#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:53:59 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267084 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/97/1559782.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_1559782
loop_
_publ_author_name
'Navarro-Huerta, Armando'
'Jellen, Marcus J.'
'Arcudia, Jessica'
'Teat, Simon J.'
'Toscano, Rubén A'
'Merino, Gabriel'
'Rodríguez-Molina, Braulio'
_publ_section_title
;
 Tailoring the cavities of hydrogen-bonded amphidynamic crystals using
 weak contacts: towards faster molecular machines.
;
_journal_issue                   6
_journal_name_full               'Chemical science'
_journal_page_first              2181
_journal_page_last               2188
_journal_paper_doi               10.1039/d0sc05899h
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         '2(C24 H13 F4 N), C6 H12 N2'
_chemical_formula_sum            'C54 H37 F8 N4'
_chemical_formula_weight         893.87
_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   mixed
_atom_sites_solution_primary     'Dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-07-21
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-07 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.554(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.6613(3)
_cell_length_b                   14.8875(6)
_cell_length_c                   21.2797(8)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.3891
_cell_measurement_theta_min      2.9744
_cell_volume                     2100.40(15)
_computing_cell_refinement       'Bruker SAINT v8.38a'
_computing_data_collection       'Bruker APEX 3'
_computing_data_reduction        'Bruker SAINT v8.38a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 with PHOTONII detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            60836
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         31.412
_diffrn_reflns_theta_min         2.420
_diffrn_source                   'Advanced Light Source beamline 12.2.1'
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 Bruker AXS Madison WI USA'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       block
_exptl_crystal_F_000             922
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Hexanes/ethyl acetate'
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.061(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         6418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0526
_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)+(0.0778P)²+0.4199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1376
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5748
_reflns_number_total             6418
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc05899h2.cif
_cod_data_source_block           ANH-BRM-2-150K
_cod_depositor_comments
;Adding full bibliography for 1559768--1559785.cif.

 Adding full bibliography for 1559768--1559785.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1559782
_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_min   0.963
_shelx_estimated_absorpt_t_max   0.989
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
F1 F -0.02751(10) 0.23637(5) 0.15421(3) 0.03550(17) Uani 1 1 d . . . . .
F2 F 0.03915(12) 0.15385(5) 0.40322(3) 0.04126(19) Uani 1 1 d . . . . .
F3 F 1.40242(10) 0.53879(5) 0.42388(4) 0.04063(18) Uani 1 1 d . . . . .
F4 F 0.77892(11) 0.68813(6) 0.53196(4) 0.0467(2) Uani 1 1 d . . . . .
C1 C 0.54467(17) 0.32993(7) 0.14345(5) 0.0289(2) Uani 1 1 d . . . . .
H1 H 0.571218 0.323706 0.100596 0.035 Uiso 1 1 calc R U . . .
C2 C 0.38123(16) 0.28752(7) 0.16589(5) 0.0274(2) Uani 1 1 d . . . . .
H2 H 0.296331 0.251196 0.137871 0.033 Uiso 1 1 calc R U . . .
C3 C 0.33635(14) 0.29650(6) 0.22928(4) 0.02344(18) Uani 1 1 d . . . . .
C4 C 0.46021(14) 0.35102(6) 0.27000(4) 0.02268(18) Uani 1 1 d . . . . .
H4 H 0.430092 0.359500 0.312332 0.027 Uiso 1 1 calc R U . . .
C5 C 0.83444(13) 0.48065(6) 0.33945(4) 0.02236(18) Uani 1 1 d . . . . .
H5 H 0.744288 0.470848 0.370740 0.027 Uiso 1 1 calc R U . . .
C6 C 1.01196(14) 0.52945(6) 0.35402(4) 0.02302(18) Uani 1 1 d . . . . .
C7 C 1.14444(14) 0.54321(6) 0.30690(5) 0.02569(19) Uani 1 1 d . . . . .
H7 H 1.266502 0.575188 0.317396 0.031 Uiso 1 1 calc R U . . .
C8 C 1.10186(15) 0.51157(7) 0.24604(5) 0.0266(2) Uani 1 1 d . . . . .
H8 H 1.191142 0.522296 0.214645 0.032 Uiso 1 1 calc R U . . .
