#------------------------------------------------------------------------------
#$Date: 2023-06-29 12:25:00 +0300 (Thu, 29 Jun 2023) $
#$Revision: 284573 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/93/1569342.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_1569342
loop_
_publ_author_name
'Deolka, Shubham'
'Govindarajan, R.'
'Khaskin, Eugene'
'Vasylevskyi, Serhii'
'Bahri, Janet'
'Fayzullin, Robert R.'
'Roy, Michael C.'
'Khusnutdinova, Julia R.'
_publ_section_title
;
 Oxygen transfer reactivity mediated by nickel perfluoroalkyl complexes
 using molecular oxygen as a terminal oxidant
;
_journal_issue                   25
_journal_name_full               'Chemical Science'
_journal_page_first              7026
_journal_page_last               7035
_journal_paper_doi               10.1039/D3SC01861J
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C26 H20 F14 N4 Ni'
_chemical_formula_sum            'C26 H20 F14 N4 Ni'
_chemical_formula_weight         713.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-02-17
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-02-14 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                110.183(4)
_cell_angle_beta                 114.583(4)
_cell_angle_gamma                99.410(4)
_cell_formula_units_Z            1
_cell_length_a                   9.3627(4)
_cell_length_b                   9.4114(4)
_cell_length_c                   9.5203(3)
_cell_measurement_reflns_used    4237
_cell_measurement_temperature    100
_cell_measurement_theta_max      77.5140
_cell_measurement_theta_min      5.3710
_cell_volume                     668.08(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00 139.00   0.50    4.28    --   49.60  38.00-180.00  230
  2  ω    -40.00  75.00   0.50    4.28    --   49.60 -38.00 -30.00  230
  3  ω    -40.00  85.00   0.50    4.28    --   49.60 -82.00 150.00  250
  4  ω     24.00 139.00   0.50    4.28    --   49.60  38.00 -90.00  230
  5  ω     22.00 139.00   0.50    4.28    --   49.60  57.00 -30.00  234
  6  ω     24.00 139.00   0.50    4.28    --   49.60  38.00-120.00  230
  7  ω     83.00 200.00   0.50   19.00    --  110.20  30.00   0.00  234
  8  ω     85.00 200.00   0.50   19.00    --  110.20  45.00 -90.00  230
  9  ω     21.00 146.00   0.50   19.00    --  110.20 -82.00   0.00  250
 10  ω     21.00 146.00   0.50   19.00    --  110.20 -82.00  90.00  250
 11  ω     21.00 146.00   0.50   19.00    --  110.20 -82.00-120.00  250
 12  ω     21.00 146.00   0.50   19.00    --  110.20 -82.00 -60.00  250
 13  ω     21.00 146.00   0.50   19.00    --  110.20 -82.00  60.00  250
 14  ω     83.00 200.00   0.50   19.00    --  110.20  30.00  30.00  234
 15  ω     21.00 136.00   0.50   19.00    --  110.20 -45.00  90.00  230
 16  ω     21.00 139.00   0.50   19.00    --  110.20 -61.00  90.00  236
 17  ω     21.00 146.00   0.50   19.00    --  110.20 -82.00-180.00  250
 18  ω     21.00 146.00   0.50   19.00    --  110.20 -82.00  30.00  250
 19  ω     85.00 200.00   0.50   19.00    --  110.20  45.00 -60.00  230
 20  ω     77.00 200.00   0.50   19.00    --  110.20  77.00   0.00  246
 21  ω     82.00 200.00   0.50   19.00    --  110.20  61.00-120.00  236
 22  ω     65.00 200.00   0.50   19.00    --  110.20  15.00 150.00  270
 23  ω     14.00 139.00   0.50    4.28    --   49.60  82.00   0.00  250
 24  ω     14.00 139.00   0.50    4.28    --   49.60  82.00 120.00  250
 25  ω     14.00 114.00   0.50    4.28    --   49.60  82.00-120.00  200
 26  ω     16.00 139.00   0.50    4.28    --   49.60  77.00  60.00  246
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1525362000
_diffrn_orient_matrix_UB_12      0.1587659000
_diffrn_orient_matrix_UB_13      0.0983053000
_diffrn_orient_matrix_UB_21      0.1030840000
_diffrn_orient_matrix_UB_22      -0.0965715000
_diffrn_orient_matrix_UB_23      -0.0517087000
_diffrn_orient_matrix_UB_31      -0.0609355000
_diffrn_orient_matrix_UB_32      0.0200816000
_diffrn_orient_matrix_UB_33      -0.1668682000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.0460
_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       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13511
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.102
_diffrn_reflns_theta_min         5.367
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.211
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.773
_exptl_crystal_description       block
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.092
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2616
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0544
_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)+(0.1015P)²+0.4628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1568
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2361
_reflns_number_total             2616
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01861j3.cif
_cod_data_source_block           jk1107
_cod_original_cell_volume        668.08(5)
_cod_database_code               1569342
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C20H22N4Ni1F15
_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   0.822
_shelx_estimated_absorpt_t_min   0.752
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
F1 \\sim C1A \\sim C1B: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004 within 2A
3. Others
 Sof(C1B)=1-FVAR(1)
 Sof(C1A)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C10(H10), C11(H11)
4.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C13(H13A,H13B,H13C)
;
_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 4.023
_oxdiff_exptl_absorpt_empirical_full_min 0.306
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Ni1 Ni 0.500000 1.000000 0.500000 0.0206(2) Uani 1 2 d S . P . .
