#------------------------------------------------------------------------------
#$Date: 2020-04-23 22:48:30 +0300 (Thu, 23 Apr 2020) $
#$Revision: 251085 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/47/4134779.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_4134779
loop_
_publ_author_name
'Bower, Jamey K.'
'Cypcar, Andrew D.'
'Henriquez, Brenda'
'Stieber, S Chantal E'
'Zhang, Shiyu'
_publ_section_title
;
 C(sp³)-H Fluorination with a Copper(II)/(III) Redox Couple.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c02583
_journal_year                    2020
_chemical_formula_moiety         'C31 H37 Cu F N3 O2, 2(C6 H5 F)'
_chemical_formula_sum            'C43 H47 Cu F3 N3 O2'
_chemical_formula_weight         758.37
_chemical_name_systematic
;
['N,N'-Bis(2,6-diisopropylphenyl)-2,6-pyridinedicarboxamido]
copper fluoride fluorobenzene solvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-02-06
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.531(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1436(9)
_cell_length_b                   13.9372(13)
_cell_length_c                   15.6750(13)
_cell_measurement_reflns_used    4409
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.664
_cell_measurement_theta_min      2.998
_cell_volume                     1980.3(3)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_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      150.0
_diffrn_detector                 'Bruker Photon II area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Curved-Graphite, Bruker TRIUMPH'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7257
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.428
_diffrn_reflns_theta_min         3.002
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.258980
_exptl_absorpt_correction_T_min  0.223647
_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 43052 reflections, Rint = 0.0643
 (17922 with I > 3sig(I), Rint = 0.0382)
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_recrystallization_method
'Grown from a dilute solution of fluorobenzene and pentane at -35 degrees C.'
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         7257
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0474
_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)+(0.0470P)²+0.2856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0992
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5861
_reflns_number_total             7257
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c02583_si_005.cif
_cod_data_source_block           pdacuf
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4134779
_shelx_shelxl_version_number     2018/1
_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: 0.5889(14)
 0.4111(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Others
 1*[Sof(F2B)+Sof(H3B)]+1*[Sof(F1B)+Sof(H1B)]=0.5 with esd of 0
 Sof(H3B)=1-FVAR(1)
 Sof(F2B)=FVAR(1)
 Sof(H1B)=1-FVAR(2)
 Sof(F1B)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C11(H11), C19(H19)
4.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C4(H4), C2(H2), C3(H3), C17(H17), C18(H18), C9(H9), C6A(H6A),
 C5A(H5A), C4A(H4A), C2A(H2A), C3A(H3A), C3B(H3B), C2B(H2B), C1B(H1B)
4.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C21(H21A,H21B,H21C), C20(H20A,H20B,
 H20C)
;
_olex2_exptl_crystal_mounting_method
'Mounted on a MiTeGen mount with Paratone oil'
_olex2_submission_original_sample_id PDACuF
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-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
Cu1 Cu 0.42866(7) 0.750000 0.61924(4) 0.02372(16) Uani 1 2 d S T P . .
F1 F 0.2352(3) 0.750000 0.6095(2) 0.0469(8) Uani 1 2 d S T P . .
O1 O 0.6521(4) 0.750000 0.8534(2) 0.0467(10) Uani 1 2 d S T P . .
O2 O 0.6193(4) 0.750000 0.4073(2) 0.0706(14) Uani 1 2 d S T P . .
N3 N 0.4432(4) 0.750000 0.4995(3) 0.0260(10) Uani 1 2 d S T P . .
N2 N 0.4608(5) 0.750000 0.7415(2) 0.0237(9) Uani 1 2 d S T P . .
N1 N 0.6316(4) 0.750000 0.6301(2) 0.0235(8) Uani 1 2 d S T P . .
C6 C 0.6057(6) 0.750000 0.7771(3) 0.0289(12) Uani 1 2 d S T P . .
C7 C 0.3459(5) 0.750000 0.7926(3) 0.0252(11) Uani 1 2 d S T P . .
C8 C 0.2885(4) 0.6619(2) 0.8168(2) 0.0309(8) Uani 1 1 d . . . . .
C16 C 0.2542(4) 0.6612(3) 0.4076(2) 0.0435(10) Uani 1 1 d . . . . .
C10 C 0.1231(6) 0.750000 0.8947(3) 0.0350(13) Uani 1 2 d S T P . .
H10 H 0.048587 0.749999 0.931695 0.042 Uiso 1 2 calc RS T P . .
