#------------------------------------------------------------------------------
#$Date: 2026-03-13 23:56:24 +0100 (Fri 13 de Mar de 2026) $
#$Revision: 305082 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/56/7135628.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_7135628
loop_
_publ_author_name
'Chen, Shujie'
'Dong, Bao-Le'
'Li, You-Hong'
'Xu, Bo'
'Chen, Shu-Lian'
'Chen, Guoshu'
'Liu, Yun-Lin'
_publ_section_title
;
 Silver-Catalyzed Fragmentation of All-Carbon Quaternary Centers from sp 3
 to sp 2 Carbon via C-C Bond Cleavage
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D6CC00885B
_journal_year                    2026
_chemical_formula_moiety         'C17 H11 F3 N2'
_chemical_formula_sum            'C17 H11 F3 N2'
_chemical_formula_weight         300.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-11-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2021-11-10 deposited with the CCDC.	2026-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.012(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1862(4)
_cell_length_b                   22.9415(7)
_cell_length_c                   7.2169(2)
_cell_measurement_reflns_used    4382
_cell_measurement_temperature    288(11)
_cell_measurement_theta_max      73.7080
_cell_measurement_theta_min      3.8290
_cell_volume                     1399.90(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      288(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  73.00   1.00    1.00    --   40.73 -99.00  30.00   71
  2  ω     63.00 128.00   1.00    5.00    --  107.58 -30.00  30.00   65
  3  ω     97.00 136.00   1.00    5.00    --  107.58  30.00  30.00   39
  4  ω    137.00 172.00   1.00    5.00    --  107.58  30.00  30.00   35
  5  ω    112.00 163.00   1.00    5.00    --  107.58 125.00  30.00   51
  6  ω     39.00 103.00   1.00    5.00    --  107.58 -95.00-180.00   64
  7  ω    -75.00  32.00   1.00    1.00    --  -40.73  19.00 -90.00  107
  8  ω    -43.00  -6.00   1.00    1.00    --  -40.98 125.00  60.00   37
  9  ω   -105.00 -22.00   1.00    1.00    --  -40.98 -77.00 -60.00   83
 10  ω     32.00  80.00   1.00    1.00    --   40.98 -99.00 150.00   48
 11  ω     71.00 138.00   1.00    3.63    --  107.58 -77.00 -30.00   67
 12  ω     50.00 118.00   1.00    3.63    --  107.58-125.00 -30.00   68
 13  ω    118.00 177.00   1.00    3.63    --  107.58  77.00 -30.00   59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0835324000
_diffrn_orient_matrix_UB_12      0.0596018000
_diffrn_orient_matrix_UB_13      -0.0509675000
_diffrn_orient_matrix_UB_21      -0.1612730000
_diffrn_orient_matrix_UB_22      -0.0309477000
_diffrn_orient_matrix_UB_23      -0.0939766000
_diffrn_orient_matrix_UB_31      -0.0139800000
_diffrn_orient_matrix_UB_32      0.0005914000
_diffrn_orient_matrix_UB_33      0.2058840000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2829
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.820
_diffrn_reflns_theta_min         3.854
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         2829
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0769
_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)+(0.1000P)²+1.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2039
_refine_ls_wR_factor_ref         0.2058
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2535
_reflns_number_total             2829
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6cc00885b2.cif
_cod_data_source_block           1150-2
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7135628
_shelx_shelxl_version_number     2014/7
_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.
;
_reflns_odcompleteness_completeness 98.33
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.853(2)
 0.147(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 F002-C00J \\sim F0-C0AA
 with sigma of 0.02
 C006-C00J \\sim C006-C0AA
 with sigma of 0.02
 F00H-C00J \\sim F0AA-C0AA
 with sigma of 0.02
 F00I-C00J \\sim F00J-C0AA
 with sigma of 0.02
 F002-C006 \\sim F0-C006
 with sigma of 0.04
 F002-F00H \\sim F0-F0AA
 with sigma of 0.04
 F002-F00I \\sim F0-F00J
 with sigma of 0.04
 C006-F00H \\sim C006-F0AA
 with sigma of 0.04
 C006-F00I \\sim C006-F00J
 with sigma of 0.04
 F00H-F00I \\sim F0AA-F00J
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(F0) \\sim Ueq, Uanis(F002) \\sim Ueq, Uanis(F00J) \\sim Ueq, Uanis(F00I)
\\sim Ueq, Uanis(F0AA) \\sim Ueq, Uanis(F00H) \\sim Ueq, Uanis(C0AA) \\sim Ueq,
Uanis(C00J) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
5. Others
 Sof(F00J)=Sof(F0)=Sof(F0AA)=Sof(C0AA)=1-FVAR(1)
 Sof(F002)=Sof(F00H)=Sof(F00I)=Sof(C00J)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00C)
6.b Aromatic/amide H refined with riding coordinates:
 C003(H003), C005(H005), C007(H007), C00B(H00B), C00D(H00D), C00E(H00E),
 C00F(H00F), C00K(H00K), C00M(H00M)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.360
_oxdiff_exptl_absorpt_empirical_full_min 0.479
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
N001 N 0.8385(3) 0.71069(11) 0.5360(4) 0.0438(6) Uani 1 1 d . . . . .
