0.5 N0.25)'
_chemical_formula_sum            'C2 Br2.08 I0.92 N Pb'
_chemical_formula_weight         528.18
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-21
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-12 deposited with the CCDC.	2024-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.0775(3)
_cell_length_b                   6.0775(3)
_cell_length_c                   6.0775(3)
_cell_measurement_reflns_used    326
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      28.7780
_cell_measurement_theta_min      4.7340
_cell_volume                     224.479(19)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250(2)
_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 0.912
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  40.00   0.50    5.00    --    5.21  14.00 -98.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0031103000
_diffrn_orient_matrix_UB_12      0.0217083000
_diffrn_orient_matrix_UB_13      -0.1146362000
_diffrn_orient_matrix_UB_21      -0.1167138000
_diffrn_orient_matrix_UB_22      -0.0017602000
_diffrn_orient_matrix_UB_23      -0.0034124000
_diffrn_orient_matrix_UB_31      -0.0022804000
_diffrn_orient_matrix_UB_32      0.1145846000
_diffrn_orient_matrix_UB_33      0.0216464000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            379
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.289
_diffrn_reflns_theta_min         3.352
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    31.118
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69572
_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            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.907
_exptl_crystal_description       block
_exptl_crystal_F_000             223
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       0.014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         83
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0176
_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)+(0.0296P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0423
_refine_ls_wR_factor_ref         0.0423
_reflns_Friedel_coverage         0.000
_reflns_number_gt                83
_reflns_number_total             83
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02879a2.cif
_cod_data_source_block           shs_16_ilgu_auto
_cod_depositor_comments
'Adding full bibliography for 7717589--7717595.cif.'
_cod_original_cell_volume        224.48(3)
_cod_database_code               7717595
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C2N1H6PbBr2I1
_chemical_oxdiff_usercomment     HD27
_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   0.257
_shelx_estimated_absorpt_t_min   0.147
_olex2_refinement_description
;
1. Shared sites
{Br1, I1}
2. Restrained distances
 C1_$1-N1_$2
 1.45 with sigma of 0.02
 N1_$2-C1_$3
 1.45 with sigma of 0.02
 C1_$1-C1_$3
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Br1) = Uanis(I1)
Uanis(N1) = Uanis(C1)
4. Others
 Sof(I1)=0.0625*(1-FVAR(2))
 Sof(Br1)=0.0625*FVAR(2)
 Fixed Sof: N1(0.020825) C1(0.041675)
;
_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 1.221
_oxdiff_exptl_absorpt_empirical_full_min 0.830
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
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 0.500000 0.500000 0.500000 0.0316(3) Uani 1 48 d S T P . .
Br1 Br 0.500000 0.000000 0.500000 0.0731(6) Uani 0.693(12) 16 d S T P A 1
I1 I 0.500000 0.000000 0.500000 0.0731(6) Uani 0.307(12) 16 d S T P A 2
N1 N 0.000000 0.000000 0.203(3) 0.064(12) Uani 0.1666 8 d S T P . .
C1 C 0.000000 -0.0853(12) 0.0853(12) 0.064(12) Uani 0.1667 4 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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
Br1 Pb1 Br1 90.0 9_655 . ?
Br1 Pb1 Br1 90.0 1_565 5 ?
Br1 Pb1 Br1 90.0 1_565 5_556 ?
Br1 Pb1 Br1 90.0 1_565 9 ?
Br1 Pb1 Br1 90.0 9_655 5_556 ?
Br1 Pb1 Br1 90.0 9_655 1_565 ?
Br1 Pb1 Br1 90.0 . 5 ?
Br1 Pb1 Br1 90.0 . 9 ?
Br1 Pb1 Br1 180.0 . 1_565 ?
Br1 Pb1 Br1 90.0 5 9 ?
Br1 Pb1 Br1 90.0 . 5_556 ?
Br1 Pb1 Br1 90.0 9_655 5 ?
Br1 Pb1 Br1 180.0 5 5_556 ?
Br1 Pb1 Br1 180.0 9_655 9 ?
Br1 Pb1 Br1 90.0 5_556 9 ?
I1 Pb1 Br1 90.0 . 9 ?
I1 Pb1 Br1 90.0 . 5 ?
I1 Pb1 Br1 180.0 . 1_565 ?
I1 Pb1 Br1 90.0 . 5_556 ?
