#------------------------------------------------------------------------------
#$Date: 2020-09-04 04:54:53 +0300 (Fri, 04 Sep 2020) $
#$Revision: 255887 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/11/7241180.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_7241180
loop_
_publ_author_name
'Nunes Costa, Rogeria'
'Choquesillo-Lazarte, Duane'
'Cuffini, Silvia Lucia'
'Pidcock, Elna'
'Infantes, Lourdes'
_publ_section_title
;
 Invitation to Submit: The Cambridge Structural Database - A wealth of
 knowledge gained from a million structures Optimization and comparison of
 statistical tools for the prediction of multicomponent forms of a
 molecule: the antiretroviral Nevirapine as a case study
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00948B
_journal_year                    2020
_chemical_formula_moiety         'C15 H14 N4 O, 0.5(C7 H6 O4)'
_chemical_formula_sum            'C18.5 H17 N4 O3'
_chemical_formula_weight         343.36
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-06 deposited with the CCDC.	2020-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                95.619(2)
_cell_angle_beta                 92.881(2)
_cell_angle_gamma                99.035(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1010(3)
_cell_length_b                   9.4938(4)
_cell_length_c                   12.0005(5)
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    120.04
_cell_measurement_theta_max      66.70
_cell_measurement_theta_min      5.70
_cell_volume                     793.37(6)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.097
_diffrn_measured_fraction_theta_max 0.105
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 0.097
_diffrn_reflns_Laue_measured_fraction_max 0.105
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2503
_diffrn_reflns_point_group_measured_fraction_full 0.097
_diffrn_reflns_point_group_measured_fraction_max 0.105
_diffrn_reflns_theta_full        66.821
_diffrn_reflns_theta_max         66.821
_diffrn_reflns_theta_min         4.744
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  0.752818
_exptl_absorpt_correction_T_min  0.616168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 39114 reflections, Rint = 0.0741
 (23184 with I > 3sig(I), Rint = 0.0608)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         2503
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.0863
_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)+(0.1045P)²+1.1123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2049
_refine_ls_wR_factor_ref         0.2485
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1681
_reflns_number_total             2503
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00948b2.cif
_cod_data_source_block           gts
_cod_original_formula_sum        'C18.50 H17 N4 O3'
_cod_database_code               7241180
_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. Twinned data refinement
 Scales: 0.40(14)
 0.60(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 O2A-C7A
 1.23 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C2A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C5A)
\\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C1A) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 O1A, O2A, O3A, O4A, C1A, C2A, C3A, C4A, C5A, C6A, C7A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.01
6. Others
 Fixed Sof: O1A(0.5) H1A(0.5) O2A(0.5) O3A(0.5) H3A(0.5) O4A(0.5) H4A(0.5)
 C1A(0.5) C2A(0.5) C3A(0.5) H3AA(0.5) C4A(0.5) H4AA(0.5) C5A(0.5) C6A(0.5)
 H6A(0.5) C7A(0.5)
7.a Riding coordinates:
 O1A(H1A), O3A(H3A), O4A(H4A)
7.b Ternary CH refined with riding coordinates:
 C13(H13)
7.c Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B)
7.d Aromatic/amide H refined with riding coordinates:
 N1(H1), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C3A(H3AA), C4A(H4AA),
 C6A(H6A)
7.e Fitted hexagon refined as free rotating group:
 C1A(C2A,C3A,C4A,C5A,C6A)
7.f Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
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
O1 O 0.193(10) -0.038(7) 0.577(6) 0.04(2) Uani 1 1 d . . . . .
N1 N 0.158(12) 0.187(9) 0.548(7) 0.04(2) Uani 1 1 d . . . . .
H1 H 0.045714 0.151957 0.513118 0.043 Uiso 1 1 calc R . . . .
N2 N 0.325(12) 0.568(9) 0.650(8) 0.04(2) Uani 1 1 d . . . . .
N3 N 0.317(12) 0.363(9) 0.747(7) 0.04(2) Uani 1 1 d . . . . .
N4 N 0.602(13) 0.302(10) 0.821(7) 0.04(2) Uani 1 1 d . . . . .
C1 C 0.251(14) 0.094(11) 0.594(9) 0.04(2) Uani 1 1 d . . . . .
C2 C 0.430(15) 0.148(11) 0.666(9) 0.04(3) Uani 1 1 d . . . . .
C3 C 0.454(15) 0.268(12) 0.744(9) 0.04(3) Uani 1 1 d . . . . .
C4 C 0.286(14) 0.425(11) 0.647(9) 0.04(2) Uani 1 1 d . . . . .