F002 F 1.3392(4) 0.6952(3) 0.6943(8) 0.105(2) Uani 0.773(8) 1 d D U P A 1
C003 C 0.5456(4) 0.62875(14) 0.4489(5) 0.0488(7) Uani 1 1 d . . . . .
H003 H 0.5373 0.6628 0.5141 0.059 Uiso 1 1 calc R U . . .
C004 C 0.8328(4) 0.65027(14) 0.5248(5) 0.0448(7) Uani 1 1 d . . . . .
C005 C 0.9849(4) 0.63040(15) 0.6168(5) 0.0481(7) Uani 1 1 d . . . . .
H005 H 1.0156 0.5915 0.6286 0.058 Uiso 1 1 calc R U . . .
C006 C 1.0862(4) 0.67779(15) 0.6898(5) 0.0480(8) Uani 1 1 d D . . . .
C007 C 0.5675(4) 0.52666(14) 0.2607(5) 0.0464(7) Uani 1 1 d . . . . .
H007 H 0.5765 0.4920 0.1995 0.056 Uiso 1 1 calc R U . . .
N008 N 0.0400(4) 0.52528(16) 0.2551(6) 0.0701(9) Uani 1 1 d . . . . .
C009 C 0.9951(4) 0.72823(15) 0.6388(5) 0.0465(7) Uani 1 1 d . . . . .
C00A C 0.1492(4) 0.51377(15) 0.2257(5) 0.0521(8) Uani 1 1 d . . . . .
C00B C 0.7189(4) 0.75091(17) 0.4566(5) 0.0533(8) Uani 1 1 d . . . . .
H00B H 0.6158 0.7386 0.3831 0.064 Uiso 1 1 calc R U . . .
C00C C 0.6877(4) 0.61556(14) 0.4325(5) 0.0433(7) Uani 1 1 d . . . . .
C00D C 0.4156(4) 0.59195(14) 0.3693(5) 0.0489(7) Uani 1 1 d . . . . .
H00D H 0.3210 0.6020 0.3797 0.059 Uiso 1 1 calc R U . . .
C00E C 1.0271(5) 0.78835(16) 0.6684(6) 0.0577(9) Uani 1 1 d . . . . .
H00E H 1.1302 0.8011 0.7388 0.069 Uiso 1 1 calc R U . . .
C00F C 0.6961(4) 0.56359(15) 0.3361(5) 0.0475(7) Uani 1 1 d . . . . .
H00F H 0.7897 0.5537 0.3226 0.057 Uiso 1 1 calc R U . . .
C00G C 0.4254(4) 0.54039(14) 0.2747(5) 0.0437(7) Uani 1 1 d . . . . .
F00H F 1.3128(4) 0.61997(17) 0.8384(9) 0.1050(19) Uani 0.773(8) 1 d D U P A 1
F00I F 1.3158(5) 0.7005(3) 0.9718(8) 0.113(2) Uani 0.773(8) 1 d D U P A 1
C00J C 1.2596(5) 0.6738(3) 0.7969(8) 0.051(3) Uani 0.773(8) 1 d D U P A 1
C00K C 0.7519(5) 0.80823(17) 0.4862(6) 0.0622(9) Uani 1 1 d . . . . .
H00K H 0.6707 0.8354 0.4343 0.075 Uiso 1 1 calc R U . . .
C00L C 0.2882(4) 0.49844(17) 0.1871(6) 0.0558(8) Uani 1 1 d . . . . .
H00A H 0.2585 0.4963 0.0427 0.067 Uiso 1 1 calc R U . . .
H00C H 0.3233 0.4599 0.2420 0.067 Uiso 1 1 calc R U . . .
C00M C 0.9081(5) 0.82763(16) 0.5949(6) 0.0639(10) Uani 1 1 d . . . . .
H00M H 0.9293 0.8673 0.6160 0.077 Uiso 1 1 calc R U . . .
