#------------------------------------------------------------------------------
#$Date: 2024-12-06 19:00:45 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296436 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/29/1572915.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_1572915
loop_
_publ_author_name
'Limberg, Niklas'
'Rautiainen, J. Mikko'
'Lundell, Jan'
'Riedel, Sebastian'
'Rissanen, Kari'
'Puttreddy, Rakesh'
_publ_section_title
;
 Dichlorine-pyridine N-oxide halogen-bonded complexes.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              18840
_journal_page_last               18845
_journal_paper_doi               10.1039/d4sc06270a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'Cl2, C5 H5 N O'
_chemical_formula_sum            'C5 H5 Cl2 N O'
_chemical_formula_weight         166.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-09-11
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-13 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.221(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   13.8648(10)
_cell_length_b                   13.7600(8)
_cell_length_c                   16.1649(15)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.280
_cell_measurement_theta_min      2.785
_cell_volume                     2789.9(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28774
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.345
_diffrn_reflns_theta_min         2.197
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1824 before and 0.0999 after correction.
The Ratio of minimum to maximum transmission is 0.7377.
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    1.581
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.554
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.134
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.282
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2555
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.276
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0758
_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)+(0.1189P)²+27.3423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2460
_refine_ls_wR_factor_ref         0.2593
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2165
_reflns_number_total             2555
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc06270a3.cif
_cod_data_source_block           OGH_D49_57
_cod_depositor_comments
'Adding full bibliography for 1572907--1572916.cif.'
_cod_database_code               1572915
_shelx_shelxl_version_number     2019/1
_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   0.895
_shelx_estimated_absorpt_t_min   0.653
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.84856
 0.15144
2. Restrained distances
 O1A-N1A \\sim O1B-N1B
 with sigma of 0.02