Pb1 Br1 Pb1 180.0 1_545 . ?
Pb1 I1 Pb1 180.0 1_545 . ?
N1 N1 N1 60.0 5 11 ?
N1 N1 N1 60.0 29 9 ?
N1 N1 N1 90.000(1) 29 5 ?
N1 N1 N1 60.000(1) 29 11 ?
N1 N1 N1 60.000(1) 5 9 ?
N1 N1 N1 90.000(1) 9 11 ?
C1 N1 N1 30.31(8) 9 29 ?
C1 N1 N1 55.1(5) 8 11 ?
C1 N1 N1 9.0(11) 8 29 ?
C1 N1 N1 81.0(11) 6 29 ?
C1 N1 N1 55.1(5) . 5 ?
C1 N1 N1 69.4(5) 34 9 ?
C1 N1 N1 81.0(11) 2 11 ?
C1 N1 N1 55.1(5) 2 29 ?
C1 N1 N1 55.1(5) 6 11 ?
C1 N1 N1 69.4(5) 34 5 ?
C1 N1 N1 55.1(5) 6 9 ?
C1 N1 N1 9.0(11) 2 9 ?
C1 N1 N1 9.0(11) 6 5 ?
C1 N1 N1 9.0(11) . 11 ?
C1 N1 N1 30.31(8) 33 11 ?
C1 N1 N1 30.31(8) 10 5 ?
C1 N1 N1 69.4(5) 10 11 ?
C1 N1 N1 55.1(5) 8 9 ?
C1 N1 N1 30.31(8) 33 5 ?
C1 N1 N1 81.0(11) . 9 ?
C1 N1 N1 69.4(5) 33 29 ?
C1 N1 N1 30.31(8) 34 11 ?
C1 N1 N1 69.4(5) 33 9 ?
C1 N1 N1 69.4(5) 9 11 ?
C1 N1 N1 30.31(8) 10 9 ?
C1 N1 N1 69.4(5) 9 5 ?
C1 N1 N1 30.31(8) 34 29 ?
C1 N1 N1 55.1(6) . 29 ?
C1 N1 N1 69.4(5) 10 29 ?
C1 N1 N1 81.0(11) 8 5 ?
C1 N1 N1 55.1(5) 2 5 ?
C1 N1 N1 30.31(8) 9 9 ?
C1 N1 C1 61.1(15) 2 34 ?
C1 N1 C1 24.8(6) 8 34 ?
C1 N1 C1 42.4(8) 9 10 ?
C1 N1 C1 72(2) . 2 ?
C1 N1 C1 24.8(6) . 33 ?
C1 N1 C1 61.1(15) 6 9 ?
C1 N1 C1 61.5(12) 34 10 ?
C1 N1 C1 49.1(14) . 6 ?
C1 N1 C1 49.1(14) 8 2 ?
C1 N1 C1 42.4(8) 34 33 ?
C1 N1 C1 61.1(15) 8 10 ?
C1 N1 C1 61.1(15) 6 34 ?
C1 N1 C1 61.1(15) 2 33 ?
C1 N1 C1 61.1(15) 8 33 ?
C1 N1 C1 42.4(8) 33 10 ?
C1 N1 C1 49.1(14) 8 . ?
C1 N1 C1 61.1(15) . 10 ?
C1 N1 C1 42.4(8) 34 9 ?
C1 N1 C1 24.8(6) 8 9 ?
C1 N1 C1 61.5(12) 33 9 ?
C1 N1 C1 24.8(6) 6 10 ?
C1 N1 C1 49.1(14) 6 2 ?
C1 N1 C1 24.8(6) 2 10 ?
C1 N1 C1 24.8(6) . 34 ?
C1 N1 C1 61.1(15) . 9 ?
C1 N1 C1 24.8(6) 2 9 ?
C1 N1 C1 24.8(6) 6 33 ?
C1 N1 C1 72(2) 8 6 ?
N1 C1 N1 162(2) 11 . ?
N1 C1 C1 81.4(10) 11 5 ?
N1 C1 C1 81.4(10) . 9 ?
N1 C1 C1 81.4(10) 11 30 ?
N1 C1 C1 54.0(11) . 2 ?
N1 C1 C1 114.9(10) 11 9 ?
N1 C1 C1 114.9(10) . 30 ?
