#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:53:59 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267084 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/97/1559771.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_1559771
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_absolute_configuration ad
_chemical_formula_moiety         '2(C24 H13 F4 N), C6 H12 N2'
_chemical_formula_sum            'C54 H38 F8 N4'
_chemical_formula_weight         894.88
_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 space'
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-07-21
_audit_creation_method           SHELXL-20183
_audit_update_record
;
2020-08-07 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.5900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0444(4)
_cell_length_b                   13.7744(4)
_cell_length_c                   22.8418(7)
_cell_measurement_reflns_used    9235
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.9631
_cell_measurement_theta_min      2.4452
_cell_volume                     4212.2(2)
_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      200(2)
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0357
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            144945
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         30.005
_diffrn_reflns_theta_min         1.794
_diffrn_source                   'Advanced Light Source beamline 12.2.1'
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.940
_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    1.411
_exptl_crystal_description       block
_exptl_crystal_F_000             1848
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Hexanes/ethyl acetate'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Flack x determined using 9543 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1201
_refine_ls_number_reflns         22733
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0412
_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)+(0.0725P)²+0.4683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1134
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                21380
_reflns_number_total             22733
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc05899h2.cif
_cod_data_source_block           ANH-BRM-1LT-200K
_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'
_cod_database_code               1559771
_shelx_shelxl_version_number     20183
_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   0.989
_shelx_estimated_absorpt_t_max   0.997
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
F1 F -0.04726(12) 0.58410(15) 0.36072(8) 0.0615(4) Uani 1 1 d . . . . .
F2 F -0.07683(11) 0.66973(16) 0.15793(7) 0.0629(5) Uani 1 1 d . . . . .
F3 F 0.66919(14) 0.50704(17) -0.01348(7) 0.0675(5) Uani 1 1 d . . . . .
F4 F 0.37555(12) 0.69038(15) -0.06153(7) 0.0629(5) Uani 1 1 d . . . . .
C1 C 0.41851(15) 0.63812(16) 0.37923(9) 0.0357(4) Uani 1 1 d . . . . .
H1 H 0.458134 0.643127 0.420965 0.043 Uiso 1 1 calc R U . . .
C2 C 0.31544(15) 0.63728(16) 0.36319(8) 0.0337(4) Uani 1 1 d . . . . .
H2 H 0.284353 0.642839 0.394649 0.040 Uiso 1 1 calc R U . . .
C3 C 0.25471(13) 0.62845(14) 0.30161(8) 0.0291(3) Uani 1 1 d . . . . .
C4 C 0.30024(13) 0.62185(14) 0.25550(8) 0.0285(3) Uani 1 1 d . . . . .
H4 H 0.260441 0.615307 0.213896 0.034 Uiso 1 1 calc R U . . .
C5 C 0.46193(13) 0.61663(14) 0.17184(8) 0.0290(3) Uani 1 1 d . . . . .
H5 H 0.397200 0.614607 0.142814 0.035 Uiso 1 1 calc R U . . .
C6 C 0.54688(13) 0.61549(14) 0.15208(8) 0.0294(3) Uani 1 1 d . . . . .
C7 C 0.64251(13) 0.61986(16) 0.19587(8) 0.0323(4) Uani 1 1 d . . . . .
H7 H 0.699899 0.619669 0.182068 0.039 Uiso 1 1 calc R U . . .
C8 C 0.65504(13) 0.62439(16) 0.25817(9) 0.0333(4) Uani 1 1 d . . . . .
H8 H 0.719846 0.627202 0.287068 0.040 Uiso 1 1 calc R U . . .
N9 N 0.56237(12) 0.63155(14) 0.33591(7) 0.0337(3) Uani 1 1 d . . . . .
H9 H 0.612(2) 0.631(2) 0.3716(12) 0.040 Uiso 1 1 d . U . . .
C10 C 0.46246(13) 0.63139(14) 0.33231(8) 0.0301(3) Uani 1 1 d . . . . .
C11 C 0.40360(13) 0.62477(14) 0.26997(8) 0.0279(3) Uani 1 1 d . . . . .
C12 C 0.47303(12) 0.62076(14) 0.23444(8) 0.0271(3) Uani 1 1 d . . . . .
C13 C 0.57000(13) 0.62472(14) 0.27736(8) 0.0292(3) Uani 1 1 d . . . . .
C14 C 0.14439(13) 0.62725(14) 0.28725(8) 0.0290(3) Uani 1 1 d . . . . .
C15 C 0.09833(15) 0.60505(16) 0.33190(9) 0.0354(4) Uani 1 1 d . . . . .
H15 H 0.137614 0.589770 0.372587 0.043 Uiso 1 1 calc R U . . .
C16 C -0.00426(16) 0.60544(18) 0.31664(10) 0.0393(4) Uani 1 1 d . . . . .
C17 C -0.06640(15) 0.62663(18) 0.25886(11) 0.0410(4) Uani 1 1 d . . . . .
H17 H -0.137071 0.626937 0.249456 0.049 Uiso 1 1 calc R U . . .
C18 C -0.01917(16) 0.64733(17) 0.21568(10) 0.0399(4) Uani 1 1 d . . . . .
C19 C 0.08287(15) 0.64894(16) 0.22806(9) 0.0356(4) Uani 1 1 d . . . . .
H19 H 0.111515 0.664722 0.196539 0.043 Uiso 1 1 calc R U . . .
C20 C 0.53815(14) 0.61071(15) 0.08595(8) 0.0312(3) Uani 1 1 d . . . . .
C21 C 0.60943(17) 0.56077(17) 0.06610(10) 0.0376(4) Uani 1 1 d . . . . .
H21 H 0.664053 0.529643 0.095019 0.045 Uiso 1 1 calc R U . . .
C22 C 0.59990(19) 0.5570(2) 0.00436(11) 0.0449(5) Uani 1 1 d . . . . .
C23 C 0.52272(19) 0.6004(2) -0.04005(10) 0.0467(5) Uani 1 1 d . . . . .
H23 H 0.517446 0.597053 -0.082457 0.056 Uiso 1 1 calc R U . . .
C24 C 0.45421(17) 0.64851(19) -0.01926(10) 0.0429(5) Uani 1 1 d . . . . .
C25 C 0.45872(15) 0.65582(17) 0.04196(9) 0.0369(4) Uani 1 1 d . . . . .
H25 H 0.409142 0.690596 0.053862 0.044 Uiso 1 1 calc R U . . .
N31 N 0.71148(12) 0.61080(14) 0.45170(7) 0.0337(3) Uani 1 1 d . . . . .
C31 C 0.81009(14) 0.60969(18) 0.44197(8) 0.0354(4) Uani 1 1 d . . . . .
H31A H 0.817539 0.667642 0.418098 0.043 Uiso 1 1 calc R U . . .
H31B H 0.816402 0.551230 0.418200 0.043 Uiso 1 1 calc R U . . .
C32 C 0.89254(14) 0.60927(18) 0.50421(9) 0.0370(4) Uani 1 1 d . . . . .
H32A H 0.935517 0.551459 0.506851 0.044 Uiso 1 1 calc R U . . .
H32B H 0.934763 0.667801 0.507538 0.044 Uiso 1 1 calc R U . . .
C33 C 0.70153(19) 0.52415(18) 0.48651(12) 0.0453(5) Uani 1 1 d . . . . .
H33A H 0.705819 0.465329 0.462527 0.054 Uiso 1 1 calc R U . . .
H33B H 0.635436 0.524392 0.493661 0.054 Uiso 1 1 calc R U . . .
C34 C 0.78435(19) 0.52161(17) 0.54842(10) 0.0422(5) Uani 1 1 d . . . . .
H34A H 0.754037 0.519898 0.582309 0.051 Uiso 1 1 calc R U . . .
H34B H 0.824993 0.462143 0.550957 0.051 Uiso 1 1 calc R U . . .
C35 C 0.70428(17) 0.69706(17) 0.48810(10) 0.0399(4) Uani 1 1 d . . . . .
H35A H 0.637587 0.699169 0.494390 0.048 Uiso 1 1 calc R U . . .
H35B H 0.712210 0.756406 0.465575 0.048 Uiso 1 1 calc R U . . .
C36 C 0.78582(16) 0.69426(16) 0.55087(10) 0.0366(4) Uani 1 1 d . . . . .
H36A H 0.827551 0.753436 0.555980 0.044 Uiso 1 1 calc R U . . .
H36B H 0.754258 0.692901 0.584189 0.044 Uiso 1 1 calc R U . . .