 N1A-C5A \\sim N1B-C5B
 with sigma of 0.02
 N1A-C1A \\sim N1B-C1B
 with sigma of 0.02
 C5A-C4A \\sim C5B-C4B
 with sigma of 0.02
 C1A-C2A \\sim C1B-C2B
 with sigma of 0.02
 C4A-C3A \\sim C4B-C3B
 with sigma of 0.02
 C3A-C2A \\sim C3B-C2B
 with sigma of 0.02
 O1A-C5A \\sim O1B-C5B
 with sigma of 0.04
 O1A-C1A \\sim O1B-C1B
 with sigma of 0.04
 N1A-C4A \\sim N1B-C4B
 with sigma of 0.04
 N1A-C2A \\sim N1B-C2B
 with sigma of 0.04
 C5A-C1A \\sim C5B-C1B
 with sigma of 0.04
 C5A-C3A \\sim C5B-C3B
 with sigma of 0.04
 C1A-C3A \\sim C1B-C3B
 with sigma of 0.04
 C4A-C2A \\sim C4B-C2B
 with sigma of 0.04
 O2A-N2A \\sim O2B-N2B
 with sigma of 0.02
 N2A-C6A \\sim N2B-C6B
 with sigma of 0.02
 N2A-C10A \\sim N2B-C10B
 with sigma of 0.02
 C6A-C7A \\sim C6B-C7B
 with sigma of 0.02
 C10A-C9A \\sim C10B-C9B
 with sigma of 0.02
 C9A-C8A \\sim C9B-C8B
 with sigma of 0.02
 C7A-C8A \\sim C7B-C8B
 with sigma of 0.02
 O2A-C6A \\sim O2B-C6B
 with sigma of 0.04
 O2A-C10A \\sim O2B-C10B
 with sigma of 0.04
 N2A-C9A \\sim N2B-C9B
 with sigma of 0.04
 N2A-C7A \\sim N2B-C7B
 with sigma of 0.04
 C6A-C10A \\sim C6B-C10B
 with sigma of 0.04
 C6A-C8A \\sim C6B-C8B
 with sigma of 0.04
 C10A-C8A \\sim C10B-C8B
 with sigma of 0.04
 C9A-C7A \\sim C9B-C7B
 with sigma of 0.04
 Cl4A-Cl3A \\sim Cl3B-Cl4B
 with sigma of 0.02
3. Restrained planarity
 O1B, N1B, C5B, C1B, C2B, C3B, C4B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(Cl2A) = Uanis(Cl4B) = Uanis(Cl2B) = Uanis(Cl3A) = Uanis(Cl3B) =
Uanis(Cl4A) = Uanis(Cl1B) = Uanis(Cl1A)
Uanis(C1B) = Uanis(C5A) = Uanis(C4A) = Uanis(C5B) = Uanis(C4B) = Uanis(C3A) =
Uanis(C3B) = Uanis(C2A) = Uanis(C2B) = Uanis(C1A)
Uanis(N1A) = Uanis(N1B)
Uanis(O1A) = Uanis(O1B)
Uanis(C10B) = Uanis(C9B) = Uanis(C10A) = Uanis(C8B) = Uanis(C9A) = Uanis(C7B) =
Uanis(C8A) = Uanis(C7A) = Uanis(C6B) = Uanis(C6A)
Uanis(N2B) = Uanis(N2A)
Uanis(O2B) = Uanis(O2A)
5. Others
 Fixed Sof: Cl2A(0.95) Cl3A(0.95) Cl4A(0.95) Cl1A(0.95) O1A(0.95) O2A(0.95)
 N1A(0.95) N2A(0.95) C5A(0.95) H5A(0.95) C6A(0.95) H6A(0.95) C10A(0.95)
 H10A(0.95) C1A(0.95) H1A(0.95) C9A(0.95) H9A(0.95) C7A(0.95) H7A(0.95)
 C4A(0.95) H4A(0.95) C8A(0.95) H8A(0.95) C3A(0.95) H3A(0.95) C2A(0.95)
 H2A(0.95) Cl4B(0.05) Cl3B(0.05) Cl2B(0.05) Cl1B(0.05) O1B(0.05) C3B(0.05)
 H3B(0.05) C4B(0.05) H4B(0.05) C5B(0.05) H5B(0.05) N1B(0.05) C1B(0.05)
 H1B(0.05) C2B(0.05) H2B(0.05) C10B(0.05) H10B(0.05) O2B(0.05) N2B(0.05)
 C6B(0.05) H6B(0.05) C9B(0.05) H9B(0.05) C7B(0.05) H7B(0.05) C8B(0.05) H8B(0.05)
6.a Aromatic/amide H refined with riding coordinates:
 C5A(H5A), C6A(H6A), C10A(H10A), C1A(H1A), C9A(H9A), C7A(H7A), C4A(H4A),
 C8A(H8A), C3A(H3A), C2A(H2A), C3B(H3B), C4B(H4B), C5B(H5B), C1B(H1B), C2B(H2B),
  C10B(H10B), C6B(H6B), C9B(H9B), C7B(H7B), C8B(H8B)
6.b Fitted hexagon refined as free rotating group:
