#------------------------------------------------------------------------------
#$Date: 2020-03-05 02:12:41 +0200 (Thu, 05 Mar 2020) $
#$Revision: 248961 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/33/7703354.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_7703354
loop_
_publ_author_name
'Peewasan, Krisana'
'Merkel, Marcel P.'
'Fuhr, Olaf'
'Powell, Annie K.'
_publ_section_title
;
 A designed and potentially decadentate ligand for use in lanthanide(iii)
 catalysed biomass transformations: targeting diastereoselective
 trans-4,5-diaminocyclopentenone derivatives.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2331
_journal_page_last               2336
_journal_paper_doi               10.1039/d0dt00183j
_journal_volume                  49
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C34 H34 Br2 N12 O8 Sm, N O3, 3(C2 H3 N)'
_chemical_formula_sum            'C40 H43 Br2 N16 O11 Sm'
_chemical_formula_weight         1234.07
_space_group_crystal_system      hexagonal
_space_group_IT_number           178
_space_group_name_Hall           'P 61 2 (0 0 5)'
_space_group_name_H-M_alt        'P 61 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-10-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-21 deposited with the CCDC.	2020-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.00110(10)
_cell_length_b                   13.00110(10)
_cell_length_c                   46.6691(4)
_cell_measurement_reflns_used    193153
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      66.90
_cell_measurement_theta_min      2.47
_cell_volume                     6831.57(9)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'Eiger R 4M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0097
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            90987
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         66.413
_diffrn_reflns_theta_min         3.415
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           2.860
_diffrn_source_power             0.200
_diffrn_source_target            Ga
_diffrn_source_type              'Metaljet D2'
_diffrn_source_voltage           70
_exptl_absorpt_coefficient_mu    8.544
_exptl_absorpt_correction_T_max  0.1993
_exptl_absorpt_correction_T_min  0.0383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_description       block
_exptl_crystal_F_000             3690
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.023(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         6066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0451P)²+2.7612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0655
_reflns_Friedel_coverage         0.664
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                5918
_reflns_number_total             6066
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00183j2.cif
_cod_data_source_block           kp263
_cod_depositor_comments
'Adding full bibliography for 7703352--7703355.cif.'
_cod_original_cell_volume        6831.56(12)
_cod_original_sg_symbol_Hall     'P 61 2 (0 0 -1)'
_cod_database_code               7703354
_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   0.361
_shelx_estimated_absorpt_t_min   0.280
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.977(3)
 0.023(3)
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
3. Others
 Fixed Sof: N9(0.5) C20(0.5) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5)
4.a Ternary CH refined with riding coordinates:
 N1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B)
4.c Aromatic/amide H refined with riding coordinates:
 N3(H3), N5(H5), C7(H7), C9(H9), C10(H10), C14(H14), C15(H15), C16(H16),
 C17(H17)
4.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/6'
'-y, x-y, z+1/3'
'-x, -y, z+1/2'
'-x+y, -x, z+2/3'
'y, -x+y, z+5/6'
'x-y, -y, -z'
'-x, -x+y, -z+2/3'
'y, x, -z+1/3'
'-y, -x, -z+5/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/6'
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
Sm1 Sm 0.76030(2) 0.38015(2) 0.083333 0.02467(6) Uani 1 2 d S T P . .
Br1 Br 1.04720(4) 0.16242(4) -0.03153(2) 0.03857(10) Uani 1 1 d . . . . .
O1 O 0.9336(2) 0.3876(2) 0.06705(5) 0.0296(4) Uani 1 1 d . . . . .
O2 O 0.7225(2) 0.3091(2) 0.03079(5) 0.0348(5) Uani 1 1 d . . . . .
O3 O 0.8241(2) 0.5001(2) 0.03614(5) 0.0351(5) Uani 1 1 d . . . . .
O4 O 0.7871(3) 0.4238(3) -0.00674(6) 0.0477(6) Uani 1 1 d . . . . .
N1 N 1.1085(3) 0.5972(3) 0.05204(7) 0.0354(6) Uani 1 1 d . . . . .
H1 H 1.035079 0.547290 0.063519 0.043 Uiso 1 1 calc R . . . .
N2 N 0.7453(2) 0.1622(2) 0.07764(6) 0.0274(5) Uani 1 1 d . . . . .
N3 N 0.6569(3) 0.0717(2) 0.09357(6) 0.0307(5) Uani 1 1 d . . . . .