F1 F 0.5140(2) 0.7744(2) 0.6316(2) 0.0327(4) Uani 1 1 d . U . . .
N1 N 0.6668(3) 0.9161(3) 0.4781(3) 0.0258(5) Uani 1 1 d . . . . .
C1A C 0.3916(8) 0.8003(8) 0.5070(6) 0.0173(7) Uani 0.807(16) 1 d . U P A 1
C1B C 0.341(3) 0.747(3) 0.468(3) 0.0184(13) Uani 0.193(16) 1 d . U P A 2
F2 F 0.2784(2) 0.8195(2) 0.5635(2) 0.0324(4) Uani 1 1 d . . . . .
N2 N 0.4933(3) 0.8399(3) 0.1876(3) 0.0290(5) Uani 1 1 d . . . . .
C2 C 0.2986(4) 0.6399(3) 0.3439(4) 0.0292(6) Uani 1 1 d . . . . .
F3 F 0.4025(3) 0.5941(2) 0.2886(2) 0.0390(5) Uani 1 1 d . . . . .
C3 C 0.2113(4) 0.4922(3) 0.3539(4) 0.0321(6) Uani 1 1 d . . . . .
F4 F 0.1742(3) 0.6539(2) 0.2161(2) 0.0434(5) Uani 1 1 d . . . . .
C4 C 0.8427(4) 1.0158(4) 0.7899(4) 0.0342(7) Uani 1 1 d . . . . .
H4A H 0.756857 1.063032 0.789852 0.051 Uiso 1 1 calc R U . . .
H4B H 0.953755 1.102328 0.860584 0.051 Uiso 1 1 calc R U . . .
H4C H 0.841653 0.939692 0.838737 0.051 Uiso 1 1 calc R U . . .
F5 F 0.1442(3) 0.3581(2) 0.2029(3) 0.0473(5) Uani 1 1 d . . . . .
C5 C 0.8056(4) 0.9274(3) 0.6070(4) 0.0297(6) Uani 1 1 d . . . . .
F6 F 0.3183(3) 0.4657(2) 0.4774(3) 0.0448(5) Uani 1 1 d . . . . .
C6 C 0.9213(4) 0.8599(4) 0.5765(4) 0.0341(6) Uani 1 1 d . . . . .
H6 H 1.019769 0.868893 0.671349 0.041 Uiso 1 1 calc R U . . .
F7 F 0.0875(3) 0.5085(2) 0.3849(3) 0.0478(5) Uani 1 1 d . . . . .
C7 C 0.8911(4) 0.7827(4) 0.4120(4) 0.0359(7) Uani 1 1 d . . . . .
H7 H 0.967199 0.735761 0.391032 0.043 Uiso 1 1 calc R U . . .
C8 C 0.7466(4) 0.7726(3) 0.2727(4) 0.0315(6) Uani 1 1 d . . . . .
C9 C 0.6354(4) 0.8408(3) 0.3089(4) 0.0272(6) Uani 1 1 d . . . . .
C10 C 0.7036(4) 0.6996(4) 0.0967(4) 0.0373(7) Uani 1 1 d . . . . .
H10 H 0.773180 0.650126 0.064400 0.045 Uiso 1 1 calc R U . . .
C11 C 0.5615(5) 0.7007(4) -0.0265(4) 0.0398(7) Uani 1 1 d . . . . .