 C3B(C4B,C5B,N1B,C1B,C2B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Cl2A Cl 0.38805(15) 1.04845(13) 0.79125(13) 0.0202(4) Uani 0.95 1 d . . P A 1
Cl3A Cl 0.38522(14) 0.68924(13) 0.78519(12) 0.0202(4) Uani 0.95 1 d D . P B 1
Cl4A Cl 0.42370(15) 0.54674(13) 0.81995(12) 0.0202(4) Uani 0.95 1 d D . P B 1
Cl1A Cl 0.42781(14) 1.19072(13) 0.82599(12) 0.0202(4) Uani 0.95 1 d . . P A 1
O1A O 1.0128(4) 1.1324(3) 1.1299(4) 0.0217(12) Uani 0.95 1 d D . P C 1
O2A O 0.6542(4) 0.8676(3) 0.7644(3) 0.0225(12) Uani 0.95 1 d D . P D 1
N1A N 0.9070(5) 1.1301(4) 1.0917(4) 0.0167(13) Uani 0.95 1 d D . P C 1
N2A N 0.6794(5) 0.8704(4) 0.8533(4) 0.0162(13) Uani 0.95 1 d D . P D 1
C5A C 0.8537(6) 1.1305(5) 1.1451(5) 0.0226(8) Uani 0.95 1 d D . P C 1
H5A H 0.892266 1.133125 1.209738 0.027 Uiso 0.95 1 calc R U P C 1
C6A C 0.6000(7) 0.8715(6) 0.8815(5) 0.0232(9) Uani 0.95 1 d D . P D 1
H6A H 0.527656 0.869920 0.837738 0.028 Uiso 0.95 1 calc R U P D 1
C10A C 0.7831(7) 0.8718(6) 0.9146(5) 0.0232(9) Uani 0.95 1 d D . P D 1
H10A H 0.837917 0.870782 0.894074 0.028 Uiso 0.95 1 calc R U P D 1
C1A C 0.8547(6) 1.1284(5) 0.9994(5) 0.0226(8) Uani 0.95 1 d D . P C 1
H1A H 0.893296 1.129208 0.963000 0.027 Uiso 0.95 1 calc R U P C 1
C9A C 0.8089(7) 0.8749(5) 1.0069(6) 0.0232(9) Uani 0.95 1 d D . P D 1
H9A H 0.881713 0.876203 1.049728 0.028 Uiso 0.95 1 calc R U P D 1
C7A C 0.6244(7) 0.8749(5) 0.9740(5) 0.0232(9) Uani 0.95 1 d D . P D 1
H7A H 0.568948 0.876467 0.993713 0.028 Uiso 0.95 1 calc R U P D 1
C4A C 0.7441(6) 1.1273(5) 1.1064(5) 0.0226(8) Uani 0.95 1 d D . P C 1
H4A H 0.706959 1.126495 1.144072 0.027 Uiso 0.95 1 calc R U P C 1
C8A C 0.7305(7) 0.8760(5) 1.0377(5) 0.0232(9) Uani 0.95 1 d D . P D 1
H8A H 0.748438 0.877562 1.101341 0.028 Uiso 0.95 1 calc R U P D 1
C3A C 0.6878(6) 1.1251(5) 1.0114(5) 0.0226(8) Uani 0.95 1 d D . P C 1
H3A H 0.612092 1.123538 0.983565 0.027 Uiso 0.95 1 calc R U P C 1
C2A C 0.7443(6) 1.1254(5) 0.9584(5) 0.0226(8) Uani 0.95 1 d D . P C 1
H2A H 0.707101 1.123495 0.893642 0.027 Uiso 0.95 1 calc R U P C 1
Cl4B Cl 0.388(3) 0.573(2) 0.788(3) 0.0202(4) Uani 0.05 1 d D . P E 2
Cl3B Cl 0.422(3) 0.718(2) 0.819(2) 0.0202(4) Uani 0.05 1 d D . P E 2
Cl2B Cl 0.430(3) 1.071(3) 0.824(2) 0.0202(4) Uani 0.05 1 d . . P F 2
Cl1B Cl 0.387(3) 1.218(2) 0.788(2) 0.0202(4) Uani 0.05 1 d . . P F 2
O1B O 0.838(7) 1.110(5) 1.229(4) 0.0217(12) Uani 0.05 1 d D . P G 2
C3B C 0.790(9) 1.126(6) 0.961(4) 0.0226(8) Uani 0.05 1 d DG . P G 2
H3B H 0.779300 1.129833 0.898910 0.027 Uiso 0.05 1 calc R U P G 2
C4B C 0.703(7) 1.130(7) 0.982(4) 0.0226(8) Uani 0.05 1 d DG . P G 2
H4B H 0.633131 1.136811 0.935241 0.027 Uiso 0.05 1 calc R U P G 2
C5B C 0.719(5) 1.125(6) 1.073(5) 0.0226(8) Uani 0.05 1 d DG . P G 2
H5B H 0.659472 1.127525 1.087957 0.027 Uiso 0.05 1 calc R U P G 2