N1 C1 C1 144.0(11) 11 2 ?
N1 C1 C1 114.9(10) . 5 ?
N1 C1 C1 81.4(10) . 10 ?
N1 C1 C1 144.0(11) . 26 ?
N1 C1 C1 54.0(11) 11 26 ?
N1 C1 C1 114.9(10) 11 10 ?
C1 C1 N1 65.4(7) 8 . ?
C1 C1 N1 65.4(7) 34 11 ?
C1 C1 N1 124.9(5) 6 11 ?
C1 C1 N1 65.4(7) 33 11 ?
C1 C1 N1 124.9(5) 8 11 ?
C1 C1 N1 124.9(5) 34 . ?
C1 C1 N1 65.4(7) 6 . ?
C1 C1 N1 124.9(6) 33 . ?
C1 C1 C1 60.0 30 10 ?
C1 C1 C1 30.0 33 5 ?
C1 C1 C1 90.0 6 26 ?
C1 C1 C1 89.999(1) 6 30 ?
C1 C1 C1 54.7 33 10 ?
C1 C1 C1 60.000(1) 9 5 ?
C1 C1 C1 45.000(1) 8 2 ?
C1 C1 C1 73.2 6 9 ?
C1 C1 C1 33.6 10 5 ?
C1 C1 C1 45.000(1) 34 26 ?
C1 C1 C1 48.2 10 9 ?
C1 C1 C1 30.0 8 9 ?
C1 C1 C1 65.9 26 9 ?
C1 C1 C1 30.0 34 30 ?
C1 C1 C1 35.3 26 30 ?
C1 C1 C1 45.000(1) 33 26 ?
C1 C1 C1 90.0 8 26 ?
C1 C1 C1 73.2 33 30 ?
C1 C1 C1 65.9 2 30 ?
C1 C1 C1 35.3 2 9 ?
C1 C1 C1 90.0 26 2 ?
C1 C1 C1 89.999(1) 34 2 ?
C1 C1 C1 54.736(1) 8 30 ?
C1 C1 C1 73.2 8 10 ?
C1 C1 C1 89.999(1) 34 33 ?
C1 C1 C1 30.0 6 10 ?
C1 C1 C1 54.7 6 5 ?
C1 C1 C1 33.6 30 9 ?
C1 C1 C1 73.2 34 5 ?
C1 C1 C1 65.9 26 10 ?
C1 C1 C1 35.3 2 10 ?
C1 C1 C1 54.7 34 9 ?
C1 C1 C1 90.0 33 9 ?
C1 C1 C1 48.189(1) 30 5 ?
C1 C1 C1 90.0 8 5 ?
C1 C1 C1 45.0 6 2 ?
C1 C1 C1 90.000(1) 6 8 ?
C1 C1 C1 119.998(1) 34 6 ?
C1 C1 C1 65.9 2 5 ?
C1 C1 C1 35.3 26 5 ?
C1 C1 C1 59.999(2) 6 33 ?
C1 C1 C1 60.000(1) 34 8 ?
C1 C1 C1 89.999(1) 34 10 ?
C1 C1 C1 89.999(1) 33 2 ?
C1 C1 C1 119.999(1) 33 8 ?
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 Br1 3.03875(15) 9_655 ?
Pb1 Br1 3.03875(15) 9 ?
Pb1 Br1 3.03875(15) 5_556 ?
Pb1 Br1 3.03875(15) . ?
Pb1 Br1 3.03875(15) 1_565 ?
Pb1 Br1 3.03875(15) 5 ?
Pb1 I1 3.03875(15) . ?
N1 N1 1.74(3) 9 ?
N1 N1 1.74(3) 11 ?
N1 N1 1.74(3) 29 ?
N1 N1 1.74(3) 5 ?
N1 C1 1.433(15) 34 ?
N1 C1 0.882(15) 6 ?
N1 C1 0.882(15) 8 ?
N1 C1 1.433(15) 33 ?
N1 C1 0.882(15) . ?
N1 C1 1.433(15) 9 ?
N1 C1 0.882(15) 2 ?
N1 C1 1.433(15) 10 ?
C1 C1 0.733(10) 34 ?
C1 C1 1.269(18) 30 ?
C1 C1 1.269(18) 5 ?
C1 C1 0.733(10) 33 ?
C1 C1 0.733(10) 6 ?