N9 N 0.84652(14) 0.42546(6) 0.17598(4) 0.02721(18) Uani 1 1 d . . . . .
H9 H 0.898(2) 0.4326(10) 0.1385(7) 0.033 Uiso 1 1 d . U . . .
C10 C 0.66924(15) 0.38194(6) 0.18524(4) 0.02488(19) Uani 1 1 d . . . . .
C11 C 0.62746(14) 0.39289(6) 0.24869(4) 0.02210(18) Uani 1 1 d . . . . .
C12 C 0.79048(13) 0.44646(6) 0.27876(4) 0.02145(17) Uani 1 1 d . . . . .
C13 C 0.92350(14) 0.46335(6) 0.23218(4) 0.02365(18) Uani 1 1 d . . . . .
C14 C 0.16760(14) 0.24704(6) 0.25382(5) 0.02388(18) Uani 1 1 d . . . . .
C15 C -0.00749(15) 0.21959(7) 0.21727(5) 0.0276(2) Uani 1 1 d . . . . .
C16 C -0.16555(16) 0.17532(7) 0.24117(6) 0.0334(2) Uani 1 1 d . . . . .
H16 H -0.282462 0.159863 0.214195 0.040 Uiso 1 1 calc R U . . .
C17 C -0.15273(17) 0.15362(8) 0.30454(6) 0.0349(2) Uani 1 1 d . . . . .
H17 H -0.259510 0.123275 0.322174 0.042 Uiso 1 1 calc R U . . .
C18 C 0.02052(16) 0.17761(7) 0.34115(5) 0.0305(2) Uani 1 1 d . . . . .
C19 C 0.17753(15) 0.22335(7) 0.31796(5) 0.02670(19) Uani 1 1 d . . . . .
H19 H 0.293077 0.238942 0.345506 0.032 Uiso 1 1 calc R U . . .
C20 C 1.05293(14) 0.57194(6) 0.41678(4) 0.02370(18) Uani 1 1 d . . . . .
C21 C 0.89569(14) 0.61050(7) 0.44672(5) 0.0273(2) Uani 1 1 d . . . . .
H21 H 0.761269 0.607779 0.427302 0.033 Uiso 1 1 calc R U . . .
C22 C 0.93586(16) 0.65241(8) 0.50437(5) 0.0309(2) Uani 1 1 d . . . . .
C23 C 1.12798(17) 0.66017(8) 0.53482(5) 0.0329(2) Uani 1 1 d . . . . .
H23 H 1.151429 0.690649 0.574065 0.039 Uiso 1 1 calc R U . . .
C24 C 1.28509(16) 0.62190(8) 0.50606(5) 0.0331(2) Uani 1 1 d . . . . .
H24 H 1.419435 0.625632 0.525434 0.040 Uiso 1 1 calc R U . . .
C25 C 1.24474(15) 0.57837(7) 0.44911(5) 0.0281(2) Uani 1 1 d . . . . .
N31 N 0.978(2) 0.4613(8) 0.0511(5) 0.0313(11) Uani 0.5 1 d . . P A -1
C31 C 0.8334(5) 0.4342(2) 0.00143(12) 0.0460(6) Uani 0.5 1 d . . P A -1
H31A H 0.697560 0.453197 0.011398 0.055 Uiso 0.5 1 calc R U P A -1
H31B H 0.833680 0.367895 -0.001729 0.055 Uiso 0.5 1 calc R U P A -1
C32 C 0.8763(4) 0.4750(2) -0.06309(11) 0.0432(6) Uani 0.5 1 d . . P A -1
H32A H 0.901146 0.426139 -0.092909 0.052 Uiso 0.5 1 calc R U P A -1
H32B H 0.757338 0.509562 -0.081071 0.052 Uiso 0.5 1 calc R U P A -1
C33 C 0.9361(4) 0.57140(19) 0.05311(11) 0.0422(5) Uani 0.5 1 d . . P A -1
H33A H 0.796661 0.582763 0.063462 0.051 Uiso 0.5 1 calc R U P A -1
H33B H 1.030222 0.599389 0.086323 0.051 Uiso 0.5 1 calc R U P A -1
C34 C 0.9669(5) 0.61357(18) -0.01183(12) 0.0426(5) Uani 0.5 1 d . . P A -1
H34A H 1.070169 0.661535 -0.007067 0.051 Uiso 0.5 1 calc R U P A -1
H34B H 0.839076 0.639659 -0.031387 0.051 Uiso 0.5 1 calc R U P A -1
C35 C 1.1788(4) 0.4580(2) 0.03879(12) 0.0432(6) Uani 0.5 1 d . . P A -1
H35A H 1.221368 0.394420 0.037277 0.052 Uiso 0.5 1 calc R U P A -1
H35B H 1.262400 0.487373 0.073943 0.052 Uiso 0.5 1 calc R U P A -1
C36 C 1.2186(4) 0.5042(2) -0.02377(12) 0.0465(6) Uani 0.5 1 d . . P A -1
H36 H 1.348043 0.512840 -0.037995 0.056 Uiso 0.5 1 calc R U P A -1
N32 N 1.042(2) 0.5306(9) -0.0555(6) 0.042(3) Uani 0.5 1 d . . P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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 0.0065 0.0035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0185 0.0109 '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
C2 C1 C10 118.30(9) . . ?
