#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:11:31 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290904 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/82/7248241.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_7248241
loop_
_publ_author_name
'Novikov, Anton P.'
'Volkov, Mikhail A.'
_publ_section_title
;
 The influence of the alkoxy substituent length on the crystal structures
 of Tc(v) complexes with pyrazine
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1747
_journal_page_last               1755
_journal_paper_doi               10.1039/D4CE00029C
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C18 H29 Cl2 N4 O2 Tc'
_chemical_formula_sum            'C18 H29 Cl2 N4 O2 Tc'
_chemical_formula_weight         502.35
_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   difmap
_audit_creation_date             2023-07-10
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-10-18 deposited with the CCDC.	2024-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                92.223(2)
_cell_angle_beta                 94.493(2)
_cell_angle_gamma                107.672(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8766(4)
_cell_length_b                   7.6359(5)
_cell_length_c                   21.6350(13)
_cell_measurement_reflns_used    5380
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.925
_cell_measurement_theta_min      2.840
_cell_volume                     1076.75(12)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_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_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Bruker KAPPA APEX II area-detector diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6253
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         4.123
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0537 before and 0.0447 after correction.
The Ratio of minimum to maximum transmission is 0.9091.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       plate
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         6253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0200P)²+0.4886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0654
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5094
_reflns_number_total             6253
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00029c2.cif
_cod_data_source_block           mv49_lt_0m_a
_cod_depositor_comments
'Adding full bibliography for 7248235--7248244.cif.'
_cod_original_cell_volume        1076.75(11)
_cod_database_code               7248241
_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.
;
_shelx_estimated_absorpt_t_max   0.972
_shelx_estimated_absorpt_t_min   0.835
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.90864
 0.09136
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Tc1 Tc 0.62275(3) 0.68776(3) 0.14068(2) 0.00830(5) Uani 1 1 d . . . . .
Cl2 Cl 0.48976(8) 0.89659(8) 0.08658(3) 0.01458(12) Uani 1 1 d . . . . .
Cl1 Cl 0.73937(8) 0.47145(7) 0.20316(3) 0.01346(11) Uani 1 1 d . . . . .
O1 O 0.4832(2) 0.7129(2) 0.20947(7) 0.0104(3) Uani 1 1 d . . . . .
O2 O 0.7692(2) 0.6471(2) 0.08702(7) 0.0118(3) Uani 1 1 d . . . . .
N3 N 0.3654(3) 0.4672(2) 0.10070(8) 0.0102(4) Uani 1 1 d . . . . .
N1 N 0.8770(3) 0.9144(2) 0.18114(8) 0.0100(4) Uani 1 1 d . . . . .
N4 N 0.0267(3) 0.1810(3) 0.04756(9) 0.0140(4) Uani 1 1 d . . . . .
N2 N 1.2054(3) 1.2088(3) 0.23543(9) 0.0152(4) Uani 1 1 d . . . . .
C6 C 0.2181(3) 0.1934(3) 0.03570(10) 0.0121(4) Uani 1 1 d . . . . .
C5 C 0.3871(3) 0.3342(3) 0.06188(11) 0.0121(4) Uani 1 1 d . . . . .
C16 C -0.4267(4) 0.7856(4) 0.54705(11) 0.0161(5) Uani 1 1 d . . . . .
C9 C 0.4459(3) 0.6703(3) 0.27186(10) 0.0121(4) Uani 1 1 d . . . . .
C10 C 0.2668(4) 0.7319(3) 0.29046(11) 0.0134(4) Uani 1 1 d . . . . .
C12 C 0.0309(4) 0.7453(4) 0.37398(11) 0.0159(5) Uani 1 1 d . . . . .
C13 C -0.0187(4) 0.7103(4) 0.44051(11) 0.0158(5) Uani 1 1 d . . . . .
C17 C -0.4695(4) 0.7386(4) 0.61286(12) 0.0216(5) Uani 1 1 d . . . . .
C15 C -0.2471(4) 0.7291(4) 0.52590(12) 0.0169(5) Uani 1 1 d . . . . .
C14 C -0.1988(4) 0.7698(4) 0.45941(11) 0.0181(5) Uani 1 1 d . . . . .
C11 C 0.2138(4) 0.6875(4) 0.35634(11) 0.0146(5) Uani 1 1 d . . . . .
C18 C -0.6460(4) 0.7931(4) 0.63675(14) 0.0240(6) Uani 1 1 d . . . . .
C1 C 0.8504(4) 1.0373(3) 0.22310(11) 0.0145(5) Uani 1 1 d . . . . .
C8 C 0.1727(3) 0.4571(3) 0.11294(11) 0.0125(4) Uani 1 1 d . . . . .
H8 H 0.155(4) 0.552(3) 0.1383(12) 0.015 Uiso 1 1 d . U . . .