N1B N 0.821(5) 1.115(4) 1.142(4) 0.0167(13) Uani 0.05 1 d DG . P G 2
C1B C 0.908(5) 1.111(6) 1.121(5) 0.0226(8) Uani 0.05 1 d DG . P G 2
H1B H 0.978154 1.104284 1.168015 0.027 Uiso 0.05 1 calc R U P G 2
C2B C 0.892(8) 1.116(7) 1.030(6) 0.0226(8) Uani 0.05 1 d DG . P G 2
H2B H 0.951814 1.113570 1.015298 0.027 Uiso 0.05 1 calc R U P G 2
C10B C 0.650(6) 0.896(12) 0.851(5) 0.0232(9) Uani 0.05 1 d D . P H 2
H10B H 0.610236 0.912342 0.788000 0.028 Uiso 0.05 1 calc R U P H 2
O2B O 0.495(5) 0.895(6) 0.872(6) 0.0225(12) Uani 0.05 1 d D . P H 2
N2B N 0.601(5) 0.885(8) 0.907(4) 0.0162(13) Uani 0.05 1 d D . P H 2
C6B C 0.659(6) 0.887(11) 0.999(4) 0.0232(9) Uani 0.05 1 d D . P H 2
H6B H 0.623790 0.889421 1.038205 0.028 Uiso 0.05 1 calc R U P H 2
C9B C 0.759(6) 0.883(11) 0.885(7) 0.0232(9) Uani 0.05 1 d D . P H 2
H9B H 0.792221 0.879656 0.844431 0.028 Uiso 0.05 1 calc R U P H 2
C7B C 0.769(6) 0.884(10) 1.036(5) 0.0232(9) Uani 0.05 1 d D . P H 2
H7B H 0.810215 0.888224 1.099947 0.028 Uiso 0.05 1 calc R U P H 2
C8B C 0.820(5) 0.876(10) 0.978(7) 0.0232(9) Uani 0.05 1 d D . P H 2
H8B H 0.894590 0.865608 1.001969 0.028 Uiso 0.05 1 calc R U P H 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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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
O1A N1A C5A 119.9(6) . . ?
O1A N1A C1A 118.7(6) . . ?
C1A N1A C5A 121.4(6) . . ?
O2A N2A C6A 119.1(6) . . ?
O2A N2A C10A 120.0(7) . . ?
C10A N2A C6A 120.9(7) . . ?
N1A C5A H5A 119.8 . . ?
N1A C5A C4A 120.5(7) . . ?
C4A C5A H5A 119.8 . . ?
N2A C6A H6A 119.9 . . ?
N2A C6A C7A 120.1(7) . . ?
C7A C6A H6A 119.9 . . ?
N2A C10A H10A 120.1 . . ?
N2A C10A C9A 119.8(8) . . ?
C9A C10A H10A 120.1 . . ?
N1A C1A H1A 120.2 . . ?
N1A C1A C2A 119.5(7) . . ?
C2A C1A H1A 120.2 . . ?
C10A C9A H9A 119.6 . . ?
C8A C9A C10A 120.8(7) . . ?
C8A C9A H9A 119.6 . . ?
C6A C7A H7A 120.2 . . ?
C6A C7A C8A 119.6(8) . . ?
C8A C7A H7A 120.2 . . ?
C5A C4A H4A 120.3 . . ?
C5A C4A C3A 119.5(7) . . ?
C3A C4A H4A 120.3 . . ?
C9A C8A C7A 118.8(7) . . ?
C9A C8A H8A 120.6 . . ?
C7A C8A H8A 120.6 . . ?
C4A C3A H3A 120.6 . . ?
C2A C3A C4A 118.9(7) . . ?
C2A C3A H3A 120.6 . . ?
C1A C2A H2A 119.9 . . ?
C3A C2A C1A 120.3(7) . . ?
C3A C2A H2A 119.9 . . ?
C4B C3B H3B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B C3B 120.00(12) . . ?
C5B C4B H4B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C4B C5B N1B 120.00(7) . . ?
N1B C5B H5B 120.0 . . ?
O1B N1B C5B 121(2) . . ?
O1B N1B C1B 119(2) . . ?
C1B N1B C5B 120.0 . . ?
N1B C1B H1B 120.0 . . ?
C2B C1B N1B 120.00(7) . . ?
C2B C1B H1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C1B C2B C3B 120.00(9) . . ?
C1B C2B H2B 120.0 . . ?
N2B C10B H10B 120.2 . . ?
N2B C10B C9B 120(3) . . ?
C9B C10B H10B 120.2 . . ?
C10B N2B C6B 120(3) . . ?
O2B N2B C10B 119(3) . . ?
O2B N2B C6B 119(3) . . ?