C2 C1 H1 120.9 . . ?
C10 C1 H1 120.9 . . ?
C1 C2 C3 122.12(9) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C4 C3 C2 118.64(9) . . ?
C4 C3 C14 119.54(8) . . ?
C2 C3 C14 121.77(8) . . ?
C11 C4 C3 120.12(8) . . ?
C11 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C12 C5 C6 119.56(8) . . ?
C12 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C7 119.42(9) . . ?
C5 C6 C20 120.07(8) . . ?
C7 C6 C20 120.35(8) . . ?
C8 C7 C6 122.01(9) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C13 117.85(9) . . ?
C7 C8 H8 121.1 . . ?
C13 C8 H8 121.1 . . ?
C13 N9 C10 108.73(8) . . ?
C13 N9 H9 125.3(10) . . ?
C10 N9 H9 125.8(10) . . ?
N9 C10 C1 129.54(9) . . ?
N9 C10 C11 109.45(8) . . ?
C1 C10 C11 120.93(9) . . ?
C4 C11 C10 119.85(8) . . ?
C4 C11 C12 133.96(8) . . ?
C10 C11 C12 106.10(8) . . ?
C5 C12 C13 119.68(8) . . ?
C5 C12 C11 133.91(8) . . ?
C13 C12 C11 106.40(8) . . ?
N9 C13 C8 129.27(9) . . ?
N9 C13 C12 109.28(8) . . ?
C8 C13 C12 121.44(9) . . ?
C15 C14 C19 115.16(9) . . ?
C15 C14 C3 124.74(9) . . ?
C19 C14 C3 120.09(8) . . ?
F1 C15 C16 116.50(9) . . ?
F1 C15 C14 119.48(9) . . ?
C16 C15 C14 124.01(10) . . ?
C15 C16 C17 119.61(10) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 117.48(10) . . ?
C18 C17 H17 121.3 . . ?
C16 C17 H17 121.3 . . ?
F2 C18 C17 118.34(10) . . ?
F2 C18 C19 118.33(9) . . ?
C17 C18 C19 123.33(10) . . ?
C18 C19 C14 120.37(9) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C25 C20 C21 115.93(9) . . ?
C25 C20 C6 123.71(9) . . ?
C21 C20 C6 120.35(8) . . ?
C22 C21 C20 120.05(9) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
F4 C22 C21 118.11(9) . . ?
F4 C22 C23 118.81(10) . . ?
C21 C22 C23 123.08(10) . . ?
C22 C23 C24 117.61(10) . . ?
C22 C23 H23 121.2 . . ?
C24 C23 H23 121.2 . . ?
C25 C24 C23 119.39(9) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
F3 C25 C24 117.32(9) . . ?
F3 C25 C20 118.78(9) . . ?
C24 C25 C20 123.90(10) . . ?
C35 N31 C31 116.5(10) . . ?
C35 N31 C33 101.9(7) . . ?
C31 N31 C33 101.3(7) . . ?
N31 C31 C32 112.2(5) . . ?
N31 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
N31 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
N32 C32 C31 110.2(5) . . ?
N32 C32 H32A 109.6 . . ?
C31 C32 H32A 109.6 . . ?
N32 C32 H32B 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C34 C33 N31 109.8(4) . . ?
