#------------------------------------------------------------------------------
#$Date: 2023-08-01 02:00:09 +0300 (Tue, 01 Aug 2023) $
#$Revision: 285400 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/36/7713614.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_7713614
loop_
_publ_author_name
'Guo, Dianjun'
'Rajeshkumar, Thayalan'
'Zhu, Shan'
'Yuan, Qingbing'
'Hong, Dongjing'
'Zhou, Shuangliu'
'Zhu, Xiancui'
'Maron, Laurent'
'Wang, Shaowu'
_publ_section_title
;
 Aryl C--H bond functionalization with diphenyldiazomethane induced by
 rare-earth metal alkyl complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01714A
_journal_year                    2023
_chemical_formula_moiety         'C27 H23 N3 O'
_chemical_formula_sum            'C27 H23 N3 O'
_chemical_formula_weight         405.48
_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
_audit_creation_date             2022-05-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-08-13 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.741(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.63(2)
_cell_length_b                   5.784(8)
_cell_length_c                   25.69(4)
_cell_measurement_reflns_used    1805
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      24.642
_cell_measurement_theta_min      2.442
_cell_volume                     2102(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker SMART APEX II diffractrometer'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1020
_diffrn_reflns_av_unetI/netI     0.1416
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            8446
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.464
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1345 before and 0.0796 after correction.
The Ratio of minimum to maximum transmission is 0.7198.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.064(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.2289
_refine_ls_R_factor_gt           0.1432
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3662
_refine_ls_wR_factor_ref         0.4213
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1487
_reflns_number_total             3673
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01714a2.cif
_cod_data_source_block           8c
_cod_database_code               7713614
_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   0.990
_shelx_estimated_absorpt_t_min   0.985
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.83558
 0.16442
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C22(H22),
  C23(H23), C25(H25), C26(H26)
2.b Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7), C8(C9,C10,C11,C12,C13), C14(C15,C16,C17,C18,C19), C21(C22,
 C23,C24,C25,C26)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
;
_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
O1 O 0.5526(5) 0.8988(12) 0.4396(3) 0.098(2) Uani 1 1 d . . . . .
N1 N -0.0344(5) 0.4138(12) 0.3150(3) 0.076(2) Uani 1 1 d . . . . .
N2 N 0.0241(5) 0.5664(12) 0.3017(3) 0.077(2) Uani 1 1 d . . . . .
H2 H 0.081975 0.573209 0.320144 0.093 Uiso 1 1 calc R U . . .
N3 N 0.1892(5) 0.7942(12) 0.3145(3) 0.0706(19) Uani 1 1 d . . . . .
C1 C -0.0070(6) 0.3119(14) 0.3604(4) 0.068(2) Uani 1 1 d . . . . .
C2 C -0.0700(4) 0.1335(9) 0.3724(2) 0.069(2) Uani 1 1 d G . . . .
C3 C -0.1318(4) 0.0161(11) 0.33078(18) 0.080(3) Uani 1 1 d G . . . .
H3 H -0.134334 0.052975 0.295207 0.096 Uiso 1 1 calc R U . . .
C4 C -0.1898(4) -0.1564(11) 0.3423(2) 0.094(3) Uani 1 1 d G . . . .
H4 H -0.231198 -0.235013 0.314417 0.112 Uiso 1 1 calc R U . . .
C5 C -0.1861(4) -0.2116(10) 0.3955(3) 0.088(3) Uani 1 1 d G . . . .
H5 H -0.224889 -0.327006 0.403163 0.105 Uiso 1 1 calc R U . . .
C6 C -0.1242(5) -0.0941(11) 0.43712(19) 0.086(3) Uani 1 1 d G . . . .
H6 H -0.121715 -0.131013 0.472698 0.104 Uiso 1 1 calc R U . . .
C7 C -0.0662(4) 0.0784(11) 0.4256(2) 0.081(3) Uani 1 1 d G . . . .
H7 H -0.024850 0.156977 0.453488 0.097 Uiso 1 1 calc R U . . .
C8 C 0.0823(3) 0.3540(10) 0.4000(2) 0.069(2) Uani 1 1 d G . . . .