C2 C 1.0132(4) 1.1811(3) 0.24999(11) 0.0163(5) Uani 1 1 d . . . . .
C4 C 1.0697(3) 0.9419(3) 0.16567(11) 0.0112(4) Uani 1 1 d . . . . .
H4 H 1.089(4) 0.860(3) 0.1372(12) 0.013 Uiso 1 1 d . U . . .
C3 C 1.2302(3) 1.0885(3) 0.19281(11) 0.0137(5) Uani 1 1 d . . . . .
H3 H 1.362(4) 1.107(3) 0.1829(12) 0.016 Uiso 1 1 d . U . . .
C7 C 0.0075(4) 0.3141(3) 0.08640(11) 0.0142(5) Uani 1 1 d . . . . .
H11A H 0.333(4) 0.744(4) 0.3834(12) 0.018(7) Uiso 1 1 d . . . . .
H17A H -0.355(5) 0.790(4) 0.6378(14) 0.035(9) Uiso 1 1 d . . . . .
H12A H 0.051(4) 0.874(4) 0.3671(12) 0.018(7) Uiso 1 1 d . . . . .
H5 H 0.523(4) 0.343(3) 0.0530(11) 0.012(6) Uiso 1 1 d . . . . .
H12B H -0.078(4) 0.681(4) 0.3477(13) 0.022(7) Uiso 1 1 d . . . . .
H2 H 0.987(4) 1.266(3) 0.2789(11) 0.012(6) Uiso 1 1 d . . . . .
H9A H 0.415(4) 0.538(3) 0.2732(11) 0.010(6) Uiso 1 1 d . . . . .
H14A H -0.325(4) 0.710(4) 0.4310(14) 0.030(8) Uiso 1 1 d . . . . .
H18A H -0.624(4) 0.930(4) 0.6376(14) 0.037(9) Uiso 1 1 d . . . . .
H18B H -0.665(4) 0.773(4) 0.6787(15) 0.035(9) Uiso 1 1 d . . . . .
H16A H -0.550(4) 0.730(4) 0.5194(13) 0.023(7) Uiso 1 1 d . . . . .
H18C H -0.775(5) 0.731(4) 0.6126(15) 0.044(10) Uiso 1 1 d . . . . .
H6 H 0.237(4) 0.102(4) 0.0094(12) 0.022(7) Uiso 1 1 d . . . . .
H16B H -0.408(4) 0.910(4) 0.5415(13) 0.029(8) Uiso 1 1 d . . . . .
H9B H 0.571(4) 0.739(4) 0.2998(13) 0.023(7) Uiso 1 1 d . . . . .
H10A H 0.294(4) 0.863(4) 0.2867(12) 0.015(6) Uiso 1 1 d . . . . .
H11B H 0.188(4) 0.560(4) 0.3623(12) 0.017(7) Uiso 1 1 d . . . . .
H14B H -0.176(4) 0.906(4) 0.4534(13) 0.029(8) Uiso 1 1 d . . . . .
H1 H 0.720(4) 1.022(3) 0.2339(12) 0.015(6) Uiso 1 1 d . . . . .
H17B H -0.489(4) 0.616(4) 0.6172(14) 0.033(8) Uiso 1 1 d . . . . .
H13A H 0.095(4) 0.769(4) 0.4655(13) 0.025(8) Uiso 1 1 d . . . . .
H15A H -0.128(5) 0.791(4) 0.5557(15) 0.042(9) Uiso 1 1 d . . . . .
H7 H -0.117(4) 0.300(3) 0.0950(12) 0.018(7) Uiso 1 1 d . . . . .
H13B H -0.046(4) 0.578(4) 0.4486(12) 0.022(7) Uiso 1 1 d . . . . .
H10B H 0.153(4) 0.678(4) 0.2637(13) 0.020(7) Uiso 1 1 d . . . . .
H15B H -0.270(4) 0.601(4) 0.5292(13) 0.031(8) Uiso 1 1 d . . . . .
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'
Tc Tc -1.4390 0.7593 '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 Tc1 Cl1 175.11(2) . . ?
O1 Tc1 Cl2 91.36(5) . . ?
O1 Tc1 Cl1 83.85(5) . . ?
O1 Tc1 N3 90.79(7) . . ?
O1 Tc1 N1 88.36(7) . . ?
O2 Tc1 Cl2 98.18(5) . . ?
O2 Tc1 Cl1 86.65(5) . . ?
O2 Tc1 O1 170.25(7) . . ?
O2 Tc1 N3 91.38(7) . . ?
O2 Tc1 N1 89.66(7) . . ?
N3 Tc1 Cl2 89.01(5) . . ?
N3 Tc1 Cl1 90.11(5) . . ?