F00J F 1.3191(13) 0.7308(5) 0.848(3) 0.090(5) Uani 0.227(8) 1 d D U P A 2
F0 F 1.3276(17) 0.6513(10) 0.707(3) 0.102(6) Uani 0.227(8) 1 d D U P A 2
F0AA F 1.2942(18) 0.6532(9) 0.971(2) 0.104(6) Uani 0.227(8) 1 d D U P A 2
C0AA C 1.2551(19) 0.6799(9) 0.800(3) 0.09(2) Uani 0.227(8) 1 d D U P A 2
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'
F F 0.0727 0.0534 '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'
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
C004 N001 C009 109.0(3) . . ?
C00B N001 C004 129.7(3) . . ?
C00B N001 C009 121.2(3) . . ?
C00C C003 H003 119.4 . . ?
C00C C003 C00D 121.1(3) . . ?
C00D C003 H003 119.4 . . ?
N001 C004 C00C 125.0(3) . . ?
C005 C004 N001 107.2(3) . . ?
C005 C004 C00C 127.7(3) . . ?
C004 C005 H005 125.4 . . ?
C004 C005 C006 109.1(3) . . ?
C006 C005 H005 125.4 . . ?
C005 C006 C00J 125.0(4) . . ?
C005 C006 C0AA 130.6(9) . . ?
C009 C006 C005 107.8(3) . . ?
C009 C006 C00J 127.2(4) . . ?
C009 C006 C0AA 121.6(8) . . ?
C00F C007 H007 119.4 . . ?
C00F C007 C00G 121.2(3) . . ?
C00G C007 H007 119.4 . . ?
N001 C009 C00E 118.2(3) . . ?
C006 C009 N001 106.8(3) . . ?
C006 C009 C00E 134.9(3) . . ?
N008 C00A C00L 179.4(4) . . ?
N001 C00B H00B 120.2 . . ?
C00K C00B N001 119.6(3) . . ?
C00K C00B H00B 120.2 . . ?
C003 C00C C004 124.0(3) . . ?
C003 C00C C00F 117.7(3) . . ?
C00F C00C C004 118.1(3) . . ?
C003 C00D H00D 119.6 . . ?
C00G C00D C003 120.7(3) . . ?
C00G C00D H00D 119.6 . . ?
C009 C00E H00E 119.9 . . ?
C00M C00E C009 120.2(3) . . ?
C00M C00E H00E 119.9 . . ?
C007 C00F C00C 120.9(3) . . ?
C007 C00F H00F 119.5 . . ?
C00C C00F H00F 119.5 . . ?
C007 C00G C00D 118.4(3) . . ?
C007 C00G C00L 118.7(3) . . ?
C00D C00G C00L 123.0(3) . . ?
F002 C00J C006 113.8(4) . . ?
F002 C00J F00H 103.8(6) . . ?
F002 C00J F00I 105.6(5) . . ?
F00H C00J C006 113.9(4) . . ?
F00H C00J F00I 104.3(5) . . ?
F00I C00J C006 114.3(5) . . ?
C00B C00K H00K 119.6 . . ?
C00B C00K C00M 120.8(4) . . ?
C00M C00K H00K 119.6 . . ?
C00A C00L C00G 114.6(3) . . ?
C00A C00L H00A 108.6 . . ?
C00A C00L H00C 108.6 . . ?
C00G C00L H00A 108.6 . . ?
C00G C00L H00C 108.6 . . ?
H00A C00L H00C 107.6 . . ?
C00E C00M C00K 119.8(3) . . ?
C00E C00M H00M 120.1 . . ?
C00K C00M H00M 120.1 . . ?
F00J C0AA C006 117.2(15) . . ?
F0 C0AA C006 110.8(14) . . ?
F0 C0AA F00J 108.7(18) . . ?
F0 C0AA F0AA 104.4(18) . . ?
F0AA C0AA C006 110.5(15) . . ?
F0AA C0AA F00J 104.3(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
N001 C004 1.388(4) . ?
N001 C009 1.395(4) . ?
N001 C00B 1.377(4) . ?
F002 C00J 1.322(6) . ?
C003 H003 0.9300 . ?
C003 C00C 1.389(4) . ?
C003 C00D 1.391(4) . ?
C004 C005 1.369(5) . ?
C004 C00C 1.470(4) . ?
C005 H005 0.9300 . ?
C005 C006 1.394(5) . ?
C006 C009 1.391(5) . ?
C006 C00J 1.477(6) . ?
C006 C0AA 1.442(17) . ?
C007 H007 0.9300 . ?