C1 C 0.6909(6) 0.750000 0.5578(3) 0.0274(12) Uani 1 2 d S T P . .
C5 C 0.7030(5) 0.750000 0.7084(3) 0.0273(12) Uani 1 2 d S T P . .
C11 C 0.3478(5) 0.5673(3) 0.7901(3) 0.0456(10) Uani 1 1 d . . . . .
H11 H 0.415958 0.580833 0.746545 0.055 Uiso 1 1 calc R . . . .
C4 C 0.8556(6) 0.750000 0.7184(4) 0.0456(16) Uani 1 2 d S T P . .
H4 H 0.911645 0.750000 0.773907 0.055 Uiso 1 2 calc RS T P . .
C2 C 0.8463(6) 0.750000 0.5645(4) 0.0417(15) Uani 1 2 d S T P . .
H2 H 0.895937 0.750000 0.514963 0.050 Uiso 1 2 calc RS T P . .
C3 C 0.9223(7) 0.750000 0.6461(4) 0.0528(16) Uani 1 2 d S T P . .
H3 H 1.027048 0.750000 0.652181 0.063 Uiso 1 2 calc RS T P . .
C12 C 0.2264(6) 0.5012(3) 0.7483(3) 0.0608(13) Uani 1 1 d . . . . .
H12A H 0.164628 0.480605 0.791550 0.091 Uiso 1 1 calc GR . . . .
H12B H 0.270799 0.444781 0.724572 0.091 Uiso 1 1 calc GR . . . .
H12C H 0.165569 0.535512 0.701958 0.091 Uiso 1 1 calc GR . . . .
C14 C 0.5838(7) 0.750000 0.4793(3) 0.0369(12) Uani 1 2 d S T P . .
C17 C 0.1284(5) 0.6637(4) 0.3492(3) 0.0683(14) Uani 1 1 d . . . . .
H17 H 0.085603 0.605087 0.327469 0.082 Uiso 1 1 calc R . . . .
C18 C 0.0619(9) 0.750000 0.3209(5) 0.083(2) Uani 1 2 d S T P . .
H18 H -0.027860 0.750000 0.282683 0.099 Uiso 1 2 calc RS T P . .
C19 C 0.3225(5) 0.5680(3) 0.4377(3) 0.0537(12) Uani 1 1 d . . . . .
H19 H 0.415841 0.583107 0.476171 0.064 Uiso 1 1 calc R . . . .
C13 C 0.4370(5) 0.5185(3) 0.8665(3) 0.0670(14) Uani 1 1 d . . . . .
H13A H 0.513718 0.562384 0.892822 0.101 Uiso 1 1 calc GR . . . .
H13B H 0.483000 0.460383 0.847084 0.101 Uiso 1 1 calc GR . . . .
H13C H 0.371649 0.501339 0.908933 0.101 Uiso 1 1 calc GR . . . .
C15 C 0.3170(6) 0.750000 0.4368(3) 0.0351(13) Uani 1 2 d S T P . .
C9 C 0.1759(4) 0.6649(2) 0.8685(2) 0.0354(8) Uani 1 1 d . . . . .
H9 H 0.135041 0.606519 0.885896 0.042 Uiso 1 1 calc R . . . .
C21 C 0.3642(7) 0.5081(3) 0.3636(3) 0.0794(16) Uani 1 1 d . . . . .
H21A H 0.275339 0.493498 0.323664 0.119 Uiso 1 1 calc GR . . . .
H21B H 0.410277 0.448176 0.386040 0.119 Uiso 1 1 calc GR . . . .
H21C H 0.433786 0.544066 0.333345 0.119 Uiso 1 1 calc GR . . . .
C20 C 0.2243(7) 0.5139(4) 0.4908(4) 0.0882(19) Uani 1 1 d . . . . .
H20A H 0.196356 0.555828 0.536196 0.132 Uiso 1 1 calc GR . . . .
H20B H 0.277111 0.457806 0.516946 0.132 Uiso 1 1 calc GR . . . .
H20C H 0.135289 0.492777 0.453852 0.132 Uiso 1 1 calc GR . . . .
F1A F 0.1879(7) 0.250000 0.8510(4) 0.1253(18) Uani 1 2 d S T P . .
C6A C 0.4080(10) 0.250000 0.7907(4) 0.060(2) Uani 1 2 d S T P . .
H6A H 0.353031 0.250000 0.734917 0.072 Uiso 1 2 calc RS T P . .
C5A C 0.5595(12) 0.250000 0.8011(6) 0.075(3) Uani 1 2 d S T P . .
