#------------------------------------------------------------------------------
#$Date: 2022-11-23 04:23:10 +0200 (Wed, 23 Nov 2022) $
#$Revision: 279486 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/58/7245893.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_7245893
loop_
_publ_author_name
'Ding, Lujia'
'Ge, Ruirong'
'Wang, Pengcheng'
'Li, Dongxue'
'Lin, Qiuhan'
'Lu, Ming'
'Xu, Yuangang'
_publ_section_title
;
 A series of N-trinitromethyl-substituted polynitro-pyrazoles:
 high-energy-density materials with positive oxygen balances
;
_journal_issue                   51
_journal_name_full               'RSC Advances'
_journal_page_first              33304
_journal_page_last               33312
_journal_paper_doi               10.1039/D2RA06149J
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C4 H2 N8 O10'
_chemical_formula_sum            'C4 H2 N8 O10'
_chemical_formula_weight         322.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-05-04
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-09-03 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.696(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.6313(15)
_cell_length_b                   9.2702(8)
_cell_length_c                   15.7637(14)
_cell_measurement_reflns_used    4207
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      23.66
_cell_measurement_theta_min      2.64
_cell_volume                     2258.0(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX3 V2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1049
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25214
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_min         1.991
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms DIAMOND'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1199 before and 0.0845 after correction.
The Ratio of minimum to maximum transmission is 0.8851.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0660
_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)+(0.0825P)²+3.0392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1947
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3391
_reflns_number_total             5126
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra06149j2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7245893
_shelx_shelxl_version_number     2019/2
_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   0.981
_shelx_estimated_absorpt_t_min   0.978
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9115(15)
 0.0885(15)
2. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
3.a X=CH2 refined with riding coordinates:
 N9(H9A,H9B), N8(H8A,H8B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
O20 O 0.73532(17) 0.1582(3) 0.24100(19) 0.0344(7) Uani 1 1 d . . . . .
O10 O 0.7421(2) 0.6145(3) 0.73330(18) 0.0384(7) Uani 1 1 d . . . . .
O9 O 0.7507(2) 0.3906(3) 0.69231(19) 0.0397(7) Uani 1 1 d . . . . .
N7 N 0.7620(2) 0.5225(3) 0.6836(2) 0.0281(7) Uani 1 1 d . . . . .
O2 O 0.9017(2) 0.7579(4) 0.39036(19) 0.0463(8) Uani 1 1 d . . . . .
O1 O 0.8759(2) 0.9203(3) 0.4844(2) 0.0469(8) Uani 1 1 d . . . . .
N3 N 0.8257(2) 0.4757(3) 0.55333(19) 0.0265(7) Uani 1 1 d . . . . .
O18 O 0.6395(2) -0.3233(3) 0.3955(2) 0.0453(8) Uani 1 1 d . . . . .
N10 N 0.6867(2) 0.0674(3) 0.2641(2) 0.0280(7) Uani 1 1 d . . . . .
O6 O 0.67627(19) 0.3490(4) 0.5106(2) 0.0437(8) Uani 1 1 d . . . . .
O12 O 0.39446(19) 0.3053(4) 0.4085(2) 0.0449(8) Uani 1 1 d . . . . .
N15 N 0.49449(19) 0.0961(4) 0.3622(2) 0.0268(7) Uani 1 1 d . . . . .
N11 N 0.6344(2) -0.1937(4) 0.3907(2) 0.0291(7) Uani 1 1 d . . . . .
O13 O 0.41067(19) -0.2022(4) 0.3230(2) 0.0488(8) Uani 1 1 d . . . . .
O19 O 0.6954(2) -0.0642(3) 0.2555(2) 0.0440(8) Uani 1 1 d . . . . .
O16 O 0.5145(2) -0.1128(4) 0.1844(2) 0.0504(9) Uani 1 1 d . . . . .
O14 O 0.4866(2) -0.1826(4) 0.4495(2) 0.0469(8) Uani 1 1 d . . . . .
