#------------------------------------------------------------------------------
#$Date: 2020-08-06 17:41:53 +0300 (Thu, 06 Aug 2020) $
#$Revision: 255081 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/75/7157567.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_7157567
loop_
_publ_author_name
'Saini, Kapil Mohan'
'Saunthwal, Rakesh K.'
'Sushmita, ?'
'Verma, Akhilesh K.'
_publ_section_title
;
 Synthesis of cyclopentaquinolinone and cyclopentapyridinone from
 ortho-alkynyl-N-arylaldehyde via superbase-promoted C-N, C-O and C-C bond
 formation.
;
_journal_issue                   29
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              5594
_journal_page_last               5601
_journal_paper_doi               10.1039/d0ob01281e
_journal_volume                  18
_journal_year                    2020
_chemical_formula_moiety         'C25 H17 F N2 O, H2 O'
_chemical_formula_sum            'C25 H19 F N2 O2'
_chemical_formula_weight         398.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-16 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.491(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.1550(5)
_cell_length_b                   15.2830(11)
_cell_length_c                   10.6069(9)
_cell_measurement_reflns_used    1143
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.3300
_cell_measurement_theta_min      3.8310
_cell_volume                     994.69(14)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'Xcalibur, Sapphire3'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_unetI/netI     0.0872
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13752
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         3.320
_exptl_absorpt_coefficient_mu    0.091
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       Block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4052
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0579
_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)+(0.0424P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1348
_reflns_Friedel_coverage         0.923
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                2587
_reflns_number_total             4052
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ob01281e2.cif
_cod_data_source_block           kms-1132
_cod_depositor_comments          'Adding full bibliography for 7157567.cif.'
_cod_database_code               7157567
_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   0.999
_shelx_estimated_absorpt_t_min   0.998
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0(2)
 1(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
3.a Free rotating group:
 O002(H00D,H00E)
3.b Aromatic/amide H refined with riding coordinates:
 N003(H003), C007(H007), C00F(H00F), C00G(H00G), C00I(H00I), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T)
3.c Idealised Me refined as rotating group:
 C00U(H00A,H00B,H00C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
O001 O 0.7493(5) 0.7195(2) 0.6163(3) 0.0603(10) Uani 1 1 d . . . . .
O002 O 0.8005(6) 0.2792(2) 0.4264(4) 0.0645(10) Uani 1 1 d . . . . .
H00D H 0.724658 0.236949 0.450833 0.097 Uiso 1 1 d G . . . .
H00E H 0.911341 0.259320 0.392867 0.097 Uiso 1 1 d G . . . .
N003 N 0.8915(5) 0.4113(3) 0.6053(4) 0.0467(10) Uani 1 1 d . . . . .
H003 H 0.842112 0.373711 0.549912 0.056 Uiso 1 1 calc R . . . .
N004 N 0.4019(6) 0.6356(3) 0.4485(4) 0.0470(10) Uani 1 1 d . . . . .
F005 F 1.5075(6) 0.6243(3) 1.0473(4) 0.1117(15) Uani 1 1 d . . . . .
C006 C 1.0446(7) 0.3793(3) 0.7007(5) 0.0434(11) Uani 1 1 d . . . . .
C007 C 0.4862(7) 0.4536(3) 0.4305(4) 0.0448(12) Uani 1 1 d . . . . .
H007 H 0.514654 0.393987 0.425959 0.054 Uiso 1 1 calc R . . . .
C008 C 0.2607(7) 0.5817(3) 0.3756(4) 0.0455(12) Uani 1 1 d . . . . .
C009 C 0.6230(7) 0.5080(3) 0.5005(4) 0.0396(11) Uani 1 1 d . . . . .
C00A C 0.7364(7) 0.6401(3) 0.5965(4) 0.0452(12) Uani 1 1 d . . . . .
C00B C 0.5706(7) 0.5974(3) 0.5055(4) 0.0423(11) Uani 1 1 d . . . . .
C00C C 0.8139(7) 0.4926(3) 0.5904(5) 0.0422(11) Uani 1 1 d . . . . .
C00D C 0.8763(7) 0.5715(3) 0.6496(4) 0.0416(11) Uani 1 1 d . . . . .
C00E C 0.2979(7) 0.4909(3) 0.3642(4) 0.0410(11) Uani 1 1 d . . . . .
C00F C 1.0136(8) 0.3929(4) 0.8272(5) 0.0567(14) Uani 1 1 d . . . . .
H00F H 0.889056 0.421449 0.849944 0.068 Uiso 1 1 calc R . . . .
C00G C 1.2223(7) 0.3316(3) 0.6680(5) 0.0522(13) Uani 1 1 d . . . . .