C1 C1 1.269(18) 9 ?
C1 C1 1.036(15) 26 ?
C1 C1 1.036(15) 2 ?
C1 C1 1.269(18) 10 ?
C1 C1 0.733(10) 8 ?
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 N1 C1 N1 180.000(2) 9 . . 11 ?
N1 N1 C1 N1 120.4(7) 5 . . 11 ?
N1 N1 C1 N1 -120.4(7) 29 . . 11 ?
N1 N1 C1 C1 -119.1(13) 5 . . 34 ?
N1 N1 C1 C1 0.000(1) 9 . . 26 ?
N1 N1 C1 C1 155.61(7) 11 . . 9 ?
N1 N1 C1 C1 0.001(1) 29 . . 34 ?
N1 N1 C1 C1 51.0(4) 9 . . 6 ?
N1 N1 C1 C1 -59.6(7) 9 . . 34 ?
N1 N1 C1 C1 -59.6(7) 5 . . 26 ?
N1 N1 C1 C1 119.1(13) 29 . . 33 ?
N1 N1 C1 C1 153.3(2) 11 . . 30 ?
N1 N1 C1 C1 -86.3(9) 5 . . 30 ?
N1 N1 C1 C1 -129.0(4) 11 . . 6 ?
N1 N1 C1 C1 8.5(10) 29 . . 8 ?
N1 N1 C1 C1 -110.6(3) 5 . . 8 ?
N1 N1 C1 C1 -83.9(6) 5 . . 9 ?
N1 N1 C1 C1 -35.2(7) 5 . . 10 ?
N1 N1 C1 C1 -153.3(2) 11 . . 5 ?
N1 N1 C1 C1 59.6(7) 9 . . 33 ?
N1 N1 C1 C1 -8.5(10) 5 . . 6 ?
N1 N1 C1 C1 180.000(2) 11 . . 26 ?
N1 N1 C1 C1 110.6(3) 29 . . 6 ?
N1 N1 C1 C1 -155.61(7) 11 . . 10 ?
N1 N1 C1 C1 24.39(7) 9 . . 10 ?
N1 N1 C1 C1 -51.0(4) 9 . . 8 ?
N1 N1 C1 C1 35.2(7) 29 . . 9 ?
N1 N1 C1 C1 129.0(4) 11 . . 8 ?
N1 N1 C1 C1 -24.39(7) 9 . . 9 ?
N1 N1 C1 C1 120.4(7) 11 . . 34 ?
N1 N1 C1 C1 86.3(9) 29 . . 5 ?
N1 N1 C1 C1 -59.6(7) 5 . . 2 ?
N1 N1 C1 C1 26.7(2) 9 . . 5 ?
N1 N1 C1 C1 -0.001(1) 5 . . 33 ?
N1 N1 C1 C1 59.6(7) 29 . . 2 ?
N1 N1 C1 C1 -32.8(4) 5 . . 5 ?
N1 N1 C1 C1 0.000(1) 9 . . 2 ?
N1 N1 C1 C1 180.000(2) 11 . . 2 ?
N1 N1 C1 C1 32.8(4) 29 . . 30 ?
N1 N1 C1 C1 59.6(7) 29 . . 26 ?
N1 N1 C1 C1 -26.7(2) 9 . . 30 ?
N1 N1 C1 C1 -120.4(7) 11 . . 33 ?
N1 N1 C1 C1 83.9(6) 29 . . 10 ?
C1 N1 C1 N1 -120.4(7) 34 . . 11 ?
C1 N1 C1 N1 180.000(2) 2 . . 11 ?
C1 N1 C1 N1 155.61(6) 10 . . 11 ?
C1 N1 C1 N1 120.4(7) 33 . . 11 ?
C1 N1 C1 N1 129.0(4) 6 . . 11 ?
C1 N1 C1 N1 -155.61(7) 9 . . 11 ?
C1 N1 C1 N1 -129.0(4) 8 . . 11 ?
C1 N1 C1 C1 77.77(16) 8 . . 5 ?
C1 N1 C1 C1 -35.2(7) 33 . . 10 ?
C1 N1 C1 C1 -51.13(16) 10 . . 30 ?
C1 N1 C1 C1 24.39(7) 2 . . 10 ?
C1 N1 C1 C1 -24.39(7) 2 . . 9 ?