N32 N 0.84881(12) 0.60785(14) 0.55501(7) 0.0342(3) Uani 1 1 d . . . . .
F41 F 1.62257(12) 0.58356(17) 0.63662(8) 0.0689(5) Uani 1 1 d . . . . .
F42 F 1.65849(11) 0.64732(16) 0.84283(7) 0.0650(5) Uani 1 1 d . . . . .
F43 F 0.89346(16) 0.5912(2) 1.01743(9) 0.0834(7) Uani 1 1 d . . . . .
F44 F 1.21220(17) 0.7289(2) 1.05824(8) 0.0900(7) Uani 1 1 d . . . . .
C41 C 1.15992(15) 0.62513(18) 0.62154(8) 0.0364(4) Uani 1 1 d . . . . .
H41 H 1.120271 0.624753 0.579684 0.044 Uiso 1 1 calc R U . . .
C42 C 1.26291(15) 0.62675(17) 0.63743(8) 0.0349(4) Uani 1 1 d . . . . .
H42 H 1.293656 0.629498 0.605695 0.042 Uiso 1 1 calc R U . . .
C43 C 1.32403(13) 0.62449(14) 0.69895(8) 0.0283(3) Uani 1 1 d . . . . .
C44 C 1.27860(13) 0.62341(14) 0.74569(8) 0.0276(3) Uani 1 1 d . . . . .
H44 H 1.318495 0.621620 0.787484 0.033 Uiso 1 1 calc R U . . .
C45 C 1.11614(14) 0.63267(14) 0.82918(8) 0.0298(3) Uani 1 1 d . . . . .
H45 H 1.180734 0.631904 0.858387 0.036 Uiso 1 1 calc R U . . .
C46 C 1.03134(15) 0.63897(15) 0.84876(8) 0.0328(4) Uani 1 1 d . . . . .
C47 C 0.93602(15) 0.63956(17) 0.80470(9) 0.0370(4) Uani 1 1 d . . . . .
H47 H 0.878594 0.644546 0.818268 0.044 Uiso 1 1 calc R U . . .
C48 C 0.92349(14) 0.63313(17) 0.74245(9) 0.0358(4) Uani 1 1 d . . . . .
H48 H 0.858754 0.632802 0.713391 0.043 Uiso 1 1 calc R U . . .
N49 N 1.01618(12) 0.62489(14) 0.66501(7) 0.0338(3) Uani 1 1 d . . . . .
H49 H 0.967(2) 0.623(2) 0.6329(13) 0.041 Uiso 1 1 d . U . . .
C50 C 1.11577(13) 0.62405(15) 0.66848(8) 0.0301(3) Uani 1 1 d . . . . .
C51 C 1.17514(13) 0.62496(13) 0.73094(8) 0.0271(3) Uani 1 1 d . . . . .
C52 C 1.10569(13) 0.62752(14) 0.76664(8) 0.0278(3) Uani 1 1 d . . . . .
C53 C 1.00903(13) 0.62715(14) 0.72373(8) 0.0297(3) Uani 1 1 d . . . . .
C54 C 1.43457(13) 0.62286(14) 0.71338(8) 0.0283(3) Uani 1 1 d . . . . .
C55 C 1.47917(15) 0.60436(17) 0.66727(9) 0.0361(4) Uani 1 1 d . . . . .
H55 H 1.439154 0.593312 0.626143 0.043 Uiso 1 1 calc R U . . .
C56 C 1.58203(17) 0.60243(19) 0.68247(11) 0.0419(5) Uani 1 1 d . . . . .
C57 C 1.64504(15) 0.61652(18) 0.74021(11) 0.0415(4) Uani 1 1 d . . . . .
H57 H 1.715632 0.614912 0.749176 0.050 Uiso 1 1 calc R U . . .
C58 C 1.59924(15) 0.63322(18) 0.78457(10) 0.0397(4) Uani 1 1 d . . . . .
C59 C 1.49773(15) 0.63844(16) 0.77309(9) 0.0351(4) Uani 1 1 d . . . . .
H59 H 1.470400 0.652537 0.805437 0.042 Uiso 1 1 calc R U . . .
C60 C 1.03923(16) 0.64654(17) 0.91498(9) 0.0378(4) Uani 1 1 d . . . . .
C61 C 0.96121(19) 0.6149(2) 0.93642(10) 0.0478(6) Uani 1 1 d . . . . .
H61 H 0.902541 0.587689 0.908833 0.057 Uiso 1 1 calc R U . . .
C62 C 0.9703(2) 0.6236(3) 0.99810(12) 0.0595(8) Uani 1 1 d . . . . .
C63 C 1.0525(3) 0.6618(3) 1.04043(12) 0.0694(10) Uani 1 1 d . . . . .
H63 H 1.056874 0.667542 1.082596 0.083 Uiso 1 1 calc R U . . .
C64 C 1.1286(2) 0.6913(3) 1.01816(11) 0.0617(8) Uani 1 1 d . . . . .
C65 C 1.1246(2) 0.6859(2) 0.95703(10) 0.0472(5) Uani 1 1 d . . . . .
H65 H 1.178711 0.708354 0.943836 0.057 Uiso 1 1 calc R U . . .
F71 F 0.92921(13) 0.4080(3) 0.85500(10) 0.0990(9) Uani 1 1 d . . . . .
F72 F 0.75884(13) 0.36305(15) 0.64740(8) 0.0607(4) Uani 1 1 d . . . . .
F73 F -0.17112(11) 0.27569(16) 0.48345(8) 0.0668(5) Uani 1 1 d . . . . .
F74 F 0.08873(14) 0.42832(14) 0.42933(7) 0.0600(4) Uani 1 1 d . . . . .
C71 C 0.48140(16) 0.3802(2) 0.87088(9) 0.0404(5) Uani 1 1 d . . . . .
H71 H 0.483059 0.381979 0.912750 0.049 Uiso 1 1 calc R U . . .
C72 C 0.56850(15) 0.37982(18) 0.85482(9) 0.0383(4) Uani 1 1 d . . . . .
H72 H 0.630607 0.381720 0.886447 0.046 Uiso 1 1 calc R U . . .
C73 C 0.56865(13) 0.37674(14) 0.79292(8) 0.0291(3) Uani 1 1 d . . . . .
C74 C 0.47735(13) 0.37355(14) 0.74682(8) 0.0282(3) Uani 1 1 d . . . . .
H74 H 0.475828 0.371299 0.704978 0.034 Uiso 1 1 calc R U . . .
C75 C 0.23222(14) 0.36656(15) 0.66400(8) 0.0293(3) Uani 1 1 d . . . . .
H75 H 0.267755 0.364088 0.634629 0.035 Uiso 1 1 calc R U . . .
C76 C 0.12798(14) 0.36554(15) 0.64478(8) 0.0301(3) Uani 1 1 d . . . . .
C77 C 0.07683(14) 0.37061(16) 0.68918(9) 0.0342(4) Uani 1 1 d . . . . .
H77 H 0.005876 0.371359 0.675752 0.041 Uiso 1 1 calc R U . . .
C78 C 0.12578(15) 0.37451(17) 0.75123(9) 0.0349(4) Uani 1 1 d . . . . .
H78 H 0.089885 0.377298 0.780401 0.042 Uiso 1 1 calc R U . . .
N79 N 0.29534(13) 0.37828(16) 0.82795(7) 0.0366(4) Uani 1 1 d . . . . .
H79 H 0.280(2) 0.382(2) 0.8631(13) 0.044 Uiso 1 1 d . U . . .
C80 C 0.39101(15) 0.37779(16) 0.82402(8) 0.0321(4) Uani 1 1 d . . . . .
C81 C 0.38822(13) 0.37364(14) 0.76175(8) 0.0279(3) Uani 1 1 d . . . . .
C82 C 0.28389(13) 0.37123(14) 0.72644(8) 0.0276(3) Uani 1 1 d . . . . .
C83 C 0.23003(14) 0.37422(15) 0.76975(8) 0.0306(3) Uani 1 1 d . . . . .
C84 C 0.66477(14) 0.37819(14) 0.77862(9) 0.0301(3) Uani 1 1 d . . . . .
C85 C 0.75515(16) 0.3914(2) 0.82458(11) 0.0455(5) Uani 1 1 d . . . . .
H85 H 0.756442 0.398020 0.866208 0.055 Uiso 1 1 calc R U . . .