H3 H 0.655289 0.004086 0.096581 0.037 Uiso 1 1 calc R . . . .
N4 N 0.5797(2) 0.1985(2) 0.10364(6) 0.0296(5) Uani 1 1 d . . . . .
N5 N 0.4730(3) 0.0080(3) 0.11721(7) 0.0370(6) Uani 1 1 d . . . . .
H5 H 0.453186 -0.066736 0.119819 0.044 Uiso 1 1 calc R . . . .
N6 N 0.7779(3) 0.4107(3) 0.01948(6) 0.0337(6) Uani 1 1 d . . . . .
C1 C 1.2088(3) 0.5959(4) 0.06743(9) 0.0422(8) Uani 1 1 d . . . . .
H1A H 1.284755 0.659517 0.059473 0.051 Uiso 1 1 calc R . . . .
H1B H 1.204967 0.519080 0.063664 0.051 Uiso 1 1 calc R . . . .
C2 C 1.1226(4) 0.7180(4) 0.05005(11) 0.0498(10) Uani 1 1 d . . . . .
H2A H 1.191864 0.768898 0.038176 0.075 Uiso 1 1 calc GR . . . .
H2B H 1.133773 0.752245 0.069282 0.075 Uiso 1 1 calc GR . . . .
H2C H 1.051235 0.712301 0.041367 0.075 Uiso 1 1 calc GR . . . .
C3 C 1.0886(3) 0.5403(3) 0.02297(8) 0.0354(7) Uani 1 1 d . . . . .
H3A H 1.164890 0.577590 0.012423 0.042 Uiso 1 1 calc R . . . .
H3B H 1.032619 0.556215 0.012098 0.042 Uiso 1 1 calc R . . . .
C4 C 1.0397(3) 0.4076(3) 0.02417(7) 0.0303(6) Uani 1 1 d . . . . .
C5 C 0.9580(3) 0.3369(3) 0.04555(7) 0.0281(6) Uani 1 1 d . . . . .
C6 C 0.9037(3) 0.2123(3) 0.04342(7) 0.0289(6) Uani 1 1 d . . . . .
C7 C 0.9334(3) 0.1606(3) 0.02092(7) 0.0312(6) Uani 1 1 d . . . . .
H7 H 0.899047 0.076748 0.019882 0.037 Uiso 1 1 calc R . . . .
C8 C 1.0132(3) 0.2326(3) 0.00022(7) 0.0321(6) Uani 1 1 d . . . . .
C9 C 1.0662(3) 0.3545(3) 0.00159(7) 0.0315(6) Uani 1 1 d . . . . .
H9 H 1.120802 0.402327 -0.012844 0.038 Uiso 1 1 calc R . . . .
C10 C 0.8101(3) 0.1319(3) 0.06285(7) 0.0298(6) Uani 1 1 d . . . . .
H10 H 0.795849 0.053083 0.064742 0.036 Uiso 1 1 calc R . . . .
C11 C 0.5724(3) 0.0933(3) 0.10428(7) 0.0287(6) Uani 1 1 d . . . . .
C12 C 0.4766(3) 0.1807(3) 0.11715(7) 0.0322(6) Uani 1 1 d . . . . .
C13 C 0.4085(3) 0.0619(3) 0.12556(8) 0.0357(7) Uani 1 1 d . . . . .
C14 C 0.3002(4) 0.0176(4) 0.13957(10) 0.0507(10) Uani 1 1 d . . . . .
H14 H 0.254661 -0.063450 0.145053 0.061 Uiso 1 1 calc R . . . .
C15 C 0.2624(4) 0.0979(5) 0.14510(11) 0.0556(11) Uani 1 1 d . . . . .
H15 H 0.189602 0.071538 0.155006 0.067 Uiso 1 1 calc R . . . .
C16 C 0.3275(4) 0.2159(4) 0.13663(10) 0.0501(10) Uani 1 1 d . . . . .
H16 H 0.296890 0.267557 0.140171 0.060 Uiso 1 1 calc R . . . .
C17 C 0.4366(4) 0.2597(4) 0.12304(8) 0.0413(8) Uani 1 1 d . . . . .
H17 H 0.482456 0.341146 0.117929 0.050 Uiso 1 1 calc R . . . .
O5 O 0.4799(5) -0.1920(4) 0.09536(15) 0.111(2) Uani 1 1 d . . . . .
O6 O 0.6443(5) -0.1779(2) 0.083333 0.097(2) Uani 1 2 d S T P . .