H5A H 0.611642 0.250000 0.752465 0.090 Uiso 1 2 calc RS T P . .
C4A C 0.6354(11) 0.250000 0.8843(9) 0.100(4) Uani 1 2 d S T P . .
H4A H 0.740218 0.250000 0.893095 0.120 Uiso 1 2 calc RS T P . .
C2A C 0.4089(12) 0.250000 0.9425(5) 0.072(2) Uani 1 2 d S T P . .
H2A H 0.355119 0.250000 0.990395 0.087 Uiso 1 2 calc RS T P . .
C3A C 0.5566(13) 0.250000 0.9541(6) 0.089(3) Uani 1 2 d S T P . .
H3A H 0.608008 0.250000 1.010825 0.107 Uiso 1 2 calc RS T P . .
C1A C 0.3387(8) 0.250000 0.8621(5) 0.0570(18) Uani 1 2 d S T P . .
F1B F 0.8142(13) 0.4759(9) 0.8567(8) 0.119(4) Uani 0.319(4) 1 d . . . A 1
F2B F 0.991(2) 0.6574(13) 1.0950(14) 0.116(7) Uani 0.181(4) 1 d . . . B 2
C3B C 0.9876(8) 0.5791(4) 1.0495(4) 0.0749(15) Uani 1 1 d . . . . .
H3B H 0.980156 0.634166 1.084340 0.090 Uiso 0.819(4) 1 calc R . . B 1
C2B C 0.8852(6) 0.5630(4) 0.9802(5) 0.0765(16) Uani 1 1 d . . . . .
H2B H 0.805553 0.606421 0.966505 0.092 Uiso 1 1 calc R . . . .
C1B C 0.8972(7) 0.4846(5) 0.9308(4) 0.0764(16) Uani 1 1 d . . . . .
H1B H 0.825929 0.473311 0.882082 0.092 Uiso 0.681(4) 1 calc R . . 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 0.0033 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'
Cu Cu 0.3201 1.2651 '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
F1 Cu1 N3 96.55(16) . . ?
F1 Cu1 N2 96.24(17) . . ?
F1 Cu1 N1 179.68(17) . . ?
N3 Cu1 N2 167.21(18) . . ?
N1 Cu1 N3 83.77(17) . . ?
N1 Cu1 N2 83.44(18) . . ?
C14 N3 Cu1 114.8(3) . . ?
C14 N3 C15 123.1(4) . . ?
C15 N3 Cu1 122.1(3) . . ?
C6 N2 Cu1 115.1(3) . . ?
C6 N2 C7 121.7(4) . . ?
C7 N2 Cu1 123.2(3) . . ?
C1 N1 Cu1 116.3(3) . . ?
C5 N1 Cu1 117.3(3) . . ?
C5 N1 C1 126.4(4) . . ?
O1 C6 N2 126.5(5) . . ?
O1 C6 C5 123.3(5) . . ?
N2 C6 C5 110.2(4) . . ?
N2 C7 C8 119.2(2) . . ?
N2 C7 C8 119.2(2) . 4_575 ?
C8 C7 C8 121.6(4) 4_575 . ?
C7 C8 C11 121.9(3) . . ?
C9 C8 C7 117.5(3) . . ?
C9 C8 C11 120.6(3) . . ?
C17 C16 C19 120.9(4) . . ?
C17 C16 C15 117.5(4) . . ?
C15 C16 C19 121.6(4) . . ?
C9 C10 H10 119.6 4_575 . ?
C9 C10 H10 119.6 . . ?
C9 C10 C9 120.8(5) 4_575 . ?
N1 C1 C2 117.3(5) . . ?
N1 C1 C14 114.6(4) . . ?
C2 C1 C14 128.1(5) . . ?
N1 C5 C6 114.0(4) . . ?
N1 C5 C4 118.4(5) . . ?
C4 C5 C6 127.6(5) . . ?
C8 C11 H11 107.7 . . ?
C8 C11 C12 112.4(4) . . ?
C8 C11 C13 110.4(4) . . ?
C12 C11 H11 107.7 . . ?
C13 C11 H11 107.7 . . ?
C13 C11 C12 110.7(3) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 C5 117.6(6) . . ?
C3 C4 H4 121.2 . . ?
C1 C2 H2 121.6 . . ?
C3 C2 C1 116.9(5) . . ?
C3 C2 H2 121.6 . . ?
C4 C3 C2 123.4(6) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C14 N3 126.3(6) . . ?
O2 C14 C1 123.2(5) . . ?