H11 H 0.532692 0.654014 -0.144917 0.048 Uiso 1 1 calc R U . . .
C12 C 0.4569(4) 0.7720(4) 0.0233(4) 0.0344(7) Uani 1 1 d . . . . .
C13 C 0.3014(5) 0.7757(5) -0.1081(4) 0.0457(8) Uani 1 1 d . . . . .
H13A H 0.220713 0.779935 -0.067855 0.069 Uiso 1 1 calc R U . . .
H13B H 0.251433 0.677796 -0.219147 0.069 Uiso 1 1 calc R U . . .
H13C H 0.329846 0.871829 -0.123954 0.069 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 0.0181 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'
Ni Ni -3.0029 0.5091 '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
N1 Ni1 N1 180.00(16) . 2_676 ?
N1 Ni1 C1A 89.78(12) . 2_676 ?
N1 Ni1 C1A 90.22(12) . . ?
N1 Ni1 C1A 89.78(12) 2_676 . ?
N1 Ni1 C1A 90.22(12) 2_676 2_676 ?
N1 Ni1 C1B 88.2(4) 2_676 . ?
N1 Ni1 C1B 91.8(4) . . ?
N1 Ni1 C1B 88.2(4) . 2_676 ?
N1 Ni1 C1B 91.8(4) 2_676 2_676 ?
C1A Ni1 C1A 180.0 . 2_676 ?
C1A Ni1 C1B 7.7(5) 2_676 2_676 ?
C1A Ni1 C1B 172.3(5) . 2_676 ?
C1B Ni1 C1B 180.0(11) 2_676 . ?
C5 N1 Ni1 126.06(19) . . ?
C5 N1 C9 119.3(2) . . ?
C9 N1 Ni1 114.65(19) . . ?
F1 C1A Ni1 109.3(4) . . ?
F1 C1A C2 105.6(3) . . ?
F2 C1A Ni1 112.7(3) . . ?
F2 C1A F1 103.8(2) . . ?
F2 C1A C2 104.8(5) . . ?
C2 C1A Ni1 119.4(2) . . ?
F1 C1B Ni1 85.1(12) . . ?
F2 C1B Ni1 93.7(13) . . ?
F2 C1B F1 95.1(13) . . ?
C2 C1B Ni1 113.8(11) . . ?
C2 C1B F1 115.2(12) . . ?
C2 C1B F2 140(2) . . ?
C12 N2 C9 117.9(3) . . ?
C1A C2 C3 117.4(3) . . ?
C1B C2 F3 124.1(12) . . ?
C1B C2 C3 105.8(11) . . ?
C1B C2 F4 107.1(9) . . ?
F3 C2 C1A 111.1(3) . . ?
F3 C2 C3 105.0(2) . . ?
F3 C2 F4 108.3(2) . . ?
F4 C2 C1A 109.4(2) . . ?
F4 C2 C3 105.2(2) . . ?
F5 C3 C2 110.0(2) . . ?
F6 C3 C2 111.9(2) . . ?
F6 C3 F5 107.4(2) . . ?
F6 C3 F7 107.2(3) . . ?
F7 C3 C2 113.0(2) . . ?
F7 C3 F5 107.1(2) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
N1 C5 C4 119.0(3) . . ?
N1 C5 C6 121.6(3) . . ?
C6 C5 C4 119.4(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.6(3) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 118.4(3) . . ?
C7 C8 C10 125.0(3) . . ?
C9 C8 C10 116.6(3) . . ?
N1 C9 C8 121.0(3) . . ?
N2 C9 N1 114.7(2) . . ?
N2 C9 C8 124.3(3) . . ?
C8 C10 H10 120.3 . . ?
C11 C10 C8 119.5(3) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(3) . . ?
C12 C11 H11 120.2 . . ?
N2 C12 C11 122.2(3) . . ?
N2 C12 C13 117.1(3) . . ?
C11 C12 C13 120.8(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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
Ni1 N1 1.914(2) . ?
Ni1 N1 1.915(2) 2_676 ?
Ni1 C1A 2.021(6) . ?
Ni1 C1A 2.021(6) 2_676 ?
Ni1 C1B 2.44(3) 2_676 ?
Ni1 C1B 2.44(3) . ?
F1 C1A 1.393(4) . ?
F1 C1B 1.61(2) . ?
N1 C5 1.321(4) . ?