C5 C 0.220(14) 0.338(11) 0.547(9) 0.03(2) Uani 1 1 d . . . . .
C6 C 0.203(14) 0.399(11) 0.447(9) 0.04(2) Uani 1 1 d . . . . .
C7 C 0.243(14) 0.548(11) 0.453(9) 0.04(3) Uani 1 1 d . . . . .
H7 H 0.230501 0.594329 0.387101 0.047 Uiso 1 1 calc R . . . .
C8 C 0.300(15) 0.627(12) 0.555(10) 0.04(3) Uani 1 1 d . . . . .
H8 H 0.323176 0.728679 0.557438 0.051 Uiso 1 1 calc R . . . .
C9 C 0.735(16) 0.218(13) 0.817(10) 0.05(3) Uani 1 1 d . . . . .
H9 H 0.838697 0.240009 0.872218 0.054 Uiso 1 1 calc R . . . .
C10 C 0.735(16) 0.101(13) 0.739(10) 0.05(3) Uani 1 1 d . . . . .
H10 H 0.838255 0.048680 0.736748 0.058 Uiso 1 1 calc R . . . .
C11 C 0.574(15) 0.063(12) 0.663(9) 0.04(3) Uani 1 1 d . . . . .
H11 H 0.563375 -0.019551 0.610747 0.050 Uiso 1 1 calc R . . . .
C12 C 0.146(16) 0.308(12) 0.337(9) 0.04(3) Uani 1 1 d . . . . .
H12A H 0.014488 0.257038 0.338646 0.066 Uiso 1 1 calc GR . . . .
H12B H 0.232277 0.237432 0.325379 0.066 Uiso 1 1 calc GR . . . .
H12C H 0.152582 0.368618 0.275616 0.066 Uiso 1 1 calc GR . . . .
C13 C 0.320(16) 0.456(13) 0.850(9) 0.05(3) Uani 1 1 d . . . . .
H13 H 0.437554 0.529601 0.869387 0.057 Uiso 1 1 calc R . . . .
C14 C 0.222(17) 0.392(15) 0.944(10) 0.06(3) Uani 1 1 d . . . . .
H14A H 0.278204 0.424967 1.021379 0.067 Uiso 1 1 calc R . . . .
H14B H 0.161996 0.290082 0.931744 0.067 Uiso 1 1 calc R . . . .
C15 C 0.135(16) 0.497(13) 0.881(9) 0.05(3) Uani 1 1 d . . . . .
H15A H 0.020489 0.459818 0.829790 0.057 Uiso 1 1 calc R . . . .
H15B H 0.136672 0.594674 0.919406 0.057 Uiso 1 1 calc R . . . .
O1A O 0.49(2) 0.768(15) 0.818(12) 0.04(4) Uani 0.5 1 d . U P A -1
H1A H 0.429842 0.699284 0.775276 0.067 Uiso 0.5 1 d R . P A -1
O2A O 0.21(2) 0.835(17) 0.828(14) 0.05(4) Uani 0.5 1 d D U P A -1
O3A O 0.15(2) 1.038(17) 0.969(13) 0.05(4) Uani 0.5 1 d . U P A -1
H3A H 0.136981 0.991736 0.904880 0.073 Uiso 0.5 1 d R . P A -1
O4A O 0.90(2) 1.080(19) 1.131(14) 0.06(4) Uani 0.5 1 d . U P A -1
H4A H 0.973770 1.066350 1.079613 0.088 Uiso 0.5 1 d R . P A -1
C1A C 0.46(2) 0.957(18) 0.955(13) 0.04(3) Uani 0.5 1 d . U P A -1
C2A C 0.342(17) 1.046(17) 1.005(13) 0.04(3) Uani 0.5 1 d G U P A -1
C3A C 0.414(19) 1.145(16) 1.096(12) 0.04(3) Uani 0.5 1 d G U P A -1
H3AA H 0.335175 1.206488 1.129833 0.049 Uiso 0.5 1 calc R . P A -1
C4A C 0.60(2) 1.155(18) 1.136(13) 0.04(4) Uani 0.5 1 d G U P A -1
H4AA H 0.652934 1.222440 1.198552 0.050 Uiso 0.5 1 calc R . P A -1
C5A C 0.719(17) 1.065(17) 1.086(13) 0.04(3) Uani 0.5 1 d G U P A -1
C6A C 0.65(2) 0.966(16) 0.995(13) 0.04(3) Uani 0.5 1 d G U P A -1
H6A H 0.725439 0.904756 0.961211 0.049 Uiso 0.5 1 calc R . P A -1
C7A C 0.37(3) 0.85(3) 0.86(2) 0.04(5) Uani 0.5 1 d D U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C1 N1 H1 116.3 . . ?