C86 C 0.84265(17) 0.3948(3) 0.80913(13) 0.0557(7) Uani 1 1 d . . . . .
C87 C 0.84775(17) 0.3864(2) 0.75085(13) 0.0493(6) Uani 1 1 d . . . . .
H87 H 0.909298 0.389792 0.741683 0.059 Uiso 1 1 calc R U . . .
C88 C 0.75816(17) 0.37287(17) 0.70607(10) 0.0396(4) Uani 1 1 d . . . . .
C89 C 0.66829(16) 0.36820(17) 0.71829(9) 0.0370(4) Uani 1 1 d . . . . .
H89 H 0.608368 0.358150 0.685721 0.044 Uiso 1 1 calc R U . . .
C90 C 0.06971(14) 0.36030(15) 0.57888(8) 0.0319(4) Uani 1 1 d . . . . .
C91 C -0.02538(16) 0.31777(17) 0.56085(10) 0.0386(4) Uani 1 1 d . . . . .
H91 H -0.052458 0.290494 0.590562 0.046 Uiso 1 1 calc R U . . .
C92 C -0.07920(17) 0.3161(2) 0.49926(11) 0.0459(5) Uani 1 1 d . . . . .
C93 C -0.04435(19) 0.3519(2) 0.45357(10) 0.0487(6) Uani 1 1 d . . . . .
H93 H -0.082496 0.348935 0.411452 0.058 Uiso 1 1 calc R U . . .
C94 C 0.04936(18) 0.39222(18) 0.47278(10) 0.0431(5) Uani 1 1 d . . . . .
C95 C 0.10757(16) 0.39871(16) 0.53357(9) 0.0368(4) Uani 1 1 d . . . . .
H95 H 0.171569 0.428442 0.544301 0.044 Uiso 1 1 calc R U . . .
N101 N 0.25514(12) 0.37329(15) 0.94265(7) 0.0354(3) Uani 1 1 d . . . . .
C101 C 0.14705(16) 0.3859(2) 0.93373(9) 0.0414(5) Uani 1 1 d . . . . .
H101 H 0.109638 0.330646 0.909873 0.050 Uiso 1 1 calc R U . . .
H102 H 0.123327 0.446254 0.910277 0.050 Uiso 1 1 calc R U . . .
C102 C 0.12765(16) 0.3915(2) 0.99658(10) 0.0426(5) Uani 1 1 d . . . . .
H103 H 0.095753 0.454319 1.000340 0.051 Uiso 1 1 calc R U . . .
H104 H 0.081570 0.338786 0.999792 0.051 Uiso 1 1 calc R U . . .
C103 C 0.2874(2) 0.2834(2) 0.97659(12) 0.0487(5) Uani 1 1 d . . . . .
H105 H 0.359377 0.272807 0.982303 0.058 Uiso 1 1 calc R U . . .
H106 H 0.249928 0.227971 0.952944 0.058 Uiso 1 1 calc R U . . .
C104 C 0.2691(2) 0.2888(2) 1.03980(11) 0.0474(5) Uani 1 1 d . . . . .
H107 H 0.224677 0.234961 1.043672 0.057 Uiso 1 1 calc R U . . .
H108 H 0.333335 0.281588 1.072757 0.057 Uiso 1 1 calc R U . . .
C105 C 0.30764(19) 0.4554(2) 0.97814(11) 0.0473(5) Uani 1 1 d . . . . .
H109 H 0.284217 0.516271 0.955307 0.057 Uiso 1 1 calc R U . . .
H110 H 0.380123 0.449023 0.983926 0.057 Uiso 1 1 calc R U . . .
C106 C 0.28957(19) 0.46034(19) 1.04116(10) 0.0445(5) Uani 1 1 d . . . . .
H111 H 0.354014 0.454566 1.074101 0.053 Uiso 1 1 calc R U . . .
H112 H 0.259426 0.523736 1.045798 0.053 Uiso 1 1 calc R U . . .
N102 N 0.22302(13) 0.38206(15) 1.04681(7) 0.0358(3) Uani 1 1 d . . . . .
F111 F -0.46128(10) 0.33051(14) 1.13668(7) 0.0565(4) Uani 1 1 d . . . . .
F112 F -0.29172(12) 0.40854(14) 1.34111(7) 0.0560(4) Uani 1 1 d . . . . .
F113 F 0.63099(12) 0.2808(2) 1.50603(9) 0.0804(7) Uani 1 1 d . . . . .
F114 F 0.37655(16) 0.45479(16) 1.55216(7) 0.0716(5) Uani 1 1 d . . . . .
C111 C -0.01805(16) 0.40758(17) 1.11646(8) 0.0361(4) Uani 1 1 d . . . . .
H113 H -0.020376 0.417704 1.074911 0.043 Uiso 1 1 calc R U . . .
C112 C -0.10462(15) 0.40489(16) 1.13323(9) 0.0344(4) Uani 1 1 d . . . . .
H114 H -0.166882 0.414645 1.102595 0.041 Uiso 1 1 calc R U . . .
C113 C -0.10364(13) 0.38807(14) 1.19462(8) 0.0287(3) Uani 1 1 d . . . . .
C114 C -0.01211(13) 0.37804(14) 1.23987(8) 0.0278(3) Uani 1 1 d . . . . .
H115 H -0.009829 0.367819 1.281406 0.033 Uiso 1 1 calc R U . . .
C115 C 0.23182(13) 0.36946(14) 1.32132(8) 0.0274(3) Uani 1 1 d . . . . .
H116 H 0.196185 0.365650 1.350588 0.033 Uiso 1 1 calc R U . . .
C116 C 0.33636(13) 0.36867(14) 1.34047(8) 0.0289(3) Uani 1 1 d . . . . .
C117 C 0.38752(14) 0.37366(17) 1.29605(9) 0.0343(4) Uani 1 1 d . . . . .
H117 H 0.458470 0.372581 1.309368 0.041 Uiso 1 1 calc R U . . .
C118 C 0.33812(15) 0.38008(17) 1.23383(9) 0.0344(4) Uani 1 1 d . . . . .
H118 H 0.373853 0.383077 1.204585 0.041 Uiso 1 1 calc R U . . .
N119 N 0.16842(13) 0.39415(14) 1.15763(7) 0.0348(4) Uani 1 1 d . . . . .
H119 H 0.181(2) 0.391(2) 1.1245(13) 0.042 Uiso 1 1 d . U . . .
C120 C 0.07254(14) 0.39506(14) 1.16202(8) 0.0308(4) Uani 1 1 d . . . . .
C121 C 0.07591(13) 0.38301(14) 1.22417(8) 0.0272(3) Uani 1 1 d . . . . .
C122 C 0.18071(13) 0.37590(14) 1.25898(8) 0.0266(3) Uani 1 1 d . . . . .
C123 C 0.23472(14) 0.38197(15) 1.21568(8) 0.0296(3) Uani 1 1 d . . . . .
C124 C -0.19910(13) 0.38112(14) 1.20983(8) 0.0293(3) Uani 1 1 d . . . . .
C125 C -0.28815(15) 0.35671(15) 1.16511(9) 0.0333(4) Uani 1 1 d . . . . .
H125 H -0.288781 0.342968 1.124240 0.040 Uiso 1 1 calc R U . . .
C126 C -0.37477(16) 0.35287(16) 1.18106(10) 0.0385(4) Uani 1 1 d . . . . .
C127 C -0.38002(16) 0.36857(18) 1.23951(11) 0.0403(4) Uani 1 1 d . . . . .
H127 H -0.440959 0.364183 1.249330 0.048 Uiso 1 1 calc R U . . .
C128 C -0.29094(17) 0.39103(17) 1.28262(10) 0.0383(4) Uani 1 1 d . . . . .
C129 C -0.20156(15) 0.39902(15) 1.26991(9) 0.0332(4) Uani 1 1 d . . . . .
H129 H -0.142352 0.416398 1.301298 0.040 Uiso 1 1 calc R U . . .
C130 C 0.39410(14) 0.36703(15) 1.40638(8) 0.0314(4) Uani 1 1 d . . . . .
C131 C 0.48720(16) 0.32160(19) 1.42623(10) 0.0406(5) Uani 1 1 d . . . . .
H131 H 0.513339 0.288911 1.397825 0.049 Uiso 1 1 calc R U . . .
C132 C 0.54073(17) 0.3249(2) 1.48787(11) 0.0500(6) Uani 1 1 d . . . . .
C133 C 0.50759(19) 0.3689(2) 1.53168(10) 0.0539(7) Uani 1 1 d . . . . .