H00G H 1.239494 0.319362 0.583451 0.063 Uiso 1 1 calc R . . . .
C00H C 1.0500(7) 0.5889(3) 0.7492(5) 0.0442(12) Uani 1 1 d . . . . .
C00I C 0.1419(7) 0.4397(4) 0.2926(4) 0.0497(13) Uani 1 1 d . . . . .
H00I H 0.165434 0.379927 0.285105 0.060 Uiso 1 1 calc R . . . .
C00J C -0.0431(8) 0.4758(4) 0.2341(5) 0.0516(14) Uani 1 1 d . . . . .
C00K C 1.2605(7) 0.5558(3) 0.7455(5) 0.0493(12) Uani 1 1 d . . . . .
H00K H 1.297905 0.525107 0.674694 0.059 Uiso 1 1 calc R . . . .
C00L C -0.0749(8) 0.5665(4) 0.2475(5) 0.0604(15) Uani 1 1 d . . . . .
H00L H -0.200417 0.591949 0.209177 0.072 Uiso 1 1 calc R . . . .
C00M C 1.0039(8) 0.6391(3) 0.8535(5) 0.0532(13) Uani 1 1 d . . . . .
H00M H 0.866304 0.663891 0.855977 0.064 Uiso 1 1 calc R . . . .
C00N C 0.0729(7) 0.6180(4) 0.3151(5) 0.0580(14) Uani 1 1 d . . . . .
H00N H 0.048142 0.677887 0.320806 0.070 Uiso 1 1 calc R . . . .
C00O C 1.1575(9) 0.6526(4) 0.9532(5) 0.0664(16) Uani 1 1 d . . . . .
H00O H 1.125822 0.686153 1.022612 0.080 Uiso 1 1 calc R . . . .
C00P C 1.3574(10) 0.6153(4) 0.9468(6) 0.0698(17) Uani 1 1 d . . . . .
C00Q C 1.4141(8) 0.5682(4) 0.8463(6) 0.0654(16) Uani 1 1 d . . . . .
H00Q H 1.553299 0.544652 0.845081 0.078 Uiso 1 1 calc R . . . .
C00R C 1.3737(9) 0.3022(4) 0.7604(6) 0.0686(16) Uani 1 1 d . . . . .
H00R H 1.493448 0.270220 0.738217 0.082 Uiso 1 1 calc R . . . .
C00S C 1.1680(9) 0.3642(4) 0.9194(5) 0.0692(16) Uani 1 1 d . . . . .
H00S H 1.149743 0.374843 1.004277 0.083 Uiso 1 1 calc R . . . .
C00T C 1.3487(10) 0.3199(4) 0.8853(7) 0.0755(18) Uani 1 1 d . . . . .
H00T H 1.454543 0.301778 0.947221 0.091 Uiso 1 1 calc R . . . .
C00U C -0.2131(8) 0.4217(4) 0.1601(5) 0.0688(17) Uani 1 1 d . . . . .
H00A H -0.212321 0.435372 0.071758 0.103 Uiso 1 1 calc GR . . . .
H00B H -0.354049 0.434476 0.188282 0.103 Uiso 1 1 calc GR . . . .
H00C H -0.181184 0.360691 0.172877 0.103 Uiso 1 1 calc GR . . . .
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'
F F 0.0171 0.0103 '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
H00D O002 H00E 109.5 . . ?
C006 N003 H003 115.9 . . ?
C00C N003 H003 115.9 . . ?
C00C N003 C006 128.2(4) . . ?
C00B N004 C008 115.8(4) . . ?
C00F C006 N003 120.4(4) . . ?
C00G C006 N003 119.9(4) . . ?
C00G C006 C00F 119.7(4) . . ?
C009 C007 H007 121.0 . . ?
C009 C007 C00E 118.0(4) . . ?
C00E C007 H007 121.0 . . ?
N004 C008 C00E 122.1(4) . . ?
N004 C008 C00N 118.7(4) . . ?
C00N C008 C00E 119.1(5) . . ?
C007 C009 C00B 118.7(4) . . ?
C007 C009 C00C 133.2(4) . . ?
C00B C009 C00C 107.7(4) . . ?
O001 C00A C00B 124.7(4) . . ?
O001 C00A C00D 128.3(4) . . ?
C00D C00A C00B 106.9(4) . . ?
N004 C00B C009 126.6(4) . . ?
N004 C00B C00A 125.7(5) . . ?
C009 C00B C00A 107.5(4) . . ?
N003 C00C C009 118.9(4) . . ?
N003 C00C C00D 131.7(4) . . ?