N14 N 0.55675(18) 0.0221(3) 0.33035(19) 0.0259(7) Uani 1 1 d . . . . .
O7 O 0.8876(2) 0.1292(4) 0.6336(2) 0.0512(9) Uani 1 1 d . . . . .
O8 O 0.9252(2) 0.3430(4) 0.6764(2) 0.0501(8) Uani 1 1 d . . . . .
O4 O 0.8147(2) 0.2453(4) 0.40867(19) 0.0489(9) Uani 1 1 d . . . . .
N2 N 0.8564(2) 0.5500(4) 0.4906(2) 0.0283(7) Uani 1 1 d . . . . .
N6 N 0.8847(2) 0.2574(4) 0.6292(2) 0.0316(7) Uani 1 1 d . . . . .
N13 N 0.4754(2) -0.1780(4) 0.3725(2) 0.0315(7) Uani 1 1 d . . . . .
O15 O 0.5546(2) -0.3231(3) 0.2345(2) 0.0466(8) Uani 1 1 d . . . . .
N9 N 0.6301(2) 0.3790(3) 0.3015(2) 0.0308(7) Uani 1 1 d . . . . .
H9A H 0.677746 0.378384 0.278075 0.037 Uiso 1 1 calc R U . . .
H9B H 0.607318 0.461483 0.314371 0.037 Uiso 1 1 calc R U . . .
O3 O 0.94303(19) 0.2656(4) 0.4821(2) 0.0477(8) Uani 1 1 d . . . . .
O11 O 0.4829(2) 0.4670(4) 0.3723(3) 0.0577(10) Uani 1 1 d . . . . .
O5 O 0.7236(2) 0.1361(4) 0.5527(2) 0.0512(9) Uani 1 1 d . . . . .
O17 O 0.6826(2) -0.1086(4) 0.4304(2) 0.0552(9) Uani 1 1 d . . . . .
N16 N 0.4598(2) 0.3419(4) 0.3812(2) 0.0338(8) Uani 1 1 d . . . . .
N5 N 0.7324(2) 0.2622(4) 0.5386(2) 0.0325(7) Uani 1 1 d . . . . .
N8 N 0.8022(2) 0.8329(4) 0.6291(2) 0.0369(8) Uani 1 1 d . . . . .
H8A H 0.780179 0.831589 0.677318 0.044 Uiso 1 1 calc R U . . .
H8B H 0.815343 0.915631 0.606970 0.044 Uiso 1 1 calc R U . . .
N4 N 0.8652(2) 0.2729(4) 0.4715(2) 0.0320(8) Uani 1 1 d . . . . .
N12 N 0.5416(2) -0.1959(4) 0.2409(2) 0.0317(7) Uani 1 1 d . . . . .
N1 N 0.8783(2) 0.7961(4) 0.4576(2) 0.0368(8) Uani 1 1 d . . . . .
C6 C 0.5928(2) 0.2562(4) 0.3174(2) 0.0233(7) Uani 1 1 d . . . . .
C3 C 0.7993(2) 0.5697(4) 0.6139(2) 0.0276(8) Uani 1 1 d . . . . .
C5 C 0.6171(2) 0.1161(4) 0.3027(2) 0.0246(7) Uani 1 1 d . . . . .
C1 C 0.8501(2) 0.6860(4) 0.5121(2) 0.0286(8) Uani 1 1 d . . . . .
C4 C 0.8256(2) 0.3246(4) 0.5507(2) 0.0277(8) Uani 1 1 d . . . . .
C2 C 0.8154(2) 0.7104(4) 0.5900(2) 0.0273(8) Uani 1 1 d . . . . .
C7 C 0.5154(2) 0.2322(4) 0.3550(2) 0.0260(8) Uani 1 1 d . . . . .
C8 C 0.5547(2) -0.1294(4) 0.3322(2) 0.0262(8) Uani 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'
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
O10 N7 O9 123.8(3) . . ?