H133 H 0.545971 0.370031 1.573785 0.065 Uiso 1 1 calc R U . . .
C134 C 0.4147(2) 0.41145(19) 1.51061(10) 0.0464(5) Uani 1 1 d . . . . .
C135 C 0.35738(17) 0.41253(16) 1.44986(9) 0.0377(4) Uani 1 1 d . . . . .
H135 H 0.294053 0.443641 1.437744 0.045 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 0.0034 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 117.90(17) . . ?
C2 C1 H1 121.0 . . ?
C10 C1 H1 121.0 . . ?
C1 C2 C3 122.26(18) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C4 C3 C2 118.83(17) . . ?
C4 C3 C14 121.36(16) . . ?
C2 C3 C14 119.80(17) . . ?
C11 C4 C3 120.31(16) . . ?
C11 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C12 C5 C6 119.39(15) . . ?
C12 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C7 119.51(16) . . ?
C5 C6 C20 120.98(16) . . ?
C7 C6 C20 119.50(16) . . ?
C8 C7 C6 121.94(17) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C13 118.07(16) . . ?
C7 C8 H8 121.0 . . ?
C13 C8 H8 121.0 . . ?
C13 N9 C10 108.55(15) . . ?
C13 N9 H9 128.0(18) . . ?
C10 N9 H9 123.3(18) . . ?
N9 C10 C1 129.28(16) . . ?
N9 C10 C11 109.50(16) . . ?
C1 C10 C11 121.20(17) . . ?
C4 C11 C10 119.45(17) . . ?
C4 C11 C12 134.35(16) . . ?
C10 C11 C12 106.19(15) . . ?
C5 C12 C13 119.85(16) . . ?
C5 C12 C11 133.86(15) . . ?
C13 C12 C11 106.27(14) . . ?
N9 C13 C8 129.24(16) . . ?
N9 C13 C12 109.49(16) . . ?
C8 C13 C12 121.23(16) . . ?
C15 C14 C19 117.73(18) . . ?
C15 C14 C3 121.61(17) . . ?
C19 C14 C3 120.66(17) . . ?
C16 C15 C14 119.65(19) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
F1 C16 C17 117.61(19) . . ?
F1 C16 C15 118.6(2) . . ?
C17 C16 C15 123.8(2) . . ?
C18 C17 C16 115.38(19) . . ?
C18 C17 H17 122.3 . . ?
C16 C17 H17 122.3 . . ?
F2 C18 C19 118.3(2) . . ?
F2 C18 C17 117.94(19) . . ?
C19 C18 C17 123.7(2) . . ?
C18 C19 C14 119.76(19) . . ?
C18 C19 H19 120.1 . . ?
C14 C19 H19 120.1 . . ?
C21 C20 C25 118.59(18) . . ?
C21 C20 C6 120.42(17) . . ?
C25 C20 C6 120.99(18) . . ?
C22 C21 C20 119.5(2) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
F3 C22 C21 118.2(2) . . ?
F3 C22 C23 118.5(2) . . ?
C21 C22 C23 123.3(2) . . ?
C24 C23 C22 115.8(2) . . ?
C24 C23 H23 122.1 . . ?
C22 C23 H23 122.1 . . ?
F4 C24 C23 117.8(2) . . ?
F4 C24 C25 117.8(2) . . ?
C23 C24 C25 124.4(2) . . ?
C24 C25 C20 118.4(2) . . ?
C24 C25 H25 120.8 . . ?
C20 C25 H25 120.8 . . ?
C33 N31 C31 108.84(18) . . ?
C33 N31 C35 108.50(17) . . ?
C31 N31 C35 108.86(17) . . ?
N31 C31 C32 109.96(15) . . ?
N31 C31 H31A 109.7 . . ?
C32 C31 H31A 109.7 . . ?
N31 C31 H31B 109.7 . . ?
C32 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
N32 C32 C31 110.64(15) . . ?
N32 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 . . ?
N32 C32 H32B 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
N31 C33 C34 110.40(17) . . ?
N31 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
N31 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
N32 C34 C33 110.27(17) . . ?
N32 C34 H34A 109.6 . . ?
C33 C34 H34A 109.6 . . ?
N32 C34 H34B 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
N31 C35 C36 110.30(16) . . ?
N31 C35 H35A 109.6 . . ?
C36 C35 H35A 109.6 . . ?
N31 C35 H35B 109.6 . . ?
C36 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
N32 C36 C35 110.11(16) . . ?
N32 C36 H36A 109.6 . . ?
C35 C36 H36A 109.6 . . ?
N32 C36 H36B 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.2 . . ?
C32 N32 C36 109.03(17) . . ?
C32 N32 C34 108.72(17) . . ?
C36 N32 C34 107.89(16) . . ?
C42 C41 C50 118.23(17) . . ?
C42 C41 H41 120.9 . . ?
C50 C41 H41 120.9 . . ?
C41 C42 C43 122.41(17) . . ?
C41 C42 H42 118.8 . . ?
C43 C42 H42 118.8 . . ?
C44 C43 C42 118.71(16) . . ?
C44 C43 C54 121.14(15) . . ?
C42 C43 C54 120.15(16) . . ?
C51 C44 C43 119.96(15) . . ?
C51 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C52 C45 C46 119.75(16) . . ?
C52 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C47 119.29(17) . . ?
C45 C46 C60 121.47(17) . . ?
C47 C46 C60 119.24(18) . . ?
C48 C47 C46 122.15(18) . . ?
C48 C47 H47 118.9 . . ?
C46 C47 H47 118.9 . . ?
C47 C48 C53 117.76(17) . . ?
C47 C48 H48 121.1 . . ?
C53 C48 H48 121.1 . . ?
C53 N49 C50 108.45(15) . . ?
C53 N49 H49 125.0(19) . . ?
C50 N49 H49 126.5(19) . . ?
N49 C50 C41 129.58(16) . . ?
N49 C50 C51 109.62(15) . . ?
C41 C50 C51 120.77(17) . . ?
C44 C51 C50 119.85(16) . . ?
C44 C51 C52 134.17(16) . . ?
C50 C51 C52 105.98(15) . . ?
C45 C52 C53 119.50(16) . . ?
C45 C52 C51 134.29(16) . . ?
C53 C52 C51 106.17(15) . . ?
N49 C53 C48 128.62(16) . . ?
N49 C53 C52 109.77(16) . . ?
C48 C53 C52 121.54(16) . . ?
C59 C54 C55 117.66(17) . . ?
C59 C54 C43 121.67(16) . . ?
C55 C54 C43 120.67(16) . . ?
C56 C55 C54 119.07(19) . . ?
C56 C55 H55 120.5 . . ?
C54 C55 H55 120.5 . . ?
F41 C56 C57 118.2(2) . . ?
F41 C56 C55 117.4(2) . . ?
C57 C56 C55 124.4(2) . . ?
C56 C57 C58 115.22(19) . . ?
C56 C57 H57 122.4 . . ?
C58 C57 H57 122.4 . . ?
F42 C58 C59 118.4(2) . . ?
F42 C58 C57 117.61(19) . . ?
C59 C58 C57 124.0(2) . . ?
C58 C59 C54 119.60(19) . . ?
C58 C59 H59 120.2 . . ?
C54 C59 H59 120.2 . . ?
C61 C60 C65 118.7(2) . . ?
C61 C60 C46 120.6(2) . . ?
C65 C60 C46 120.7(2) . . ?
C62 C61 C60 119.3(3) . . ?
C62 C61 H61 120.3 . . ?
C60 C61 H61 120.3 . . ?
F43 C62 C63 118.7(2) . . ?
F43 C62 C61 117.7(3) . . ?
C63 C62 C61 123.6(3) . . ?
C62 C63 C64 115.9(2) . . ?
C62 C63 H63 122.1 . . ?
C64 C63 H63 122.1 . . ?
F44 C64 C63 118.3(2) . . ?
F44 C64 C65 117.8(3) . . ?
C63 C64 C65 123.9(3) . . ?
C64 C65 C60 118.6(3) . . ?
C64 C65 H65 120.7 . . ?
C60 C65 H65 120.7 . . ?
C72 C71 C80 118.14(17) . . ?
C72 C71 H71 120.9 . . ?
C80 C71 H71 120.9 . . ?
C71 C72 C73 122.35(18) . . ?
C71 C72 H72 118.8 . . ?
C73 C72 H72 118.8 . . ?
C74 C73 C72 118.52(17) . . ?