C9 C 0.0944(4) 0.5515(9) 0.4318(2) 0.077(2) Uani 1 1 d G . . . .
H9 H 0.047080 0.662993 0.426186 0.092 Uiso 1 1 calc R U . . .
C10 C 0.1772(5) 0.5825(9) 0.4721(2) 0.091(3) Uani 1 1 d G . . . .
H10 H 0.185328 0.714605 0.493371 0.109 Uiso 1 1 calc R U . . .
C11 C 0.2480(3) 0.4159(12) 0.4805(2) 0.086(3) Uani 1 1 d G . . . .
H11 H 0.303383 0.436567 0.507399 0.103 Uiso 1 1 calc R U . . .
C12 C 0.2359(4) 0.2184(10) 0.4486(2) 0.082(3) Uani 1 1 d G . . . .
H12 H 0.283191 0.106914 0.454243 0.099 Uiso 1 1 calc R U . . .
C13 C 0.1530(4) 0.1874(8) 0.4084(2) 0.080(3) Uani 1 1 d G . . . .
H13 H 0.144943 0.055298 0.387057 0.096 Uiso 1 1 calc R U . . .
C14 C -0.0071(4) 0.7118(9) 0.25908(19) 0.075(2) Uani 1 1 d G . . . .
C15 C -0.0998(4) 0.6891(9) 0.2284(2) 0.081(3) Uani 1 1 d G . . . .
H15 H -0.137285 0.569108 0.235368 0.097 Uiso 1 1 calc R U . . .
C16 C -0.1363(3) 0.8457(11) 0.1873(2) 0.085(3) Uani 1 1 d G . . . .
H16 H -0.198305 0.830440 0.166826 0.103 Uiso 1 1 calc R U . . .
C17 C -0.0802(4) 1.0250(10) 0.1770(2) 0.090(3) Uani 1 1 d G . . . .
H17 H -0.104678 1.129731 0.149475 0.108 Uiso 1 1 calc R U . . .
C18 C 0.0124(4) 1.0477(9) 0.2076(2) 0.085(3) Uani 1 1 d G . . . .
H18 H 0.049969 1.167693 0.200666 0.102 Uiso 1 1 calc R U . . .
C19 C 0.0490(3) 0.8911(10) 0.2487(2) 0.072(2) Uani 1 1 d G . . . .
C20 C 0.1459(6) 0.9228(16) 0.2763(3) 0.073(2) Uani 1 1 d . . . . .
H20 H 0.178934 1.043811 0.265665 0.088 Uiso 1 1 calc R U . . .
C21 C 0.2832(3) 0.8329(10) 0.3413(2) 0.067(2) Uani 1 1 d G . . . .
C22 C 0.3227(4) 0.6647(8) 0.3790(2) 0.083(3) Uani 1 1 d G . . . .
H22 H 0.288024 0.533502 0.382599 0.099 Uiso 1 1 calc R U . . .
C23 C 0.4139(4) 0.6926(9) 0.4113(2) 0.079(3) Uani 1 1 d G . . . .
H23 H 0.440239 0.580089 0.436560 0.094 Uiso 1 1 calc R U . . .
C24 C 0.4656(3) 0.8887(10) 0.4060(2) 0.081(3) Uani 1 1 d G . . . .
C25 C 0.4262(4) 1.0569(8) 0.3683(2) 0.080(3) Uani 1 1 d G . . . .
H25 H 0.460834 1.188131 0.364735 0.096 Uiso 1 1 calc R U . . .
C26 C 0.3350(4) 1.0290(9) 0.3360(2) 0.080(3) Uani 1 1 d G . . . .
H26 H 0.308619 1.141548 0.310774 0.096 Uiso 1 1 calc R U . . .
C27 C 0.6073(9) 1.097(2) 0.4385(5) 0.134(5) Uani 1 1 d . . . . .
H27A H 0.614837 1.119465 0.402818 0.202 Uiso 1 1 calc R U . . .
H27B H 0.668263 1.078168 0.463205 0.202 Uiso 1 1 calc R U . . .