C00D C00C C009 109.3(4) . . ?
C00A C00D C00H 121.9(4) . . ?
C00C C00D C00A 108.5(4) . . ?
C00C C00D C00H 129.7(4) . . ?
C008 C00E C007 118.8(4) . . ?
C00I C00E C007 122.4(4) . . ?
C00I C00E C008 118.8(4) . . ?
C006 C00F H00F 120.0 . . ?
C00S C00F C006 119.9(5) . . ?
C00S C00F H00F 120.0 . . ?
C006 C00G H00G 120.0 . . ?
C00R C00G C006 119.9(5) . . ?
C00R C00G H00G 120.0 . . ?
C00K C00H C00D 122.7(4) . . ?
C00M C00H C00D 119.3(4) . . ?
C00M C00H C00K 118.0(4) . . ?
C00E C00I H00I 119.1 . . ?
C00J C00I C00E 121.8(5) . . ?
C00J C00I H00I 119.1 . . ?
C00I C00J C00L 117.9(5) . . ?
C00I C00J C00U 122.3(6) . . ?
C00L C00J C00U 119.8(5) . . ?
C00H C00K H00K 119.7 . . ?
C00Q C00K C00H 120.6(5) . . ?
C00Q C00K H00K 119.7 . . ?
C00J C00L H00L 119.0 . . ?
C00N C00L C00J 122.0(5) . . ?
C00N C00L H00L 119.0 . . ?
C00H C00M H00M 119.3 . . ?
C00O C00M C00H 121.5(5) . . ?
C00O C00M H00M 119.3 . . ?
C008 C00N H00N 119.8 . . ?
C00L C00N C008 120.5(6) . . ?
C00L C00N H00N 119.8 . . ?
C00M C00O H00O 121.1 . . ?
C00P C00O C00M 117.8(5) . . ?
C00P C00O H00O 121.1 . . ?
F005 C00P C00O 118.6(6) . . ?
C00Q C00P F005 117.9(6) . . ?
C00Q C00P C00O 123.5(5) . . ?
C00K C00Q H00Q 120.7 . . ?
C00P C00Q C00K 118.5(5) . . ?
C00P C00Q H00Q 120.7 . . ?
C00G C00R H00R 119.9 . . ?
C00T C00R C00G 120.2(5) . . ?
C00T C00R H00R 119.9 . . ?
C00F C00S H00S 120.1 . . ?
C00T C00S C00F 119.8(6) . . ?
C00T C00S H00S 120.1 . . ?
C00R C00T C00S 120.3(5) . . ?
C00R C00T H00T 119.8 . . ?
C00S C00T H00T 119.8 . . ?
C00J C00U H00A 109.5 . . ?
C00J C00U H00B 109.5 . . ?
C00J C00U H00C 109.5 . . ?
H00A C00U H00B 109.5 . . ?
H00A C00U H00C 109.5 . . ?
H00B C00U H00C 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
O001 C00A 1.233(6) . ?
O002 H00D 0.8495 . ?
O002 H00E 0.8501 . ?
N003 H003 0.8600 . ?
N003 C006 1.416(5) . ?
N003 C00C 1.336(6) . ?
N004 C008 1.388(6) . ?
N004 C00B 1.299(5) . ?
F005 C00P 1.362(6) . ?
C006 C00F 1.385(7) . ?
C006 C00G 1.381(6) . ?
C007 H007 0.9300 . ?
C007 C009 1.362(6) . ?
C007 C00E 1.427(6) . ?
C008 C00E 1.413(6) . ?
C008 C00N 1.392(6) . ?
C009 C00B 1.406(6) . ?
C009 C00C 1.473(6) . ?
C00A C00B 1.499(6) . ?
C00A C00D 1.442(6) . ?
C00C C00D 1.399(6) . ?
C00D C00H 1.468(6) . ?
C00E C00I 1.413(6) . ?
C00F H00F 0.9300 . ?
C00F C00S 1.381(7) . ?
C00G H00G 0.9300 . ?
C00G C00R 1.373(7) . ?
C00H C00K 1.394(6) . ?
C00H C00M 1.394(7) . ?
C00I H00I 0.9300 . ?
C00I C00J 1.369(7) . ?
C00J C00L 1.408(8) . ?
C00J C00U 1.505(7) . ?
C00K H00K 0.9300 . ?
C00K C00Q 1.384(7) . ?
C00L H00L 0.9300 . ?
C00L C00N 1.364(7) . ?
C00M H00M 0.9300 . ?
C00M C00O 1.378(6) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00P 1.363(8) . ?
C00P C00Q 1.355(8) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C00T 1.373(8) . ?