N3 Tc1 N1 178.53(7) . . ?
N1 Tc1 Cl2 89.81(5) . . ?
N1 Tc1 Cl1 91.00(5) . . ?
C9 O1 Tc1 147.84(13) . . ?
C5 N3 Tc1 121.74(14) . . ?
C5 N3 C8 117.19(19) . . ?
C8 N3 Tc1 121.07(15) . . ?
C1 N1 Tc1 121.12(15) . . ?
C1 N1 C4 116.5(2) . . ?
C4 N1 Tc1 122.33(15) . . ?
C6 N4 C7 115.8(2) . . ?
C3 N2 C2 115.8(2) . . ?
N4 C6 C5 122.6(2) . . ?
N4 C6 H6 118.0(16) . . ?
C5 C6 H6 119.4(16) . . ?
N3 C5 C6 120.9(2) . . ?
N3 C5 H5 116.7(15) . . ?
C6 C5 H5 122.3(15) . . ?
C17 C16 C15 112.9(2) . . ?
C17 C16 H16A 109.3(16) . . ?
C17 C16 H16B 111.7(17) . . ?
C15 C16 H16A 111.4(15) . . ?
C15 C16 H16B 110.8(17) . . ?
H16A C16 H16B 100(2) . . ?
O1 C9 C10 109.95(18) . . ?
O1 C9 H9A 106.7(14) . . ?
O1 C9 H9B 108.5(16) . . ?
C10 C9 H9A 110.9(14) . . ?
C10 C9 H9B 108.7(15) . . ?
H9A C9 H9B 112(2) . . ?
C9 C10 C11 113.29(19) . . ?
C9 C10 H10A 110.9(14) . . ?
C9 C10 H10B 110.4(16) . . ?
C11 C10 H10A 108.7(15) . . ?
C11 C10 H10B 108.5(17) . . ?
H10A C10 H10B 105(2) . . ?
C13 C12 C11 113.8(2) . . ?
C13 C12 H12A 109.4(15) . . ?
C13 C12 H12B 109.2(18) . . ?
C11 C12 H12A 110.8(15) . . ?
C11 C12 H12B 107.4(16) . . ?
H12A C12 H12B 106(2) . . ?
C12 C13 C14 114.7(2) . . ?
C12 C13 H13A 107.3(18) . . ?
C12 C13 H13B 111.3(15) . . ?
C14 C13 H13A 110.2(17) . . ?
C14 C13 H13B 108.4(15) . . ?
H13A C13 H13B 105(2) . . ?
C16 C17 C18 115.3(2) . . ?
C16 C17 H17A 108(2) . . ?
C16 C17 H17B 110.4(19) . . ?
C18 C17 H17A 110.0(19) . . ?
C18 C17 H17B 110.0(18) . . ?
H17A C17 H17B 102(3) . . ?
C16 C15 C14 115.3(2) . . ?
C16 C15 H15A 106.7(18) . . ?
C16 C15 H15B 110.7(17) . . ?
C14 C15 H15A 111.0(19) . . ?
C14 C15 H15B 107.0(18) . . ?
H15A C15 H15B 106(2) . . ?
C13 C14 C15 113.3(2) . . ?
C13 C14 H14A 111.1(16) . . ?
C13 C14 H14B 111.3(15) . . ?
C15 C14 H14A 108.4(17) . . ?
C15 C14 H14B 109.7(16) . . ?
H14A C14 H14B 102(2) . . ?
C10 C11 H11A 107.3(16) . . ?
C10 C11 H11B 111.5(15) . . ?
C12 C11 C10 112.91(19) . . ?
C12 C11 H11A 112.3(15) . . ?
C12 C11 H11B 109.2(15) . . ?
H11A C11 H11B 103(2) . . ?
C17 C18 H18A 113.2(17) . . ?
C17 C18 H18B 115.1(18) . . ?
C17 C18 H18C 112.3(19) . . ?
H18A C18 H18B 100(2) . . ?
H18A C18 H18C 108(3) . . ?
H18B C18 H18C 107(3) . . ?
N1 C1 C2 121.4(2) . . ?
N1 C1 H1 117.8(16) . . ?
C2 C1 H1 120.8(16) . . ?
N3 C8 H8 118.1(15) . . ?
N3 C8 C7 120.4(2) . . ?
C7 C8 H8 121.4(15) . . ?
N2 C2 C1 122.5(2) . . ?
N2 C2 H2 118.8(15) . . ?
C1 C2 H2 118.6(15) . . ?
N1 C4 H4 117.0(16) . . ?
N1 C4 C3 120.9(2) . . ?
C3 C4 H4 122.1(16) . . ?
N2 C3 C4 122.8(2) . . ?
N2 C3 H3 115.9(16) . . ?