C74 C73 C84 121.72(16) . . ?
C72 C73 C84 119.76(17) . . ?
C73 C74 C81 120.33(16) . . ?
C73 C74 H74 119.8 . . ?
C81 C74 H74 119.8 . . ?
C82 C75 C76 119.67(16) . . ?
C82 C75 H75 120.2 . . ?
C76 C75 H75 120.2 . . ?
C75 C76 C77 119.14(17) . . ?
C75 C76 C90 121.65(16) . . ?
C77 C76 C90 119.20(17) . . ?
C78 C77 C76 122.53(18) . . ?
C78 C77 H77 118.7 . . ?
C76 C77 H77 118.7 . . ?
C77 C78 C83 117.61(17) . . ?
C77 C78 H78 121.2 . . ?
C83 C78 H78 121.2 . . ?
C83 N79 C80 108.53(15) . . ?
C83 N79 H79 127.1(18) . . ?
C80 N79 H79 124.3(18) . . ?
N79 C80 C71 129.24(17) . . ?
N79 C80 C81 109.64(16) . . ?
C71 C80 C81 121.12(18) . . ?
C74 C81 C80 119.54(17) . . ?
C74 C81 C82 134.30(16) . . ?
C80 C81 C82 106.16(15) . . ?
C75 C82 C83 119.59(16) . . ?
C75 C82 C81 134.43(16) . . ?
C83 C82 C81 105.97(15) . . ?
N79 C83 C78 128.87(17) . . ?
N79 C83 C82 109.70(16) . . ?
C78 C83 C82 121.42(16) . . ?
C85 C84 C89 117.33(19) . . ?
C85 C84 C73 121.26(18) . . ?
C89 C84 C73 121.40(17) . . ?
C86 C85 C84 119.4(2) . . ?
C86 C85 H85 120.3 . . ?
C84 C85 H85 120.3 . . ?
F71 C86 C87 117.9(2) . . ?
F71 C86 C85 117.9(3) . . ?
C87 C86 C85 124.3(2) . . ?
C86 C87 C88 115.7(2) . . ?
C86 C87 H87 122.2 . . ?
C88 C87 H87 122.2 . . ?
F72 C88 C87 118.2(2) . . ?
F72 C88 C89 118.7(2) . . ?
C87 C88 C89 123.1(2) . . ?
C88 C89 C84 120.2(2) . . ?
C88 C89 H89 119.9 . . ?
C84 C89 H89 119.9 . . ?
C91 C90 C95 118.75(18) . . ?
C91 C90 C76 120.24(18) . . ?
C95 C90 C76 121.00(18) . . ?
C92 C91 C90 119.1(2) . . ?
C92 C91 H91 120.5 . . ?
C90 C91 H91 120.5 . . ?
F73 C92 C93 118.5(2) . . ?
F73 C92 C91 117.6(2) . . ?
C93 C92 C91 123.9(2) . . ?
C92 C93 C94 115.5(2) . . ?
C92 C93 H93 122.3 . . ?
C94 C93 H93 122.3 . . ?
F74 C94 C93 118.3(2) . . ?
F74 C94 C95 117.3(2) . . ?
C93 C94 C95 124.4(2) . . ?
C94 C95 C90 118.4(2) . . ?
C94 C95 H95 120.8 . . ?
C90 C95 H95 120.8 . . ?
C105 N101 C103 109.85(18) . . ?
C105 N101 C101 108.12(19) . . ?
C103 N101 C101 108.32(19) . . ?
N101 C101 C102 109.89(16) . . ?
N101 C101 H101 109.7 . . ?
C102 C101 H101 109.7 . . ?
N101 C101 H102 109.7 . . ?
C102 C101 H102 109.7 . . ?
H101 C101 H102 108.2 . . ?
N102 C102 C101 110.11(16) . . ?
N102 C102 H103 109.6 . . ?
C101 C102 H103 109.6 . . ?
N102 C102 H104 109.6 . . ?
C101 C102 H104 109.6 . . ?
H103 C102 H104 108.2 . . ?
N101 C103 C104 110.10(19) . . ?
N101 C103 H105 109.6 . . ?
C104 C103 H105 109.6 . . ?
N101 C103 H106 109.6 . . ?
C104 C103 H106 109.6 . . ?
H105 C103 H106 108.2 . . ?
N102 C104 C103 110.35(18) . . ?
N102 C104 H107 109.6 . . ?
C103 C104 H107 109.6 . . ?
N102 C104 H108 109.6 . . ?
C103 C104 H108 109.6 . . ?
H107 C104 H108 108.1 . . ?
N101 C105 C106 110.92(18) . . ?
N101 C105 H109 109.5 . . ?
C106 C105 H109 109.5 . . ?
N101 C105 H110 109.5 . . ?
C106 C105 H110 109.5 . . ?
H109 C105 H110 108.0 . . ?
N102 C106 C105 109.99(18) . . ?
N102 C106 H111 109.7 . . ?
C105 C106 H111 109.7 . . ?
N102 C106 H112 109.7 . . ?
C105 C106 H112 109.7 . . ?
H111 C106 H112 108.2 . . ?
C106 N102 C104 108.77(18) . . ?
C106 N102 C102 108.65(18) . . ?
C104 N102 C102 108.48(18) . . ?
C112 C111 C120 118.19(17) . . ?
C112 C111 H113 120.9 . . ?
C120 C111 H113 120.9 . . ?
C111 C112 C113 122.18(17) . . ?
C111 C112 H114 118.9 . . ?
C113 C112 H114 118.9 . . ?
C114 C113 C112 118.79(17) . . ?
C114 C113 C124 121.06(16) . . ?
C112 C113 C124 120.14(16) . . ?
C121 C114 C113 119.84(16) . . ?
C121 C114 H115 120.1 . . ?
C113 C114 H115 120.1 . . ?
C122 C115 C116 119.26(16) . . ?
C122 C115 H116 120.4 . . ?
C116 C115 H116 120.4 . . ?
C115 C116 C117 119.27(16) . . ?
C115 C116 C130 121.27(16) . . ?
C117 C116 C130 119.41(16) . . ?
C118 C117 C116 122.39(18) . . ?
C118 C117 H117 118.8 . . ?
C116 C117 H117 118.8 . . ?
C117 C118 C123 117.64(17) . . ?
C117 C118 H118 121.2 . . ?
C123 C118 H118 121.2 . . ?
C120 N119 C123 108.72(15) . . ?
C120 N119 H119 123.5(19) . . ?
C123 N119 H119 126.9(19) . . ?
N119 C120 C111 129.73(17) . . ?
N119 C120 C121 109.52(16) . . ?
C111 C120 C121 120.73(17) . . ?
C114 C121 C120 120.14(16) . . ?
C114 C121 C122 133.66(16) . . ?
C120 C121 C122 106.18(15) . . ?
C115 C122 C123 119.89(16) . . ?
C115 C122 C121 133.68(16) . . ?
C123 C122 C121 106.36(15) . . ?
N119 C123 C118 129.17(17) . . ?
N119 C123 C122 109.21(16) . . ?
C118 C123 C122 121.55(16) . . ?
C125 C124 C129 118.43(17) . . ?
C125 C124 C113 121.09(16) . . ?
C129 C124 C113 120.48(17) . . ?
C126 C125 C124 119.02(18) . . ?
C126 C125 H125 120.5 . . ?
C124 C125 H125 120.5 . . ?
F111 C126 C125 118.3(2) . . ?
F111 C126 C127 117.42(19) . . ?
C125 C126 C127 124.3(2) . . ?
C128 C127 C126 115.26(19) . . ?
C128 C127 H127 122.4 . . ?
C126 C127 H127 122.4 . . ?
F112 C128 C127 117.91(19) . . ?
F112 C128 C129 118.14(19) . . ?
C127 C128 C129 123.9(2) . . ?
C128 C129 C124 119.05(18) . . ?
C128 C129 H129 120.5 . . ?
C124 C129 H129 120.5 . . ?
C131 C130 C135 118.72(18) . . ?
C131 C130 C116 120.62(18) . . ?
C135 C130 C116 120.65(18) . . ?
C132 C131 C130 118.9(2) . . ?
C132 C131 H131 120.5 . . ?
C130 C131 H131 120.5 . . ?
F113 C132 C133 118.0(2) . . ?
F113 C132 C131 117.9(3) . . ?
C133 C132 C131 124.1(2) . . ?
C132 C133 C134 115.4(2) . . ?