O10 N7 C3 117.5(3) . . ?
O9 N7 C3 118.7(3) . . ?
N2 N3 C3 110.8(3) . . ?
N2 N3 C4 119.1(3) . . ?
C3 N3 C4 130.1(3) . . ?
O20 N10 O19 124.1(3) . . ?
O20 N10 C5 117.7(3) . . ?
O19 N10 C5 118.1(3) . . ?
C7 N15 N14 104.7(3) . . ?
O18 N11 C8 117.3(3) . . ?
O17 N11 O18 126.3(4) . . ?
O17 N11 C8 116.2(3) . . ?
N15 N14 C5 111.0(3) . . ?
N15 N14 C8 118.7(3) . . ?
C5 N14 C8 130.2(3) . . ?
C1 N2 N3 104.6(3) . . ?
O7 N6 O8 127.7(4) . . ?
O7 N6 C4 117.3(3) . . ?
O8 N6 C4 115.0(3) . . ?
O13 N13 C8 115.8(3) . . ?
O14 N13 O13 129.1(3) . . ?
O14 N13 C8 115.0(3) . . ?
H9A N9 H9B 120.0 . . ?
C6 N9 H9A 120.0 . . ?
C6 N9 H9B 120.0 . . ?
O12 N16 O11 125.6(3) . . ?
O12 N16 C7 118.7(3) . . ?
O11 N16 C7 115.7(3) . . ?
O6 N5 C4 114.1(3) . . ?
O5 N5 O6 127.6(4) . . ?
O5 N5 C4 118.2(3) . . ?
H8A N8 H8B 120.0 . . ?
C2 N8 H8A 120.0 . . ?
C2 N8 H8B 120.0 . . ?
O4 N4 O3 129.0(3) . . ?
O4 N4 C4 116.0(3) . . ?
O3 N4 C4 115.1(3) . . ?
O16 N12 C8 114.4(3) . . ?
O15 N12 O16 127.6(4) . . ?
O15 N12 C8 117.8(3) . . ?
O2 N1 O1 126.7(4) . . ?
O2 N1 C1 117.9(4) . . ?
O1 N1 C1 115.4(3) . . ?
N9 C6 C5 129.6(3) . . ?
N9 C6 C7 129.2(3) . . ?
C5 C6 C7 101.1(3) . . ?
N7 C3 N3 123.0(3) . . ?
N7 C3 C2 128.7(3) . . ?
C2 C3 N3 108.3(3) . . ?
N10 C5 N14 122.7(3) . . ?
C6 C5 N10 128.9(3) . . ?
C6 C5 N14 108.4(3) . . ?
N2 C1 N1 118.9(3) . . ?
N2 C1 C2 115.1(3) . . ?
C2 C1 N1 125.9(4) . . ?
N3 C4 N6 112.2(3) . . ?
N3 C4 N5 111.9(3) . . ?
N3 C4 N4 109.5(3) . . ?
N5 C4 N6 112.4(3) . . ?
N4 C4 N6 104.8(3) . . ?
N4 C4 N5 105.5(3) . . ?
N8 C2 C3 129.0(3) . . ?
N8 C2 C1 129.9(4) . . ?
C3 C2 C1 101.1(3) . . ?
N15 C7 N16 119.0(3) . . ?
N15 C7 C6 114.8(3) . . ?
N16 C7 C6 126.1(3) . . ?
N14 C8 N11 112.1(3) . . ?
N14 C8 N13 108.8(3) . . ?
N14 C8 N12 112.3(3) . . ?
N13 C8 N11 105.4(3) . . ?
N13 C8 N12 105.4(3) . . ?
N12 C8 N11 112.3(3) . . ?
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
O20 N10 1.225(4) . ?
O10 N7 1.230(4) . ?
O9 N7 1.246(4) . ?
N7 C3 1.390(5) . ?
O2 N1 1.224(5) . ?
O1 N1 1.229(5) . ?