H27C H 0.576273 1.229180 0.448829 0.202 Uiso 1 1 calc R U . . .
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
C24 O1 C27 118.4(7) . . ?
C1 N1 N2 117.8(7) . . ?
N1 N2 H2 119.7 . . ?
N1 N2 C14 120.6(7) . . ?
C14 N2 H2 119.7 . . ?
C20 N3 C21 121.7(7) . . ?
N1 C1 C2 116.6(7) . . ?
N1 C1 C8 125.2(7) . . ?
C8 C1 C2 118.1(7) . . ?
C3 C2 C1 120.1(5) . . ?
C3 C2 C7 120.0 . . ?
C7 C2 C1 119.8(5) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C9 C8 C1 120.3(5) . . ?
C9 C8 C13 120.0 . . ?
C13 C8 C1 119.5(5) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
N2 C14 C15 118.4(5) . . ?
N2 C14 C19 121.4(5) . . ?
C15 C14 C19 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C20 124.1(5) . . ?
C18 C19 C14 120.0 . . ?
C18 C19 C20 115.8(5) . . ?
N3 C20 C19 123.2(8) . . ?
N3 C20 H20 118.4 . . ?
C19 C20 H20 118.4 . . ?
C22 C21 N3 114.5(5) . . ?
C22 C21 C26 120.0 . . ?
C26 C21 N3 125.3(5) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
O1 C24 C23 115.0(5) . . ?
O1 C24 C25 125.0(5) . . ?
C25 C24 C23 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
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 C24 1.344(8) . ?
O1 C27 1.402(12) . ?
N1 N2 1.332(9) . ?
N1 C1 1.278(10) . ?
N2 H2 0.8600 . ?
N2 C14 1.364(8) . ?
N3 C20 1.266(10) . ?
N3 C21 1.391(8) . ?
C1 C2 1.468(9) . ?
C1 C8 1.456(10) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C7 1.3900 . ?
C7 H7 0.9300 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C13 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 C19 1.3900 . ?
C19 C20 1.426(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 H22 0.9300 . ?
C22 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C26 1.3900 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
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 C24 C25 C26 -179.4(7) . . . . ?
N1 N2 C14 C15 -3.1(9) . . . . ?
N1 N2 C14 C19 171.7(6) . . . . ?
N1 C1 C2 C3 26.0(9) . . . . ?
N1 C1 C2 C7 -155.5(6) . . . . ?
N1 C1 C8 C9 76.1(9) . . . . ?
N1 C1 C8 C13 -108.5(8) . . . . ?
N2 N1 C1 C2 -176.0(6) . . . . ?
N2 N1 C1 C8 2.0(12) . . . . ?
N2 C14 C15 C16 174.9(6) . . . . ?
N2 C14 C19 C18 -174.8(6) . . . . ?
N2 C14 C19 C20 8.1(7) . . . . ?
N3 C21 C22 C23 -175.1(5) . . . . ?
N3 C21 C26 C25 174.5(6) . . . . ?
C1 N1 N2 C14 -167.5(7) . . . . ?
C1 C2 C3 C4 178.5(6) . . . . ?
C1 C2 C7 C6 -178.5(6) . . . . ?
C1 C8 C9 C10 175.4(6) . . . . ?
C1 C8 C13 C12 -175.4(6) . . . . ?
C2 C1 C8 C9 -105.9(6) . . . . ?
C2 C1 C8 C13 69.5(7) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C8 C1 C2 C3 -152.1(5) . . . . ?
C8 C1 C2 C7 26.4(8) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C14 C19 C20 N3 -2.8(11) . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
C15 C14 C19 C20 -177.1(6) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C14 0.0 . . . . ?
C17 C18 C19 C20 177.3(6) . . . . ?
C18 C19 C20 N3 -180.0(7) . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
C20 N3 C21 C22 -174.6(6) . . . . ?
C20 N3 C21 C26 10.7(10) . . . . ?
C21 N3 C20 C19 -178.6(6) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C22 C23 C24 O1 179.5(6) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C27 O1 C24 C23 -176.7(8) . . . . ?
C27 O1 C24 C25 2.7(11) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.83558
2 0.16442