C132 C133 H133 122.3 . . ?
C134 C133 H133 122.3 . . ?
F114 C134 C133 118.3(2) . . ?
F114 C134 C135 117.7(2) . . ?
C133 C134 C135 124.0(2) . . ?
C134 C135 C130 118.8(2) . . ?
C134 C135 H135 120.6 . . ?
C130 C135 H135 120.6 . . ?
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 C16 1.354(2) . ?
F2 C18 1.358(2) . ?
F3 C22 1.352(3) . ?
F4 C24 1.357(3) . ?
C1 C2 1.382(3) . ?
C1 C10 1.392(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.413(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(3) . ?
C3 C14 1.484(2) . ?
C4 C11 1.389(2) . ?
C4 H4 0.9500 . ?
C5 C12 1.392(2) . ?
C5 C6 1.397(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.413(2) . ?
C6 C20 1.480(2) . ?
C7 C8 1.382(3) . ?
C7 H7 0.9500 . ?
C8 C13 1.391(3) . ?
C8 H8 0.9500 . ?
N9 C13 1.377(2) . ?
N9 C10 1.380(2) . ?
N9 H9 0.90(3) . ?
C10 C11 1.417(2) . ?
C11 C12 1.446(2) . ?
C12 C13 1.418(2) . ?
C14 C15 1.397(3) . ?
C14 C19 1.399(3) . ?
C15 C16 1.376(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(3) . ?
C17 C18 1.375(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(3) . ?
C20 C25 1.401(3) . ?
C21 C22 1.377(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.377(4) . ?
C23 C24 1.366(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(3) . ?
C25 H25 0.9500 . ?
N31 C33 1.464(3) . ?
N31 C31 1.468(2) . ?
N31 C35 1.471(3) . ?
C31 C32 1.538(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 N32 1.468(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.536(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N32 1.473(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.541(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 N32 1.469(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
F41 C56 1.360(3) . ?
F42 C58 1.354(2) . ?
F43 C62 1.359(4) . ?
F44 C64 1.354(4) . ?
C41 C42 1.381(3) . ?
C41 C50 1.391(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.408(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.400(2) . ?
C43 C54 1.487(2) . ?
C44 C51 1.389(2) . ?
C44 H44 0.9500 . ?
C45 C52 1.393(2) . ?
C45 C46 1.396(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.411(3) . ?
C46 C60 1.487(3) . ?
C47 C48 1.382(3) . ?
C47 H47 0.9500 . ?
C48 C53 1.394(3) . ?
C48 H48 0.9500 . ?
N49 C53 1.375(2) . ?
N49 C50 1.377(2) . ?
N49 H49 0.84(3) . ?
C50 C51 1.419(2) . ?
C51 C52 1.448(2) . ?
C52 C53 1.414(2) . ?
C54 C59 1.401(3) . ?
C54 C55 1.402(3) . ?
C55 C56 1.380(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.362(3) . ?
C57 C58 1.374(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.371(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.398(3) . ?
C60 C65 1.399(3) . ?
C61 C62 1.381(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.367(5) . ?
C63 C64 1.377(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.382(3) . ?
C65 H65 0.9500 . ?
F71 C86 1.356(3) . ?
F72 C88 1.350(3) . ?
F73 C92 1.351(3) . ?
F74 C94 1.367(3) . ?
C71 C72 1.379(3) . ?
C71 C80 1.392(3) . ?
C71 H71 0.9500 . ?
C72 C73 1.415(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.392(3) . ?
C73 C84 1.482(3) . ?
C74 C81 1.393(2) . ?
C74 H74 0.9500 . ?
C75 C82 1.393(2) . ?
C75 C76 1.396(3) . ?
C75 H75 0.9500 . ?
C76 C77 1.411(2) . ?
C76 C90 1.482(2) . ?
C77 C78 1.377(3) . ?
C77 H77 0.9500 . ?
C78 C83 1.396(3) . ?
C78 H78 0.9500 . ?
N79 C83 1.369(2) . ?
N79 C80 1.373(2) . ?
N79 H79 0.89(3) . ?
C80 C81 1.412(2) . ?
C81 C82 1.444(2) . ?
C82 C83 1.416(2) . ?
C84 C85 1.393(3) . ?
C84 C89 1.401(3) . ?
C85 C86 1.378(3) . ?
C85 H85 0.9500 . ?
C86 C87 1.360(4) . ?
C87 C88 1.374(4) . ?
C87 H87 0.9500 . ?
C88 C89 1.374(3) . ?
C89 H89 0.9500 . ?
C90 C91 1.401(3) . ?
C90 C95 1.402(3) . ?
C91 C92 1.381(3) . ?
C91 H91 0.9500 . ?
C92 C93 1.371(4) . ?
C93 C94 1.373(4) . ?
C93 H93 0.9500 . ?
C94 C95 1.385(3) . ?
C95 H95 0.9500 . ?
N101 C105 1.455(3) . ?
N101 C103 1.458(3) . ?
N101 C101 1.480(3) . ?
C101 C102 1.542(3) . ?
C101 H101 0.9900 . ?
C101 H102 0.9900 . ?
C102 N102 1.483(3) . ?
C102 H103 0.9900 . ?
C102 H104 0.9900 . ?
C103 C104 1.543(4) . ?
C103 H105 0.9900 . ?
C103 H106 0.9900 . ?
C104 N102 1.469(3) . ?
C104 H107 0.9900 . ?
C104 H108 0.9900 . ?
C105 C106 1.537(3) . ?
C105 H109 0.9900 . ?
C105 H110 0.9900 . ?
C106 N102 1.458(3) . ?
C106 H111 0.9900 . ?
C106 H112 0.9900 . ?
F111 C126 1.362(2) . ?
F112 C128 1.361(2) . ?
F113 C132 1.353(3) . ?
F114 C134 1.361(3) . ?
C111 C112 1.381(3) . ?
C111 C120 1.390(3) . ?
C111 H113 0.9500 . ?
C112 C113 1.417(2) . ?
C112 H114 0.9500 . ?
C113 C114 1.392(2) . ?
C113 C124 1.486(3) . ?
C114 C121 1.389(2) . ?
C114 H115 0.9500 . ?
C115 C122 1.390(2) . ?
C115 C116 1.400(2) . ?
C115 H116 0.9500 . ?
C116 C117 1.411(2) . ?
C116 C130 1.479(2) . ?
C117 C118 1.383(3) . ?
C117 H117 0.9500 . ?
C118 C123 1.385(3) . ?
C118 H118 0.9500 . ?
N119 C120 1.380(2) . ?
N119 C123 1.381(2) . ?
N119 H119 0.83(3) . ?
C120 C121 1.416(2) . ?
C121 C122 1.450(2) . ?
C122 C123 1.419(2) . ?
C124 C125 1.396(3) . ?
C124 C129 1.405(3) . ?
C125 C126 1.372(3) . ?
C125 H125 0.9500 . ?
C126 C127 1.376(3) . ?
C127 C128 1.373(3) . ?
C127 H127 0.9500 . ?
C128 C129 1.376(3) . ?
C129 H129 0.9500 . ?
C130 C131 1.396(3) . ?
C130 C135 1.398(3) . ?
C131 C132 1.382(3) . ?
C131 H131 0.9500 . ?
C132 C133 1.366(4) . ?
C133 C134 1.378(4) . ?
C133 H133 0.9500 . ?
C134 C135 1.378(3) . ?
C135 H135 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 0.90(3) 1.96(3) 2.849(2) 171(3) . yes
C34 H34A F41 0.99 2.66 3.566(3) 151.4 1_455 yes
C34 H34A F72 0.99 2.61 3.240(3) 121.4 . yes
C36 H36A F74 0.99 2.66 3.636(3) 170.0 2_656 yes
N49 H49 N32 0.84(3) 2.05(3) 2.885(2) 176(3) . yes
C55 H55 F114 0.95 2.52 3.308(3) 139.9 1_654 yes
N79 H79 N101 0.89(3) 1.96(3) 2.843(2) 172(3) . yes
C101 H101 F2 0.99 2.66 3.602(3) 158.5 2_546 yes
C104 H107 F43 0.99 2.69 3.539(4) 144.3 2_647 yes
N119 H119 N102 0.83(3) 2.03(3) 2.863(2) 176(3) . yes
C125 H125 F4 0.95 2.63 3.256(3) 124.1 2_546 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 1.0(3) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
C1 C2 C3 C14 179.54(19) . . . . ?