C1 N1 C5 127(8) . . ?
C5 N1 H1 116.3 . . ?
C8 N2 C4 119(9) . . ?
C3 N3 C13 116(9) . . ?
C4 N3 C3 116(8) . . ?
C4 N3 C13 116(9) . . ?
C9 N4 C3 117(10) . . ?
O1 C1 N1 121(9) . . ?
O1 C1 C2 120(9) . . ?
N1 C1 C2 119(9) . . ?
C3 C2 C1 124(10) . . ?
C3 C2 C11 118(10) . . ?
C11 C2 C1 118(10) . . ?
N4 C3 N3 116(10) . . ?
N4 C3 C2 123(10) . . ?
C2 C3 N3 120(9) . . ?
N2 C4 N3 118(9) . . ?
N2 C4 C5 121(10) . . ?
C5 C4 N3 120(9) . . ?
C4 C5 N1 121(9) . . ?
C6 C5 N1 119(9) . . ?
C6 C5 C4 120(9) . . ?
C5 C6 C12 121(9) . . ?
C7 C6 C5 117(10) . . ?
C7 C6 C12 122(10) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 120(10) . . ?
C8 C7 H7 120.1 . . ?
N2 C8 C7 123(10) . . ?
N2 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
N4 C9 H9 117.3 . . ?
N4 C9 C10 125(10) . . ?
C10 C9 H9 117.3 . . ?
C9 C10 H10 121.7 . . ?
C9 C10 C11 117(10) . . ?
C11 C10 H10 121.7 . . ?
C2 C11 H11 120.2 . . ?
C10 C11 C2 120(10) . . ?
C10 C11 H11 120.2 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 H13 117.0 . . ?
N3 C13 C14 116(10) . . ?
N3 C13 C15 117(9) . . ?
C14 C13 H13 117.0 . . ?
C15 C13 H13 117.0 . . ?
C15 C13 C14 60(8) . . ?
C13 C14 H14A 117.8 . . ?
C13 C14 H14B 117.8 . . ?
C13 C14 C15 60(8) . . ?
H14A C14 H14B 114.9 . . ?
C15 C14 H14A 117.8 . . ?
C15 C14 H14B 117.8 . . ?
C13 C15 C14 60(8) . . ?
C13 C15 H15A 117.8 . . ?
C13 C15 H15B 117.8 . . ?
C14 C15 H15A 117.8 . . ?
C14 C15 H15B 117.8 . . ?
H15A C15 H15B 114.9 . . ?
C7A O1A H1A 110.1 . . ?
C2A O3A H3A 107.3 . . ?
C5A O4A H4A 109.0 . . ?
C2A C1A C6A 120.00(11) . . ?
C2A C1A C7A 119(10) . . ?
C6A C1A C7A 121(10) . . ?
C1A C2A O3A 122(10) . . ?
C1A C2A C3A 120.00(14) . . ?
C3A C2A O3A 118(10) . . ?
C2A C3A H3AA 120.0 . . ?
C2A C3A C4A 120.00(9) . . ?
C4A C3A H3AA 120.0 . . ?
C3A C4A H4AA 120.0 . . ?
C5A C4A C3A 120.00(15) . . ?
C5A C4A H4AA 120.0 . . ?
O4A C5A C4A 116(10) . . ?
O4A C5A C6A 124(10) . . ?
C4A C5A C6A 120.00(16) . . ?
C1A C6A H6A 120.0 . . ?
C5A C6A C1A 120.00(7) . . ?
C5A C6A H6A 120.0 . . ?
O1A C7A C1A 115(10) . . ?
O2A C7A O1A 123(10) . . ?
O2A C7A C1A 122(10) . . ?
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
O1 C1 1.25(12) . ?
N1 H1 0.8800 . ?
N1 C1 1.33(13) . ?
N1 C5 1.43(13) . ?
N2 C4 1.34(13) . ?
N2 C8 1.34(14) . ?
N3 C3 1.42(13) . ?
N3 C4 1.41(13) . ?
N3 C13 1.44(13) . ?
N4 C3 1.34(14) . ?
N4 C9 1.33(14) . ?
C1 C2 1.49(15) . ?
C2 C3 1.39(15) . ?
C2 C11 1.40(14) . ?
C4 C5 1.40(15) . ?
C5 C6 1.39(14) . ?
C6 C7 1.39(14) . ?
C6 C12 1.51(15) . ?
C7 H7 0.9500 . ?
C7 C8 1.38(16) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.38(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.40(15) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.49(17) . ?