N3 N2 1.351(4) . ?
N3 C3 1.400(5) . ?
N3 C4 1.401(5) . ?
O18 N11 1.205(4) . ?
N10 O19 1.238(4) . ?
N10 C5 1.398(4) . ?
O6 N5 1.223(5) . ?
O12 N16 1.214(4) . ?
N15 N14 1.349(4) . ?
N15 C7 1.312(5) . ?
N11 O17 1.200(4) . ?
N11 C8 1.553(5) . ?
O13 N13 1.202(4) . ?
O16 N12 1.204(5) . ?
O14 N13 1.200(4) . ?
N14 C5 1.402(5) . ?
N14 C8 1.405(5) . ?
O7 N6 1.191(5) . ?
O8 N6 1.202(5) . ?
O4 N4 1.198(4) . ?
N2 C1 1.313(5) . ?
N6 C4 1.557(5) . ?
N13 C8 1.544(5) . ?
O15 N12 1.203(5) . ?
N9 H9A 0.8800 . ?
N9 H9B 0.8800 . ?
N9 C6 1.320(5) . ?
O3 N4 1.204(4) . ?
O11 N16 1.229(5) . ?
O5 N5 1.202(5) . ?
N16 C7 1.439(5) . ?
N5 C4 1.552(5) . ?
N8 H8A 0.8800 . ?
N8 H8B 0.8800 . ?
N8 C2 1.324(5) . ?
N4 C4 1.550(5) . ?
N12 C8 1.551(5) . ?
N1 C1 1.445(5) . ?
C6 C5 1.383(5) . ?
C6 C7 1.443(5) . ?
C3 C2 1.391(5) . ?
C1 C2 1.433(5) . ?
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
O20 N10 C5 N14 179.0(3) . . . . ?
O20 N10 C5 C6 1.7(6) . . . . ?
O10 N7 C3 N3 179.2(3) . . . . ?
O10 N7 C3 C2 -2.2(6) . . . . ?
O9 N7 C3 N3 -0.8(6) . . . . ?
O9 N7 C3 C2 177.8(4) . . . . ?
N7 C3 C2 N8 2.7(7) . . . . ?
N7 C3 C2 C1 -177.4(4) . . . . ?
O2 N1 C1 N2 4.8(5) . . . . ?
O2 N1 C1 C2 -175.8(4) . . . . ?
O1 N1 C1 N2 -175.4(4) . . . . ?
O1 N1 C1 C2 4.0(6) . . . . ?
N3 N2 C1 N1 179.8(3) . . . . ?
N3 N2 C1 C2 0.3(4) . . . . ?
N3 C3 C2 N8 -178.7(4) . . . . ?
N3 C3 C2 C1 1.3(4) . . . . ?
O18 N11 C8 N14 -178.8(3) . . . . ?
O18 N11 C8 N13 62.9(4) . . . . ?
O18 N11 C8 N12 -51.3(4) . . . . ?
O6 N5 C4 N3 18.9(4) . . . . ?
O6 N5 C4 N6 146.2(3) . . . . ?
O6 N5 C4 N4 -100.2(4) . . . . ?
O12 N16 C7 N15 -0.7(5) . . . . ?
O12 N16 C7 C6 176.7(4) . . . . ?
N15 N14 C5 N10 -177.7(3) . . . . ?
N15 N14 C5 C6 0.1(4) . . . . ?
N15 N14 C8 N11 -115.7(3) . . . . ?
N15 N14 C8 N13 0.5(5) . . . . ?
N15 N14 C8 N12 116.7(3) . . . . ?
O13 N13 C8 N11 -146.0(3) . . . . ?
O13 N13 C8 N14 93.6(4) . . . . ?
O13 N13 C8 N12 -27.0(4) . . . . ?
O19 N10 C5 N14 -1.0(6) . . . . ?
O19 N10 C5 C6 -178.3(4) . . . . ?
O16 N12 C8 N11 -144.8(3) . . . . ?