C2 C3 C4 C11 -0.5(3) . . . . ?
C14 C3 C4 C11 178.91(17) . . . . ?
C12 C5 C6 C7 -0.8(3) . . . . ?
C12 C5 C6 C20 179.74(18) . . . . ?
C5 C6 C7 C8 0.6(3) . . . . ?
C20 C6 C7 C8 -179.98(19) . . . . ?
C6 C7 C8 C13 -0.1(3) . . . . ?
C13 N9 C10 C1 -179.2(2) . . . . ?
C13 N9 C10 C11 -0.3(2) . . . . ?
C2 C1 C10 N9 179.3(2) . . . . ?
C2 C1 C10 C11 0.6(3) . . . . ?
C3 C4 C11 C10 2.0(3) . . . . ?
C3 C4 C11 C12 -179.4(2) . . . . ?
N9 C10 C11 C4 178.96(17) . . . . ?
C1 C10 C11 C4 -2.1(3) . . . . ?
N9 C10 C11 C12 0.0(2) . . . . ?
C1 C10 C11 C12 178.98(19) . . . . ?
C6 C5 C12 C13 0.6(3) . . . . ?
C6 C5 C12 C11 178.6(2) . . . . ?
C4 C11 C12 C5 3.3(4) . . . . ?
C10 C11 C12 C5 -177.9(2) . . . . ?
C4 C11 C12 C13 -178.5(2) . . . . ?
C10 C11 C12 C13 0.3(2) . . . . ?
C10 N9 C13 C8 178.4(2) . . . . ?
C10 N9 C13 C12 0.5(2) . . . . ?
C7 C8 C13 N9 -177.9(2) . . . . ?
C7 C8 C13 C12 -0.1(3) . . . . ?
C5 C12 C13 N9 178.06(18) . . . . ?
C11 C12 C13 N9 -0.4(2) . . . . ?
C5 C12 C13 C8 -0.1(3) . . . . ?
C11 C12 C13 C8 -178.63(19) . . . . ?
C4 C3 C14 C15 160.73(19) . . . . ?
C2 C3 C14 C15 -19.8(3) . . . . ?
C4 C3 C14 C19 -19.5(3) . . . . ?
C2 C3 C14 C19 159.91(19) . . . . ?
C19 C14 C15 C16 -0.2(3) . . . . ?
C3 C14 C15 C16 179.6(2) . . . . ?
C14 C15 C16 F1 -179.7(2) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
F1 C16 C17 C18 -179.7(2) . . . . ?
C15 C16 C17 C18 0.5(4) . . . . ?
C16 C17 C18 F2 -179.4(2) . . . . ?
C16 C17 C18 C19 -1.0(4) . . . . ?
F2 C18 C19 C14 179.3(2) . . . . ?
C17 C18 C19 C14 1.0(4) . . . . ?
C15 C14 C19 C18 -0.3(3) . . . . ?
C3 C14 C19 C18 179.9(2) . . . . ?
C5 C6 C20 C21 -146.2(2) . . . . ?
C7 C6 C20 C21 34.4(3) . . . . ?
C5 C6 C20 C25 33.8(3) . . . . ?
C7 C6 C20 C25 -145.6(2) . . . . ?
C25 C20 C21 C22 -0.1(3) . . . . ?
C6 C20 C21 C22 179.9(2) . . . . ?
C20 C21 C22 F3 -179.1(2) . . . . ?
C20 C21 C22 C23 0.0(4) . . . . ?
F3 C22 C23 C24 179.0(2) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C22 C23 C24 F4 -178.4(2) . . . . ?
C22 C23 C24 C25 0.3(4) . . . . ?
F4 C24 C25 C20 178.3(2) . . . . ?
C23 C24 C25 C20 -0.4(4) . . . . ?
C21 C20 C25 C24 0.3(3) . . . . ?
C6 C20 C25 C24 -179.71(19) . . . . ?
C33 N31 C31 C32 -59.9(2) . . . . ?
C35 N31 C31 C32 58.2(2) . . . . ?
N31 C31 C32 N32 1.3(3) . . . . ?
C31 N31 C33 C34 58.8(2) . . . . ?
C35 N31 C33 C34 -59.6(2) . . . . ?
N31 C33 C34 N32 0.7(3) . . . . ?
C33 N31 C35 C36 58.1(2) . . . . ?
C31 N31 C35 C36 -60.2(2) . . . . ?
N31 C35 C36 N32 1.9(3) . . . . ?
C31 C32 N32 C36 -59.6(2) . . . . ?
C31 C32 N32 C34 57.8(2) . . . . ?
C35 C36 N32 C32 57.5(2) . . . . ?
C35 C36 N32 C34 -60.4(2) . . . . ?
C33 C34 N32 C32 -59.0(2) . . . . ?
C33 C34 N32 C36 59.1(2) . . . . ?
C50 C41 C42 C43 1.9(4) . . . . ?
C41 C42 C43 C44 -1.9(3) . . . . ?
C41 C42 C43 C54 177.8(2) . . . . ?
C42 C43 C44 C51 -0.3(3) . . . . ?
C54 C43 C44 C51 -179.98(17) . . . . ?
C52 C45 C46 C47 0.3(3) . . . . ?
C52 C45 C46 C60 -178.79(19) . . . . ?
C45 C46 C47 C48 0.7(3) . . . . ?
C60 C46 C47 C48 179.8(2) . . . . ?
C46 C47 C48 C53 -0.8(3) . . . . ?
C53 N49 C50 C41 -177.6(2) . . . . ?
C53 N49 C50 C51 0.5(2) . . . . ?
C42 C41 C50 N49 178.1(2) . . . . ?
C42 C41 C50 C51 0.2(3) . . . . ?
C43 C44 C51 C50 2.3(3) . . . . ?
C43 C44 C51 C52 -177.7(2) . . . . ?
N49 C50 C51 C44 179.38(18) . . . . ?
C41 C50 C51 C44 -2.3(3) . . . . ?
N49 C50 C51 C52 -0.6(2) . . . . ?
C41 C50 C51 C52 177.7(2) . . . . ?
C46 C45 C52 C53 -1.0(3) . . . . ?
C46 C45 C52 C51 176.7(2) . . . . ?
C44 C51 C52 C45 2.6(4) . . . . ?
C50 C51 C52 C45 -177.4(2) . . . . ?
C44 C51 C52 C53 -179.5(2) . . . . ?
C50 C51 C52 C53 0.5(2) . . . . ?
C50 N49 C53 C48 176.8(2) . . . . ?
C50 N49 C53 C52 -0.2(2) . . . . ?
C47 C48 C53 N49 -176.6(2) . . . . ?
C47 C48 C53 C52 0.0(3) . . . . ?
C45 C52 C53 N49 178.07(18) . . . . ?
C51 C52 C53 N49 -0.2(2) . . . . ?
C45 C52 C53 C48 0.9(3) . . . . ?
C51 C52 C53 C48 -177.41(19) . . . . ?
C44 C43 C54 C59 -12.2(3) . . . . ?
C42 C43 C54 C59 168.1(2) . . . . ?
C44 C43 C54 C55 167.09(19) . . . . ?
C42 C43 C54 C55 -12.6(3) . . . . ?
C59 C54 C55 C56 -0.1(3) . . . . ?
C43 C54 C55 C56 -179.4(2) . . . . ?
C54 C55 C56 F41 179.5(2) . . . . ?
C54 C55 C56 C57 0.7(4) . . . . ?
F41 C56 C57 C58 -178.7(2) . . . . ?
C55 C56 C57 C58 0.2(4) . . . . ?
C56 C57 C58 F42 179.7(2) . . . . ?
C56 C57 C58 C59 -1.7(4) . . . . ?
F42 C58 C59 C54 -179.1(2) . . . . ?
C57 C58 C59 C54 2.3(4) . . . . ?
C55 C54 C59 C58 -1.3(3) . . . . ?
C43 C54 C59 C58 178.0(2) . . . . ?
C45 C46 C60 C61 -154.4(2) . . . . ?
C47 C46 C60 C61 26.5(3) . . . . ?
C45 C46 C60 C65 25.9(3) . . . . ?
C47 C46 C60 C65 -153.2(2) . . . . ?
C65 C60 C61 C62 0.2(4) . . . . ?
C46 C60 C61 C62 -179.5(2) . . . . ?
C60 C61 C62 F43 -179.4(2) . . . . ?
C60 C61 C62 C63 -0.1(4) . . . . ?
F43 C62 C63 C64 178.7(3) . . . . ?