C4 C3 H3 121.3(16) . . ?
N4 C7 C8 123.1(2) . . ?
N4 C7 H7 114.3(17) . . ?
C8 C7 H7 122.5(17) . . ?
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
Tc1 Cl2 2.3689(6) . ?
Tc1 Cl1 2.4508(6) . ?
Tc1 O1 1.8673(14) . ?
Tc1 O2 1.6743(14) . ?
Tc1 N3 2.1340(19) . ?
Tc1 N1 2.1501(19) . ?
O1 C9 1.425(3) . ?
N3 C5 1.344(3) . ?
N3 C8 1.351(3) . ?
N1 C1 1.343(3) . ?
N1 C4 1.348(3) . ?
N4 C6 1.336(3) . ?
N4 C7 1.337(3) . ?
N2 C2 1.339(3) . ?
N2 C3 1.333(3) . ?
C6 C5 1.385(3) . ?
C6 H6 0.93(3) . ?
C5 H5 0.95(2) . ?
C16 C17 1.511(3) . ?
C16 C15 1.523(3) . ?
C16 H16A 0.97(3) . ?
C16 H16B 0.93(3) . ?
C9 C10 1.521(3) . ?
C9 H9A 0.97(2) . ?
C9 H9B 1.00(3) . ?
C10 C11 1.524(3) . ?
C10 H10A 0.97(3) . ?
C10 H10B 0.91(3) . ?
C12 C13 1.520(3) . ?
C12 C11 1.523(3) . ?
C12 H12A 0.97(3) . ?
C12 H12B 0.90(3) . ?
C13 C14 1.522(3) . ?
C13 H13A 0.90(3) . ?
C13 H13B 1.00(3) . ?
C17 C18 1.517(3) . ?
C17 H17A 0.89(3) . ?
C17 H17B 0.91(3) . ?
C15 C14 1.524(3) . ?
C15 H15A 0.98(3) . ?
C15 H15B 0.95(3) . ?
C14 H14A 1.00(3) . ?
C14 H14B 1.02(3) . ?
C11 H11A 0.95(3) . ?
C11 H11B 0.95(3) . ?
C18 H18A 1.01(3) . ?
C18 H18B 0.94(3) . ?
C18 H18C 0.97(3) . ?
C1 C2 1.378(3) . ?
C1 H1 0.92(2) . ?
C8 H8 0.94(2) . ?
C8 C7 1.382(3) . ?
C2 H2 0.95(2) . ?
C4 H4 0.91(2) . ?
C4 C3 1.383(3) . ?
C3 H3 0.92(3) . ?
C7 H7 0.87(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C9 H9A N2 0.97(2) 2.55(2) 3.438(3) 151.6(19) 1_445 yes
C6 H6 N4 0.93(3) 2.56(3) 3.233(3) 130(2) 2 yes
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
Tc1 O1 C9 C10 -170.83(19) . . . . ?
Tc1 N3 C5 C6 -179.12(16) . . . . ?
Tc1 N3 C8 C7 179.60(17) . . . . ?
Tc1 N1 C1 C2 178.87(18) . . . . ?
Tc1 N1 C4 C3 -179.63(16) . . . . ?
Cl2 Tc1 O1 C9 -174.2(3) . . . . ?
Cl1 Tc1 O1 C9 6.7(3) . . . . ?
O1 C9 C10 C11 178.8(2) . . . . ?
N3 Tc1 O1 C9 96.7(3) . . . . ?
N3 C8 C7 N4 -0.6(4) . . . . ?
N1 Tc1 O1 C9 -84.5(3) . . . . ?
N1 C1 C2 N2 1.2(4) . . . . ?
N1 C4 C3 N2 0.4(3) . . . . ?
N4 C6 C5 N3 -0.4(3) . . . . ?
C6 N4 C7 C8 0.3(3) . . . . ?
C5 N3 C8 C7 0.4(3) . . . . ?
C16 C15 C14 C13 -179.8(2) . . . . ?
C9 C10 C11 C12 -178.6(2) . . . . ?
C12 C13 C14 C15 178.8(2) . . . . ?
C13 C12 C11 C10 -177.4(2) . . . . ?
C17 C16 C15 C14 178.9(2) . . . . ?
C15 C16 C17 C18 179.5(2) . . . . ?
C11 C12 C13 C14 179.1(2) . . . . ?
C1 N1 C4 C3 0.9(3) . . . . ?
C8 N3 C5 C6 0.1(3) . . . . ?
C2 N2 C3 C4 -1.0(3) . . . . ?
C4 N1 C1 C2 -1.7(3) . . . . ?
C3 N2 C2 C1 0.2(3) . . . . ?
C7 N4 C6 C5 0.2(3) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.90864
2 0.09136