C34 C33 H33A 109.7 . . ?
N31 C33 H33A 109.7 . . ?
C34 C33 H33B 109.7 . . ?
N31 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C33 C34 N32 105.8(4) . . ?
C33 C34 H34A 110.6 . . ?
N32 C34 H34A 110.6 . . ?
C33 C34 H34B 110.6 . . ?
N32 C34 H34B 110.6 . . ?
H34A C34 H34B 108.7 . . ?
N31 C35 C36 113.3(4) . . ?
N31 C35 H35A 108.9 . . ?
C36 C35 H35A 108.9 . . ?
N31 C35 H35B 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
N32 C36 C35 110.2(6) . . ?
N32 C36 H36 124.9 . . ?
C35 C36 H36 124.9 . . ?
C36 N32 C32 122.0(9) . . ?
C36 N32 C34 103.4(8) . . ?
C32 N32 C34 103.4(10) . . ?
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
F1 C15 1.3590(12) . ?
F2 C18 1.3614(13) . ?
F3 C25 1.3594(12) . ?
F4 C22 1.3561(13) . ?
C1 C2 1.3830(14) . ?
C1 C10 1.3915(14) . ?
C1 H1 0.9500 . ?
C2 C3 1.4159(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.3972(13) . ?
C3 C14 1.4807(13) . ?
C4 C11 1.3904(12) . ?
C4 H4 0.9500 . ?
C5 C12 1.3927(13) . ?
C5 C6 1.3969(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.4134(13) . ?
C6 C20 1.4790(13) . ?
C7 C8 1.3815(14) . ?
C7 H7 0.9500 . ?
C8 C13 1.3950(13) . ?
C8 H8 0.9500 . ?
N9 C13 1.3756(13) . ?
N9 C10 1.3777(13) . ?
N9 H9 0.904(15) . ?
C10 C11 1.4141(13) . ?
C11 C12 1.4458(13) . ?
C12 C13 1.4146(12) . ?
C14 C15 1.3987(13) . ?
C14 C19 1.4051(14) . ?
C15 C16 1.3803(15) . ?
C16 C17 1.3812(17) . ?
C16 H16 0.9500 . ?
C17 C18 1.3756(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.3788(14) . ?
C19 H19 0.9500 . ?
C20 C25 1.3946(13) . ?
C20 C21 1.4006(13) . ?
C21 C22 1.3794(14) . ?
C21 H21 0.9500 . ?
C22 C23 1.3822(15) . ?
C23 C24 1.3850(17) . ?
C23 H23 0.9500 . ?
C24 C25 1.3776(15) . ?
C24 H24 0.9500 . ?
N31 C35 1.389(15) . ?
N31 C31 1.418(13) . ?
N31 C33 1.664(13) . ?
C31 C32 1.553(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 N32 1.376(14) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.549(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N32 1.652(16) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.544(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 N32 1.357(14) . ?
C36 H36 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N9 H9 N31 0.904(15) 2.029(19) 2.926(11) 171.4(14) . yes
N9 H9 N32 0.904(15) 1.927(19) 2.814(13) 166.3(14) 3_765 yes
C24 H24 F4 0.95 2.56 3.4273(13) 151.8 1_655 yes
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
C10 C1 C2 C3 0.85(15) . . . . ?
C1 C2 C3 C4 0.87(15) . . . . ?
C1 C2 C3 C14 -176.67(9) . . . . ?
C2 C3 C4 C11 -2.06(14) . . . . ?
C14 C3 C4 C11 175.54(8) . . . . ?
C12 C5 C6 C7 -0.12(13) . . . . ?
C12 C5 C6 C20 175.36(8) . . . . ?
C5 C6 C7 C8 1.53(14) . . . . ?
C20 C6 C7 C8 -173.94(9) . . . . ?
C6 C7 C8 C13 -1.20(14) . . . . ?
C13 N9 C10 C1 -175.86(10) . . . . ?
C13 N9 C10 C11 1.00(11) . . . . ?
C2 C1 C10 N9 175.15(10) . . . . ?
C2 C1 C10 C11 -1.40(15) . . . . ?
C3 C4 C11 C10 1.54(14) . . . . ?
C3 C4 C11 C12 -174.54(10) . . . . ?
N9 C10 C11 C4 -176.95(8) . . . . ?