N1 C9 1.391(3) . ?
C1A F2 1.384(4) . ?
C1A C2 1.508(7) . ?
C1B F2 1.336(17) . ?
C1B C2 1.11(2) . ?
N2 C9 1.347(4) . ?
N2 C12 1.329(4) . ?
C2 F3 1.348(3) . ?
C2 C3 1.548(4) . ?
C2 F4 1.355(3) . ?
C3 F5 1.338(3) . ?
C3 F6 1.324(4) . ?
C3 F7 1.328(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C5 1.499(4) . ?
C5 C6 1.421(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.356(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.406(5) . ?
C8 C9 1.406(4) . ?
C8 C10 1.413(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.364(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.420(5) . ?
C12 C13 1.489(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
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
Ni1 N1 C5 C4 -1.2(4) . . . . ?
Ni1 N1 C5 C6 179.7(2) . . . . ?
Ni1 N1 C9 N2 0.4(3) . . . . ?
Ni1 N1 C9 C8 -179.6(2) . . . . ?
Ni1 C1A C2 F3 61.8(3) . . . . ?
Ni1 C1A C2 C3 -177.4(2) . . . . ?
Ni1 C1A C2 F4 -57.7(4) . . . . ?
Ni1 C1B C2 F3 55.5(12) . . . . ?
Ni1 C1B C2 C3 176.5(6) . . . . ?
Ni1 C1B C2 F4 -71.7(12) . . . . ?
F1 C1A C2 F3 -61.7(4) . . . . ?
F1 C1A C2 C3 59.2(4) . . . . ?
F1 C1A C2 F4 178.8(3) . . . . ?
F1 C1B C2 F3 -40.5(19) . . . . ?
F1 C1B C2 C3 80.5(15) . . . . ?
F1 C1B C2 F4 -167.7(10) . . . . ?
N1 C5 C6 C7 0.5(5) . . . . ?
C1A C2 C3 F5 -176.1(3) . . . . ?
C1A C2 C3 F6 -56.8(4) . . . . ?
C1A C2 C3 F7 64.3(4) . . . . ?
C1B C2 C3 F5 175.2(10) . . . . ?
C1B C2 C3 F6 -65.5(11) . . . . ?
C1B C2 C3 F7 55.6(10) . . . . ?
F2 C1A C2 F3 -170.9(2) . . . . ?
F2 C1A C2 C3 -50.1(3) . . . . ?
F2 C1A C2 F4 69.6(3) . . . . ?
F2 C1B C2 F3 -175.5(15) . . . . ?
F2 C1B C2 C3 -54(2) . . . . ?
F2 C1B C2 F4 57(2) . . . . ?
F3 C2 C3 F5 -52.1(3) . . . . ?
F3 C2 C3 F6 67.2(3) . . . . ?
F3 C2 C3 F7 -171.7(2) . . . . ?
F4 C2 C3 F5 62.1(3) . . . . ?
F4 C2 C3 F6 -178.7(2) . . . . ?
F4 C2 C3 F7 -57.6(3) . . . . ?
C4 C5 C6 C7 -178.6(3) . . . . ?
C5 N1 C9 N2 -178.1(2) . . . . ?
C5 N1 C9 C8 1.9(4) . . . . ?
C5 C6 C7 C8 1.2(5) . . . . ?
C6 C7 C8 C9 -1.3(4) . . . . ?
C6 C7 C8 C10 178.2(3) . . . . ?
C7 C8 C9 N1 -0.2(4) . . . . ?
C7 C8 C9 N2 179.7(3) . . . . ?
C7 C8 C10 C11 -178.5(3) . . . . ?
C8 C10 C11 C12 -1.4(5) . . . . ?
C9 N1 C5 C4 177.1(3) . . . . ?
C9 N1 C5 C6 -2.1(4) . . . . ?
C9 N2 C12 C11 0.5(4) . . . . ?
C9 N2 C12 C13 -178.6(3) . . . . ?
C9 C8 C10 C11 1.0(4) . . . . ?
C10 C8 C9 N1 -179.8(3) . . . . ?
C10 C8 C9 N2 0.2(4) . . . . ?
C10 C11 C12 N2 0.6(5) . . . . ?
C10 C11 C12 C13 179.7(3) . . . . ?
C12 N2 C9 N1 179.0(3) . . . . ?
C12 N2 C9 C8 -1.0(4) . . . . ?