N7 N 0.5350(5) -0.2325(2) 0.083333 0.0540(13) Uani 1 2 d S T P . .
N8 N 0.5190(10) 0.0990(10) -0.0414(3) 0.172(5) Uani 1 1 d . . . . .
C18 C 0.5908(10) 0.1038(9) -0.0288(3) 0.120(4) Uani 1 1 d . . . . .
C19 C 0.6984(9) 0.1217(8) -0.0187(2) 0.112(3) Uani 1 1 d . . . . .
H19A H 0.725863 0.078721 -0.030857 0.168 Uiso 1 1 calc GR . . . .
H19B H 0.688827 0.092341 0.001015 0.168 Uiso 1 1 calc GR . . . .
H19C H 0.756993 0.206737 -0.019105 0.168 Uiso 1 1 calc GR . . . .
N9 N 1.0670(15) 0.1462(15) 0.0854(4) 0.110(4) Uiso 0.5 1 d . . . A -1
C20 C 1.0972(9) 0.0748(9) 0.0833(3) 0.065(3) Uiso 0.5 1 d . . . A -1
C21 C 1.1348(14) -0.0112(15) 0.0810(3) 0.086(4) Uiso 0.5 1 d . . . A -1
H21A H 1.103502 -0.056650 0.063250 0.128 Uiso 0.5 1 calc GR . . A -1
H21B H 1.104931 -0.065253 0.097441 0.128 Uiso 0.5 1 calc GR . . A -1
H21C H 1.221785 0.029378 0.080727 0.128 Uiso 0.5 1 calc GR . . 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 0.0148 0.0070 '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'
Br Br -0.9501 1.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -2.2059 10.7078 '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
O1 Sm1 O1 66.52(11) . 12
O1 Sm1 O2 73.29(8) 12 12
O1 Sm1 O2 124.31(8) . 12
O1 Sm1 O2 124.31(8) 12 .
O1 Sm1 O2 73.29(8) . .
O1 Sm1 O3 81.37(8) 12 .
O1 Sm1 O3 71.67(8) . .
O1 Sm1 O3 71.67(8) 12 12
O1 Sm1 O3 81.37(8) . 12
O1 Sm1 N2 65.25(8) 12 12
O1 Sm1 N2 65.26(8) . .
O1 Sm1 N2 121.40(8) 12 .
O1 Sm1 N2 121.40(8) . 12
O1 Sm1 N4 125.78(9) 12 12
O1 Sm1 N4 138.99(8) . 12
O1 Sm1 N4 138.99(8) 12 .
O1 Sm1 N4 125.79(9) . .
O1 Sm1 N6 70.29(8) . .
O1 Sm1 N6 103.10(8) 12 .
O2 Sm1 O2 160.99(11) . 12
O2 Sm1 O3 137.71(8) . 12
O2 Sm1 O3 49.61(8) . .
O2 Sm1 O3 137.71(8) 12 .
O2 Sm1 O3 49.61(8) 12 12
O2 Sm1 N2 110.04(8) 12 .
O2 Sm1 N2 68.72(8) . .
O2 Sm1 N2 110.05(8) . 12
O2 Sm1 N2 68.72(8) 12 12
O2 Sm1 N6 24.70(8) . .
O2 Sm1 N6 158.49(8) 12 .
O3 Sm1 O3 147.74(12) . 12
O3 Sm1 N2 112.01(8) . .
O3 Sm1 N2 112.01(8) 12 12
O3 Sm1 N2 70.07(8) 12 .
O3 Sm1 N2 70.07(8) . 12
O3 Sm1 N6 24.92(8) . .
O3 Sm1 N6 150.48(8) 12 .
N2 Sm1 N2 172.98(11) 12 .
N2 Sm1 N6 90.35(8) 12 .
N2 Sm1 N6 90.12(8) . .
N4 Sm1 O2 68.65(8) 12 .
N4 Sm1 O2 95.72(8) . .
N4 Sm1 O2 68.65(8) . 12
N4 Sm1 O2 95.72(8) 12 12
N4 Sm1 O3 72.35(9) 12 .
N4 Sm1 O3 72.36(9) . 12
N4 Sm1 O3 138.43(8) 12 12
N4 Sm1 O3 138.43(8) . .
N4 Sm1 N2 112.33(8) . 12
N4 Sm1 N2 61.44(8) . .
N4 Sm1 N2 61.44(8) 12 12
N4 Sm1 N2 112.33(8) 12 .