C00S H00S 0.9300 . ?
C00S C00T 1.375(8) . ?
C00T H00T 0.9300 . ?
C00U H00A 0.9600 . ?
C00U H00B 0.9600 . ?
C00U H00C 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
O001 C00A C00B N004 -9.9(7) . . . . ?
O001 C00A C00B C009 174.1(4) . . . . ?
O001 C00A C00D C00C -173.9(5) . . . . ?
O001 C00A C00D C00H 6.3(7) . . . . ?
N003 C006 C00F C00S -177.6(5) . . . . ?
N003 C006 C00G C00R 178.5(5) . . . . ?
N003 C00C C00D C00A 179.8(5) . . . . ?
N003 C00C C00D C00H -0.4(8) . . . . ?
N004 C008 C00E C007 0.4(7) . . . . ?
N004 C008 C00E C00I 177.3(4) . . . . ?
N004 C008 C00N C00L -176.9(5) . . . . ?
F005 C00P C00Q C00K 177.6(5) . . . . ?
C006 N003 C00C C009 -167.5(4) . . . . ?
C006 N003 C00C C00D 9.9(8) . . . . ?
C006 C00F C00S C00T -1.9(9) . . . . ?
C006 C00G C00R C00T 0.2(9) . . . . ?
C007 C009 C00B N004 -0.5(7) . . . . ?
C007 C009 C00B C00A 175.4(4) . . . . ?
C007 C009 C00C N003 6.3(8) . . . . ?
C007 C009 C00C C00D -171.7(5) . . . . ?
C007 C00E C00I C00J 177.0(4) . . . . ?
C008 N004 C00B C009 0.0(7) . . . . ?
C008 N004 C00B C00A -175.2(4) . . . . ?
C008 C00E C00I C00J 0.2(7) . . . . ?
C009 C007 C00E C008 -0.8(6) . . . . ?
C009 C007 C00E C00I -177.6(4) . . . . ?
C009 C00C C00D C00A -2.6(5) . . . . ?
C009 C00C C00D C00H 177.2(4) . . . . ?
C00A C00D C00H C00K -133.9(5) . . . . ?
C00A C00D C00H C00M 47.5(6) . . . . ?
C00B N004 C008 C00E 0.1(6) . . . . ?
C00B N004 C008 C00N 178.0(4) . . . . ?
C00B C009 C00C N003 178.2(4) . . . . ?
C00B C009 C00C C00D 0.2(5) . . . . ?
C00B C00A C00D C00C 3.8(5) . . . . ?
C00B C00A C00D C00H -176.0(4) . . . . ?
C00C N003 C006 C00F 52.4(7) . . . . ?
C00C N003 C006 C00G -129.7(5) . . . . ?
C00C C009 C00B N004 -173.8(4) . . . . ?
C00C C009 C00B C00A 2.2(5) . . . . ?
C00C C00D C00H C00K 46.4(7) . . . . ?
C00C C00D C00H C00M -132.3(5) . . . . ?
C00D C00A C00B N004 172.3(4) . . . . ?
C00D C00A C00B C009 -3.7(5) . . . . ?
C00D C00H C00K C00Q -174.9(5) . . . . ?
C00D C00H C00M C00O 175.9(5) . . . . ?
C00E C007 C009 C00B 0.9(6) . . . . ?
C00E C007 C009 C00C 172.1(4) . . . . ?
C00E C008 C00N C00L 1.1(7) . . . . ?
C00E C00I C00J C00L -0.2(7) . . . . ?
C00E C00I C00J C00U -178.6(4) . . . . ?
C00F C006 C00G C00R -3.6(7) . . . . ?
C00F C00S C00T C00R -1.6(10) . . . . ?
C00G C006 C00F C00S 4.5(8) . . . . ?
C00G C00R C00T C00S 2.5(10) . . . . ?
C00H C00K C00Q C00P -1.9(8) . . . . ?
C00H C00M C00O C00P 0.0(8) . . . . ?
C00I C00J C00L C00N 0.7(8) . . . . ?
C00J C00L C00N C008 -1.1(8) . . . . ?
C00K C00H C00M C00O -2.8(7) . . . . ?
C00M C00H C00K C00Q 3.8(7) . . . . ?
C00M C00O C00P F005 -176.6(5) . . . . ?
C00M C00O C00P C00Q 2.1(9) . . . . ?
C00N C008 C00E C007 -177.5(4) . . . . ?
C00N C008 C00E C00I -0.6(6) . . . . ?
C00O C00P C00Q C00K -1.1(10) . . . . ?
C00U C00J C00L C00N 179.1(5) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0(2)
2 1(2)