C1 N1 C1 C1 26.6(3) 10 . . 6 ?
C1 N1 C1 C1 75.4(5) 8 . . 10 ?
C1 N1 C1 C1 26.7(2) 2 . . 5 ?
C1 N1 C1 C1 -75.4(5) 10 . . 8 ?
C1 N1 C1 C1 26.6(3) 8 . . 9 ?
C1 N1 C1 C1 -8.5(10) 33 . . 6 ?
C1 N1 C1 C1 -32.8(4) 33 . . 5 ?
C1 N1 C1 C1 -8.5(10) 8 . . 34 ?
C1 N1 C1 C1 59.6(7) 34 . . 26 ?
C1 N1 C1 C1 32.8(4) 34 . . 30 ?
C1 N1 C1 C1 -77.77(16) 6 . . 30 ?
C1 N1 C1 C1 -59.6(7) 33 . . 2 ?
C1 N1 C1 C1 24.39(7) 9 . . 2 ?
C1 N1 C1 C1 -86.3(9) 33 . . 30 ?
C1 N1 C1 C1 -24.39(7) 10 . . 2 ?
C1 N1 C1 C1 -59.6(7) 2 . . 34 ?
C1 N1 C1 C1 -119.1(13) 33 . . 34 ?
C1 N1 C1 C1 -2.4(3) 9 . . 30 ?
C1 N1 C1 C1 -26.7(2) 2 . . 30 ?
C1 N1 C1 C1 83.9(6) 34 . . 10 ?
C1 N1 C1 C1 -24.39(7) 10 . . 26 ?
C1 N1 C1 C1 0.000(1) 2 . . 26 ?
C1 N1 C1 C1 -51.0(4) 2 . . 8 ?
C1 N1 C1 C1 -26.6(3) 9 . . 8 ?
C1 N1 C1 C1 -24.3(6) 6 . . 5 ?
C1 N1 C1 C1 2.4(3) 10 . . 5 ?
C1 N1 C1 C1 -83.9(6) 10 . . 34 ?
C1 N1 C1 C1 -75.4(5) 6 . . 9 ?
C1 N1 C1 C1 75.4(5) 9 . . 6 ?
C1 N1 C1 C1 -110.6(3) 33 . . 8 ?
C1 N1 C1 C1 -110.6(3) 6 . . 34 ?
C1 N1 C1 C1 -48.77(14) 10 . . 9 ?
C1 N1 C1 C1 -35.2(7) 9 . . 34 ?
C1 N1 C1 C1 83.9(6) 9 . . 33 ?
C1 N1 C1 C1 -102.1(8) 6 . . 8 ?
C1 N1 C1 C1 51.0(4) 8 . . 26 ?
C1 N1 C1 C1 51.13(16) 9 . . 5 ?
C1 N1 C1 C1 -83.9(6) 33 . . 9 ?
C1 N1 C1 C1 8.5(10) 6 . . 33 ?
C1 N1 C1 C1 86.3(9) 34 . . 5 ?
C1 N1 C1 C1 8.5(10) 34 . . 8 ?
C1 N1 C1 C1 24.39(7) 9 . . 26 ?
C1 N1 C1 C1 35.2(7) 34 . . 9 ?
C1 N1 C1 C1 119.1(13) 34 . . 33 ?
C1 N1 C1 C1 51.0(4) 2 . . 6 ?
C1 N1 C1 C1 48.77(13) 9 . . 10 ?
C1 N1 C1 C1 24.3(6) 8 . . 30 ?
C1 N1 C1 C1 -59.6(7) 33 . . 26 ?
C1 N1 C1 C1 59.6(7) 34 . . 2 ?
C1 N1 C1 C1 59.6(7) 2 . . 33 ?
C1 N1 C1 C1 -51.0(4) 6 . . 26 ?
C1 N1 C1 C1 110.6(3) 34 . . 6 ?
C1 N1 C1 C1 -51.0(4) 6 . . 2 ?
C1 N1 C1 C1 110.6(3) 8 . . 33 ?
C1 N1 C1 C1 35.2(7) 10 . . 33 ?
C1 N1 C1 C1 -26.6(3) 6 . . 10 ?
C1 N1 C1 C1 102.1(8) 8 . . 6 ?
C1 N1 C1 C1 51.0(4) 8 . . 2 ?