O16 N12 C8 N14 -17.3(4) . . . . ?
O16 N12 C8 N13 100.9(4) . . . . ?
O14 N13 C8 N11 35.8(4) . . . . ?
O14 N13 C8 N14 -84.6(4) . . . . ?
O14 N13 C8 N12 154.8(3) . . . . ?
N14 N15 C7 N16 178.0(3) . . . . ?
N14 N15 C7 C6 0.3(4) . . . . ?
O7 N6 C4 N3 178.6(3) . . . . ?
O7 N6 C4 N5 51.5(4) . . . . ?
O7 N6 C4 N4 -62.6(4) . . . . ?
O8 N6 C4 N3 -4.7(5) . . . . ?
O8 N6 C4 N5 -131.8(4) . . . . ?
O8 N6 C4 N4 114.1(4) . . . . ?
O4 N4 C4 N3 -96.0(4) . . . . ?
O4 N4 C4 N6 143.4(4) . . . . ?
O4 N4 C4 N5 24.5(5) . . . . ?
N2 N3 C3 N7 177.5(3) . . . . ?
N2 N3 C3 C2 -1.3(4) . . . . ?
N2 N3 C4 N6 117.1(3) . . . . ?
N2 N3 C4 N5 -115.5(3) . . . . ?
N2 N3 C4 N4 1.1(5) . . . . ?
N2 C1 C2 N8 178.9(4) . . . . ?
N2 C1 C2 C3 -1.0(4) . . . . ?
O15 N12 C8 N11 39.2(4) . . . . ?
O15 N12 C8 N14 166.6(3) . . . . ?
O15 N12 C8 N13 -75.1(4) . . . . ?
N9 C6 C5 N10 -2.3(7) . . . . ?
N9 C6 C5 N14 -179.9(4) . . . . ?
N9 C6 C7 N15 179.8(4) . . . . ?
N9 C6 C7 N16 2.2(6) . . . . ?
O3 N4 C4 N3 84.3(4) . . . . ?
O3 N4 C4 N6 -36.3(4) . . . . ?
O3 N4 C4 N5 -155.2(3) . . . . ?
O11 N16 C7 N15 -179.6(4) . . . . ?
O11 N16 C7 C6 -2.2(6) . . . . ?
O5 N5 C4 N3 -165.1(4) . . . . ?
O5 N5 C4 N6 -37.8(5) . . . . ?
O5 N5 C4 N4 75.9(4) . . . . ?
O17 N11 C8 N14 5.1(5) . . . . ?
O17 N11 C8 N13 -113.1(4) . . . . ?
O17 N11 C8 N12 132.7(4) . . . . ?
N1 C1 C2 N8 -0.5(7) . . . . ?
N1 C1 C2 C3 179.6(4) . . . . ?
C3 N3 N2 C1 0.6(4) . . . . ?
C3 N3 C4 N6 -61.7(5) . . . . ?
C3 N3 C4 N5 65.7(5) . . . . ?
C3 N3 C4 N4 -177.6(4) . . . . ?
C5 N14 C8 N11 61.5(5) . . . . ?
C5 N14 C8 N13 177.7(3) . . . . ?
C5 N14 C8 N12 -66.1(5) . . . . ?
C5 C6 C7 N15 -0.3(4) . . . . ?
C5 C6 C7 N16 -177.8(4) . . . . ?
C4 N3 N2 C1 -178.4(3) . . . . ?
C4 N3 C3 N7 -3.7(6) . . . . ?
C4 N3 C3 C2 177.5(4) . . . . ?
C7 N15 N14 C5 -0.2(4) . . . . ?
C7 N15 N14 C8 177.5(3) . . . . ?
C7 C6 C5 N10 177.7(4) . . . . ?
C7 C6 C5 N14 0.1(4) . . . . ?
C8 N14 C5 N10 5.0(6) . . . . ?
C8 N14 C5 C6 -177.3(4) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9115(15)
2 0.0885(15)