C13 C15 1.49(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.50(17) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
O1A H1A 0.8371 . ?
O1A C7A 1.3(3) . ?
O2A C7A 1.22(18) . ?
O3A H3A 0.8402 . ?
O3A C2A 1.37(18) . ?
O4A H4A 0.8455 . ?
O4A C5A 1.35(19) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900(19) . ?
C1A C7A 1.5(2) . ?
C2A C3A 1.3900(19) . ?
C3A H3AA 0.9500 . ?
C3A C4A 1.390(2) . ?
C4A H4AA 0.9500 . ?
C4A C5A 1.3900 . ?
C5A C6A 1.3900(17) . ?
C6A H6A 0.9500 . ?
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
O1A H1A N2 0.84 1.90 2.72(16) 164.9 . yes
O3A H3A O2A 0.84 1.82 2.5(2) 140.6 . 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
O1 C1 C2 C3 -139(11) . . . . ?
O1 C1 C2 C11 33(14) . . . . ?
N1 C1 C2 C3 42(15) . . . . ?
N1 C1 C2 C11 -146(10) . . . . ?
N1 C5 C6 C7 172(9) . . . . ?
N1 C5 C6 C12 -8(14) . . . . ?
N2 C4 C5 N1 -173(9) . . . . ?
N2 C4 C5 C6 3(15) . . . . ?
N3 C4 C5 N1 9(14) . . . . ?
N3 C4 C5 C6 -175(9) . . . . ?
N3 C13 C14 C15 -107(11) . . . . ?
N3 C13 C15 C14 107(12) . . . . ?
N4 C9 C10 C11 -4(17) . . . . ?
C1 N1 C5 C4 -50(15) . . . . ?
C1 N1 C5 C6 133(11) . . . . ?
C1 C2 C3 N3 -12(16) . . . . ?
C1 C2 C3 N4 168(10) . . . . ?
C1 C2 C11 C10 -172(10) . . . . ?
C3 N3 C4 N2 -118(10) . . . . ?
C3 N3 C4 C5 60(12) . . . . ?
C3 N3 C13 C14 -80(12) . . . . ?
C3 N3 C13 C15 -149(10) . . . . ?
C3 N4 C9 C10 1(16) . . . . ?
C3 C2 C11 C10 0(15) . . . . ?
C4 N2 C8 C7 -3(15) . . . . ?
C4 N3 C3 N4 122(10) . . . . ?
C4 N3 C3 C2 -58(13) . . . . ?
C4 N3 C13 C14 139(10) . . . . ?
C4 N3 C13 C15 71(13) . . . . ?
C4 C5 C6 C7 -4(14) . . . . ?
C4 C5 C6 C12 176(9) . . . . ?
C5 N1 C1 O1 -171(10) . . . . ?
C5 N1 C1 C2 8(16) . . . . ?
C5 C6 C7 C8 2(15) . . . . ?
C6 C7 C8 N2 2(16) . . . . ?
C8 N2 C4 N3 178(9) . . . . ?
C8 N2 C4 C5 0(14) . . . . ?
C9 N4 C3 N3 -177(9) . . . . ?
C9 N4 C3 C2 3(15) . . . . ?
C9 C10 C11 C2 4(16) . . . . ?
C11 C2 C3 N3 177(9) . . . . ?
C11 C2 C3 N4 -4(16) . . . . ?
C12 C6 C7 C8 -178(9) . . . . ?
C13 N3 C3 N4 -18(13) . . . . ?
C13 N3 C3 C2 162(10) . . . . ?
C13 N3 C4 N2 22(13) . . . . ?
C13 N3 C4 C5 -160(9) . . . . ?
O3A C2A C3A C4A 179(15) . . . . ?
O4A C5A C6A C1A 179(17) . . . . ?
C1A C2A C3A C4A 0.00(7) . . . . ?
C2A C1A C6A C5A 0.00(6) . . . . ?
C2A C1A C7A O1A -179(14) . . . . ?
C2A C1A C7A O2A -4(36) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A O4A -180(16) . . . . ?
C3A C4A C5A C6A 0.00(7) . . . . ?
C4A C5A C6A C1A 0.00(6) . . . . ?
C6A C1A C2A O3A -178(15) . . . . ?
C6A C1A C2A C3A 0.00(7) . . . . ?
C6A C1A C7A O1A 0(32) . . . . ?
C6A C1A C7A O2A 175(17) . . . . ?
C7A C1A C2A O3A 0(21) . . . . ?
C7A C1A C2A C3A 179(23) . . . . ?
C7A C1A C6A C5A -179(24) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.40(14)
2 0.60(14)