C1 C10 C11 C4 0.23(14) . . . . ?
N9 C10 C11 C12 0.11(11) . . . . ?
C1 C10 C11 C12 177.29(9) . . . . ?
C6 C5 C12 C13 -1.52(13) . . . . ?
C6 C5 C12 C11 178.41(9) . . . . ?
C4 C11 C12 C5 -4.61(18) . . . . ?
C10 C11 C12 C5 178.93(10) . . . . ?
C4 C11 C12 C13 175.32(10) . . . . ?
C10 C11 C12 C13 -1.14(10) . . . . ?
C10 N9 C13 C8 178.10(10) . . . . ?
C10 N9 C13 C12 -1.75(11) . . . . ?
C7 C8 C13 N9 179.67(9) . . . . ?
C7 C8 C13 C12 -0.50(14) . . . . ?
C5 C12 C13 N9 -178.27(8) . . . . ?
C11 C12 C13 N9 1.78(10) . . . . ?
C5 C12 C13 C8 1.87(14) . . . . ?
C11 C12 C13 C8 -178.08(9) . . . . ?
C4 C3 C14 C15 154.29(9) . . . . ?
C2 C3 C14 C15 -28.18(14) . . . . ?
C4 C3 C14 C19 -26.53(13) . . . . ?
C2 C3 C14 C19 150.99(9) . . . . ?
C19 C14 C15 F1 -177.50(8) . . . . ?
C3 C14 C15 F1 1.71(14) . . . . ?
C19 C14 C15 C16 2.34(15) . . . . ?
C3 C14 C15 C16 -178.44(9) . . . . ?
F1 C15 C16 C17 178.03(10) . . . . ?
C14 C15 C16 C17 -1.82(16) . . . . ?
C15 C16 C17 C18 -0.13(16) . . . . ?
C16 C17 C18 F2 -177.59(10) . . . . ?
C16 C17 C18 C19 1.42(17) . . . . ?
F2 C18 C19 C14 178.18(9) . . . . ?
C17 C18 C19 C14 -0.83(16) . . . . ?
C15 C14 C19 C18 -1.01(14) . . . . ?
C3 C14 C19 C18 179.74(9) . . . . ?
C5 C6 C20 C25 144.02(10) . . . . ?
C7 C6 C20 C25 -40.54(14) . . . . ?
C5 C6 C20 C21 -37.39(13) . . . . ?
C7 C6 C20 C21 138.05(10) . . . . ?
C25 C20 C21 C22 0.66(14) . . . . ?
C6 C20 C21 C22 -178.04(9) . . . . ?
C20 C21 C22 F4 -179.41(10) . . . . ?
C20 C21 C22 C23 1.10(17) . . . . ?
F4 C22 C23 C24 179.04(10) . . . . ?
C21 C22 C23 C24 -1.48(17) . . . . ?
C22 C23 C24 C25 0.08(16) . . . . ?
C23 C24 C25 F3 -177.46(10) . . . . ?
C23 C24 C25 C20 1.76(17) . . . . ?
C21 C20 C25 F3 177.11(9) . . . . ?
C6 C20 C25 F3 -4.24(14) . . . . ?
C21 C20 C25 C24 -2.10(15) . . . . ?
C6 C20 C25 C24 176.55(10) . . . . ?
C35 N31 C31 C32 -45.0(9) . . . . ?
C33 N31 C31 C32 64.5(8) . . . . ?
N31 C31 C32 N32 -2.2(4) . . . . ?
C35 N31 C33 C34 61.7(7) . . . . ?
C31 N31 C33 C34 -58.8(8) . . . . ?
N31 C33 C34 N32 -3.1(3) . . . . ?
C31 N31 C35 C36 49.6(9) . . . . ?
C33 N31 C35 C36 -59.6(7) . . . . ?
N31 C35 C36 N32 -5.6(4) . . . . ?
C35 C36 N32 C32 -46.0(14) . . . . ?
C35 C36 N32 C34 69.5(7) . . . . ?
C31 C32 N32 C36 49.9(14) . . . . ?
C31 C32 N32 C34 -65.6(7) . . . . ?
C33 C34 N32 C36 -61.8(8) . . . . ?
C33 C34 N32 C32 66.3(7) . . . . ?