N4 Sm1 N4 73.57(12) 12 .
N4 Sm1 N6 117.91(9) . .
N4 Sm1 N6 68.77(8) 12 .
C5 O1 Sm1 133.88(19) . .
N6 O2 Sm1 96.63(18) . .
N6 O3 Sm1 96.17(18) . .
C1 N1 C3 111.4(3) . .
C2 N1 C1 113.2(3) . .
C2 N1 C3 111.2(3) . .
N3 N2 Sm1 115.18(18) . .
C10 N2 Sm1 130.0(2) . .
C10 N2 N3 114.8(3) . .
C11 N3 N2 115.9(3) . .
C11 N4 Sm1 121.7(2) . .
C11 N4 C12 104.6(3) . .
C12 N4 Sm1 133.6(2) . .
C11 N5 C13 106.3(3) . .
O2 N6 Sm1 58.67(16) . .
O2 N6 O3 117.6(3) . .
O3 N6 Sm1 58.91(15) . .
O4 N6 Sm1 179.0(2) . .
O4 N6 O2 121.6(3) . .
O4 N6 O3 120.8(3) . .
N1 C1 C1 114.1(3) . 12
N1 C3 C4 113.4(3) . .
C5 C4 C3 121.3(3) . .
C9 C4 C3 118.0(3) . .
C9 C4 C5 120.3(3) . .
O1 C5 C4 120.1(3) . .
O1 C5 C6 121.3(3) . .
C6 C5 C4 118.7(3) . .
C5 C6 C10 122.6(3) . .
C7 C6 C5 120.3(3) . .
C7 C6 C10 117.0(3) . .
C8 C7 C6 119.5(3) . .
C7 C8 Br1 119.6(3) . .
C9 C8 Br1 119.0(3) . .
C9 C8 C7 121.4(3) . .
C8 C9 C4 119.9(3) . .
N2 C10 C6 123.4(3) . .
N4 C11 N3 123.9(3) . .
N4 C11 N5 113.8(3) . .
N5 C11 N3 122.2(3) . .
N4 C12 C13 109.7(3) . .
C17 C12 N4 130.6(3) . .
C17 C12 C13 119.7(3) . .
N5 C13 C12 105.6(3) . .
C14 C13 N5 131.6(4) . .
C14 C13 C12 122.8(4) . .
C15 C14 C13 116.3(4) . .
C14 C15 C16 122.1(4) . .
C15 C16 C17 121.0(4) . .
C16 C17 C12 118.0(4) . .
O5 N7 O5 118.8(7) 12_545 .
O5 N7 O6 120.6(3) . .
O5 N7 O6 120.6(3) 12_545 .
N8 C18 C19 166.1(16) . .
N9 C20 C21 179.3(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O1 2.334(2) .
Sm1 O1 2.334(2) 12
Sm1 O2 2.580(2) 12
Sm1 O2 2.580(2) .
Sm1 O3 2.584(2) .
Sm1 O3 2.584(2) 12
Sm1 N2 2.754(3) .
Sm1 N2 2.754(3) 12
Sm1 N4 2.538(3) 12
Sm1 N4 2.538(3) .
Br1 C8 1.904(3) .
O1 C5 1.323(4) .
O2 N6 1.262(4) .
O3 N6 1.271(4) .
O4 N6 1.233(4) .
N1 C1 1.496(5) .
N1 C2 1.491(5) .
N1 C3 1.504(5) .
N2 N3 1.381(4) .
N2 C10 1.293(4) .
N3 C11 1.358(4) .
N4 C11 1.322(4) .
N4 C12 1.392(4) .
N5 C11 1.353(4) .
N5 C13 1.392(5) .
C1 C1 1.501(8) 12
C3 C4 1.513(5) .
C4 C5 1.411(4) .
C4 C9 1.394(5) .
C5 C6 1.410(4) .
C6 C7 1.402(4) .
C6 C10 1.457(4) .
C7 C8 1.384(5) .
C8 C9 1.378(5) .
C12 C13 1.398(5) .
C12 C17 1.392(5) .
C13 C14 1.389(5) .
C14 C15 1.383(7) .
C15 C16 1.388(7) .
C16 C17 1.389(6) .
O5 N7 1.217(5) .
O6 N7 1.231(7) .
N8 C18 1.077(12) .
C18 C19 1.382(13) .
N9 C20 1.179(19) .
C20 C21 1.43(2) .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.977(3)
2 0.023(3)