C007 C00F 1.381(4) . ?
C007 C00G 1.384(4) . ?
N008 C00A 1.134(5) . ?
C009 C00E 1.409(5) . ?
C00A C00L 1.453(5) . ?
C00B H00B 0.9300 . ?
C00B C00K 1.348(6) . ?
C00C C00F 1.398(5) . ?
C00D H00D 0.9300 . ?
C00D C00G 1.386(5) . ?
C00E H00E 0.9300 . ?
C00E C00M 1.354(6) . ?
C00F H00F 0.9300 . ?
C00G C00L 1.514(4) . ?
F00H C00J 1.319(8) . ?
F00I C00J 1.314(7) . ?
C00K H00K 0.9300 . ?
C00K C00M 1.412(6) . ?
C00L H00A 0.9700 . ?
C00L H00C 0.9700 . ?
C00M H00M 0.9300 . ?
F00J C0AA 1.291(17) . ?
F0 C0AA 1.298(18) . ?
F0AA C0AA 1.295(18) . ?
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
N001 C004 C005 C006 1.3(4) . . . . ?
N001 C004 C00C C003 -38.9(5) . . . . ?
N001 C004 C00C C00F 146.5(3) . . . . ?
N001 C009 C00E C00M -1.2(5) . . . . ?
N001 C00B C00K C00M 1.0(6) . . . . ?
C003 C00C C00F C007 -0.3(5) . . . . ?
C003 C00D C00G C007 -0.3(5) . . . . ?
C003 C00D C00G C00L 179.4(3) . . . . ?
C004 N001 C009 C006 0.4(3) . . . . ?
C004 N001 C009 C00E -179.5(3) . . . . ?
C004 N001 C00B C00K -179.8(3) . . . . ?
C004 C005 C006 C009 -1.1(4) . . . . ?
C004 C005 C006 C00J -179.5(4) . . . . ?
C004 C005 C006 C0AA 178.6(11) . . . . ?
C004 C00C C00F C007 174.7(3) . . . . ?
C005 C004 C00C C003 140.2(4) . . . . ?
C005 C004 C00C C00F -34.5(5) . . . . ?
C005 C006 C009 N001 0.4(4) . . . . ?
C005 C006 C009 C00E -179.8(4) . . . . ?
C005 C006 C00J F002 112.0(7) . . . . ?
C005 C006 C00J F00H -6.8(7) . . . . ?
C005 C006 C00J F00I -126.5(7) . . . . ?
C005 C006 C0AA F00J 179.4(13) . . . . ?
C005 C006 C0AA F0 54(2) . . . . ?
C005 C006 C0AA F0AA -61(2) . . . . ?
C006 C009 C00E C00M 179.0(4) . . . . ?
C007 C00G C00L C00A 174.4(3) . . . . ?
C009 N001 C004 C005 -1.0(3) . . . . ?
C009 N001 C004 C00C 178.2(3) . . . . ?
C009 N001 C00B C00K -3.0(5) . . . . ?
C009 C006 C00J F002 -66.2(8) . . . . ?
C009 C006 C00J F00H 175.1(5) . . . . ?
C009 C006 C00J F00I 55.3(7) . . . . ?
C009 C006 C0AA F00J -1(2) . . . . ?
C009 C006 C0AA F0 -126.6(16) . . . . ?
C009 C006 C0AA F0AA 118.2(16) . . . . ?
C009 C00E C00M C00K -0.7(6) . . . . ?
C00B N001 C004 C005 176.1(3) . . . . ?
C00B N001 C004 C00C -4.7(5) . . . . ?
C00B N001 C009 C006 -177.0(3) . . . . ?
C00B N001 C009 C00E 3.1(5) . . . . ?
C00B C00K C00M C00E 0.9(6) . . . . ?
C00C C003 C00D C00G 1.3(5) . . . . ?
C00C C004 C005 C006 -177.9(3) . . . . ?
C00D C003 C00C C004 -175.6(3) . . . . ?
C00D C003 C00C C00F -1.0(5) . . . . ?
C00D C00G C00L C00A -5.3(5) . . . . ?
C00F C007 C00G C00D -0.9(5) . . . . ?
C00F C007 C00G C00L 179.3(3) . . . . ?
C00G C007 C00F C00C 1.2(5) . . . . ?
C00J C006 C009 N001 178.8(4) . . . . ?
C00J C006 C009 C00E -1.4(7) . . . . ?
C0AA C006 C009 N001 -179.3(10) . . . . ?
C0AA C006 C009 C00E 0.5(11) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.853(2)
2 0.147(2)