N2B C6B H6B 120.1 . . ?
N2B C6B C7B 120(3) . . ?
C7B C6B H6B 120.1 . . ?
C10B C9B H9B 119.8 . . ?
C10B C9B C8B 120(3) . . ?
C8B C9B H9B 119.8 . . ?
C6B C7B H7B 120.1 . . ?
C6B C7B C8B 120(3) . . ?
C8B C7B H7B 120.1 . . ?
C9B C8B C7B 118(3) . . ?
C9B C8B H8B 120.8 . . ?
C7B C8B H8B 120.8 . . ?
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
Cl2A Cl1A 2.046(3) . ?
Cl3A Cl4A 2.047(3) . ?
O1A N1A 1.328(8) . ?
O2A N2A 1.327(8) . ?
N1A C5A 1.355(9) . ?
N1A C1A 1.353(9) . ?
N2A C6A 1.359(11) . ?
N2A C10A 1.355(11) . ?
C5A H5A 0.9500 . ?
C5A C4A 1.376(10) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.386(11) . ?
C10A H10A 0.9500 . ?
C10A C9A 1.378(12) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.385(10) . ?
C9A H9A 0.9500 . ?
C9A C8A 1.376(12) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.390(11) . ?
C4A H4A 0.9500 . ?
C4A C3A 1.395(9) . ?
C8A H8A 0.9500 . ?
C3A H3A 0.9500 . ?
C3A C2A 1.385(10) . ?
C2A H2A 0.9500 . ?
Cl4B Cl3B 2.059(19) . ?
Cl2B Cl1B 2.12(5) . ?
O1B N1B 1.320(19) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.3900(10) . ?
C3B C2B 1.3900(15) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.3900 . ?
C5B H5B 0.9500 . ?
C5B N1B 1.3900 . ?
N1B C1B 1.3900(11) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.3900 . ?
C2B H2B 0.9500 . ?
C10B H10B 0.9500 . ?
C10B N2B 1.36(2) . ?
C10B C9B 1.38(2) . ?
O2B N2B 1.33(2) . ?
N2B C6B 1.36(2) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.39(2) . ?
C9B H9B 0.9500 . ?
C9B C8B 1.38(2) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.39(2) . ?
C8B H8B 0.9500 . ?
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
O1A N1A C5A C4A -179.4(6) . . . . ?
O1A N1A C1A C2A 179.6(6) . . . . ?
O2A N2A C6A C7A -179.7(6) . . . . ?
O2A N2A C10A C9A 179.9(6) . . . . ?
N1A C5A C4A C3A -1.1(11) . . . . ?
N1A C1A C2A C3A 0.6(10) . . . . ?
N2A C6A C7A C8A -0.7(11) . . . . ?
N2A C10A C9A C8A 0.3(11) . . . . ?
C5A N1A C1A C2A -1.1(10) . . . . ?
C5A C4A C3A C2A 0.6(10) . . . . ?
C6A N2A C10A C9A -0.2(10) . . . . ?
C6A C7A C8A C9A 0.8(11) . . . . ?
C10A N2A C6A C7A 0.5(10) . . . . ?
C10A C9A C8A C7A -0.5(12) . . . . ?
C1A N1A C5A C4A 1.3(10) . . . . ?
C4A C3A C2A C1A -0.4(10) . . . . ?
O1B N1B C1B C2B 179.9(10) . . . . ?
C3B C4B C5B N1B 0.0 . . . . ?
C4B C3B C2B C1B 0.0 . . . . ?
C4B C5B N1B O1B -179.9(10) . . . . ?
C4B C5B N1B C1B 0.0 . . . . ?
C5B N1B C1B C2B 0.0 . . . . ?
N1B C1B C2B C3B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C10B N2B C6B C7B -10(19) . . . . ?
C10B C9B C8B C7B -2(21) . . . . ?
O2B N2B C6B C7B -175(12) . . . . ?
N2B C10B C9B C8B -11(23) . . . . ?
N2B C6B C7B C8B -3(20) . . . . ?
C6B C7B C8B C9B 8(20) . . . . ?
C9B C10B N2B O2B -178(13) . . . . ?
C9B C10B N2B C6B 17(20) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.84856
2 0.15144