N3 C14 C1 110.5(4) . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.8(4) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C17 119.2(6) . 4_575 ?
C17 C18 H18 120.4 . . ?
C17 C18 H18 120.4 4_575 . ?
C16 C19 H19 107.3 . . ?
C16 C19 C21 111.9(4) . . ?
C16 C19 C20 110.8(4) . . ?
C21 C19 H19 107.3 . . ?
C20 C19 H19 107.3 . . ?
C20 C19 C21 112.0(4) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C15 C16 119.0(2) . 4_575 ?
N3 C15 C16 119.0(2) . . ?
C16 C15 C16 122.0(5) 4_575 . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.3(3) . . ?
C10 C9 H9 119.4 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C5A C6A H6A 120.8 . . ?
C1A C6A H6A 120.8 . . ?
C1A C6A C5A 118.4(8) . . ?
C6A C5A H5A 120.6 . . ?
C6A C5A C4A 118.7(8) . . ?
C4A C5A H5A 120.6 . . ?
C5A C4A H4A 120.3 . . ?
C3A C4A C5A 119.4(10) . . ?
C3A C4A H4A 120.3 . . ?
C3A C2A H2A 120.7 . . ?
C1A C2A H2A 120.7 . . ?
C1A C2A C3A 118.6(9) . . ?
C4A C3A H3A 119.6 . . ?
C2A C3A C4A 120.8(10) . . ?
C2A C3A H3A 119.6 . . ?
C6A C1A F1A 117.9(8) . . ?
C2A C1A F1A 118.1(8) . . ?
C2A C1A C6A 124.0(8) . . ?
F2B C3B C2B 122.7(13) . . ?
F2B C3B C1B 117.1(13) . 3_767 ?
C2B C3B H3B 120.0 . . ?
C2B C3B C1B 119.9(5) . 3_767 ?
C1B C3B H3B 120.0 3_767 . ?
C3B C2B H2B 120.2 . . ?
C1B C2B C3B 119.6(5) . . ?
C1B C2B H2B 120.2 . . ?
F1B C1B C3B 118.4(9) . 3_767 ?
F1B C1B C2B 120.2(9) . . ?
C3B C1B H1B 119.7 3_767 . ?
C2B C1B C3B 120.5(6) . 3_767 ?
C2B C1B H1B 119.7 . . ?
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
Cu1 F1 1.755(3) . ?
Cu1 N3 1.899(4) . ?
Cu1 N2 1.901(4) . ?
Cu1 N1 1.841(4) . ?
O1 C6 1.216(6) . ?
O2 C14 1.215(6) . ?
N3 C14 1.364(7) . ?
N3 C15 1.414(7) . ?
N2 C6 1.368(7) . ?
N2 C7 1.402(6) . ?
N1 C1 1.319(6) . ?
N1 C5 1.312(6) . ?
C6 C5 1.483(7) . ?
C7 C8 1.406(4) 4_575 ?
C7 C8 1.406(4) . ?
C8 C11 1.506(5) . ?
C8 C9 1.392(5) . ?
C16 C17 1.374(6) . ?
C16 C19 1.491(5) . ?
C16 C15 1.415(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.364(4) 4_575 ?
C10 C9 1.364(4) . ?
C1 C2 1.411(8) . ?
C1 C14 1.469(8) . ?
C5 C4 1.384(7) . ?
C11 H11 1.0000 . ?
C11 C12 1.524(6) . ?
C11 C13 1.519(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.355(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(8) . ?
C3 H3 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.393(6) . ?
C18 H18 0.9500 . ?
C19 H19 1.0000 . ?
C19 C21 1.519(6) . ?
C19 C20 1.505(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C9 H9 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
F1A C1A 1.367(8) . ?
C6A H6A 0.9500 . ?
C6A C5A 1.374(11) . ?
C6A C1A 1.355(9) . ?
C5A H5A 0.9500 . ?
C5A C4A 1.395(12) . ?
C4A H4A 0.9500 . ?
C4A C3A 1.387(13) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.338(12) . ?
C2A C1A 1.338(9) . ?
C3A H3A 0.9500 . ?
F1B C1B 1.308(13) . ?
F2B C3B 1.303(18) . ?
C3B H3B 0.9500 . ?
C3B C2B 1.356(8) . ?
C3B C1B 1.381(8) 3_767 ?
C2B H2B 0.9500 . ?
C2B C1B 1.351(8) . ?
C1B H1B 0.9500 . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5889(14)
2 0.4111(14)