C61 C62 C63 C64 -0.6(5) . . . . ?
C62 C63 C64 F44 -179.4(3) . . . . ?
C62 C63 C64 C65 1.3(5) . . . . ?
F44 C64 C65 C60 179.5(3) . . . . ?
C63 C64 C65 C60 -1.2(4) . . . . ?
C61 C60 C65 C64 0.4(4) . . . . ?
C46 C60 C65 C64 -179.9(2) . . . . ?
C80 C71 C72 C73 -0.3(4) . . . . ?
C71 C72 C73 C74 -0.3(3) . . . . ?
C71 C72 C73 C84 179.0(2) . . . . ?
C72 C73 C74 C81 0.1(3) . . . . ?
C84 C73 C74 C81 -179.09(18) . . . . ?
C82 C75 C76 C77 0.9(3) . . . . ?
C82 C75 C76 C90 -179.79(18) . . . . ?
C75 C76 C77 C78 -1.4(3) . . . . ?
C90 C76 C77 C78 179.2(2) . . . . ?
C76 C77 C78 C83 0.6(3) . . . . ?
C83 N79 C80 C71 -179.4(2) . . . . ?
C83 N79 C80 C81 0.2(3) . . . . ?
C72 C71 C80 N79 -179.5(2) . . . . ?
C72 C71 C80 C81 0.9(4) . . . . ?
C73 C74 C81 C80 0.5(3) . . . . ?
C73 C74 C81 C82 179.8(2) . . . . ?
N79 C80 C81 C74 179.27(19) . . . . ?
C71 C80 C81 C74 -1.1(3) . . . . ?
N79 C80 C81 C82 -0.2(2) . . . . ?
C71 C80 C81 C82 179.5(2) . . . . ?
C76 C75 C82 C83 0.4(3) . . . . ?
C76 C75 C82 C81 -179.9(2) . . . . ?
C74 C81 C82 C75 1.1(4) . . . . ?
C80 C81 C82 C75 -179.6(2) . . . . ?
C74 C81 C82 C83 -179.2(2) . . . . ?
C80 C81 C82 C83 0.1(2) . . . . ?
C80 N79 C83 C78 -179.0(2) . . . . ?
C80 N79 C83 C82 -0.2(3) . . . . ?
C77 C78 C83 N79 179.5(2) . . . . ?
C77 C78 C83 C82 0.8(3) . . . . ?
C75 C82 C83 N79 179.80(18) . . . . ?
C81 C82 C83 N79 0.0(2) . . . . ?
C75 C82 C83 C78 -1.3(3) . . . . ?
C81 C82 C83 C78 178.98(19) . . . . ?
C74 C73 C84 C85 173.3(2) . . . . ?
C72 C73 C84 C85 -5.9(3) . . . . ?
C74 C73 C84 C89 -5.4(3) . . . . ?
C72 C73 C84 C89 175.3(2) . . . . ?
C89 C84 C85 C86 0.5(4) . . . . ?
C73 C84 C85 C86 -178.3(2) . . . . ?
C84 C85 C86 F71 179.8(3) . . . . ?
C84 C85 C86 C87 0.3(5) . . . . ?
F71 C86 C87 C88 179.8(3) . . . . ?
C85 C86 C87 C88 -0.7(5) . . . . ?
C86 C87 C88 F72 -179.3(2) . . . . ?
C86 C87 C88 C89 0.3(4) . . . . ?
F72 C88 C89 C84 -179.9(2) . . . . ?
C87 C88 C89 C84 0.5(4) . . . . ?
C85 C84 C89 C88 -0.9(3) . . . . ?
C73 C84 C89 C88 177.9(2) . . . . ?
C75 C76 C90 C91 151.8(2) . . . . ?
C77 C76 C90 C91 -28.8(3) . . . . ?
C75 C76 C90 C95 -29.1(3) . . . . ?
C77 C76 C90 C95 150.3(2) . . . . ?
C95 C90 C91 C92 -0.8(3) . . . . ?
C76 C90 C91 C92 178.34(19) . . . . ?
C90 C91 C92 F73 -179.2(2) . . . . ?
C90 C91 C92 C93 1.6(4) . . . . ?
F73 C92 C93 C94 179.8(2) . . . . ?
C91 C92 C93 C94 -1.0(4) . . . . ?
C92 C93 C94 F74 179.3(2) . . . . ?
C92 C93 C94 C95 -0.4(4) . . . . ?
F74 C94 C95 C90 -178.65(19) . . . . ?
C93 C94 C95 C90 1.1(3) . . . . ?
C91 C90 C95 C94 -0.5(3) . . . . ?
C76 C90 C95 C94 -179.57(19) . . . . ?
C105 N101 C101 C102 -59.0(3) . . . . ?
C103 N101 C101 C102 60.0(3) . . . . ?
N101 C101 C102 N102 -0.2(3) . . . . ?
C105 N101 C103 C104 57.4(3) . . . . ?
C101 N101 C103 C104 -60.5(3) . . . . ?
N101 C103 C104 N102 1.0(3) . . . . ?
C103 N101 C105 C106 -57.8(3) . . . . ?
C101 N101 C105 C106 60.3(3) . . . . ?
N101 C105 C106 N102 -1.1(3) . . . . ?
C105 C106 N102 C104 59.3(2) . . . . ?
C105 C106 N102 C102 -58.6(3) . . . . ?
C103 C104 N102 C106 -59.4(2) . . . . ?
C103 C104 N102 C102 58.6(2) . . . . ?
C101 C102 N102 C106 59.3(3) . . . . ?
C101 C102 N102 C104 -58.8(3) . . . . ?
C120 C111 C112 C113 -1.2(3) . . . . ?
C111 C112 C113 C114 2.8(3) . . . . ?
C111 C112 C113 C124 -177.0(2) . . . . ?
C112 C113 C114 C121 -1.1(3) . . . . ?
C124 C113 C114 C121 178.77(17) . . . . ?
C122 C115 C116 C117 -0.5(3) . . . . ?
C122 C115 C116 C130 176.82(17) . . . . ?
C115 C116 C117 C118 0.5(3) . . . . ?
C130 C116 C117 C118 -176.9(2) . . . . ?
C116 C117 C118 C123 0.3(3) . . . . ?
C123 N119 C120 C111 178.3(2) . . . . ?
C123 N119 C120 C121 -0.1(2) . . . . ?
C112 C111 C120 N119 179.7(2) . . . . ?
C112 C111 C120 C121 -2.0(3) . . . . ?
C113 C114 C121 C120 -2.1(3) . . . . ?
C113 C114 C121 C122 179.9(2) . . . . ?
N119 C120 C121 C114 -177.69(18) . . . . ?
C111 C120 C121 C114 3.7(3) . . . . ?
N119 C120 C121 C122 0.9(2) . . . . ?
C111 C120 C121 C122 -177.79(19) . . . . ?
C116 C115 C122 C123 -0.3(3) . . . . ?
C116 C115 C122 C121 -176.6(2) . . . . ?
C114 C121 C122 C115 -6.3(4) . . . . ?
C120 C121 C122 C115 175.5(2) . . . . ?
C114 C121 C122 C123 177.0(2) . . . . ?
C120 C121 C122 C123 -1.2(2) . . . . ?
C120 N119 C123 C118 -177.5(2) . . . . ?
C120 N119 C123 C122 -0.7(2) . . . . ?
C117 C118 C123 N119 175.4(2) . . . . ?
C117 C118 C123 C122 -1.1(3) . . . . ?
C115 C122 C123 N119 -176.06(18) . . . . ?
C121 C122 C123 N119 1.2(2) . . . . ?
C115 C122 C123 C118 1.1(3) . . . . ?
C121 C122 C123 C118 178.31(19) . . . . ?
C114 C113 C124 C125 -157.02(19) . . . . ?
C112 C113 C124 C125 22.8(3) . . . . ?
C114 C113 C124 C129 22.9(3) . . . . ?
C112 C113 C124 C129 -157.25(19) . . . . ?
C129 C124 C125 C126 1.2(3) . . . . ?
C113 C124 C125 C126 -178.85(19) . . . . ?
C124 C125 C126 F111 178.9(2) . . . . ?
C124 C125 C126 C127 -2.2(3) . . . . ?
F111 C126 C127 C128 -179.9(2) . . . . ?
C125 C126 C127 C128 1.2(4) . . . . ?
C126 C127 C128 F112 179.2(2) . . . . ?
C126 C127 C128 C129 0.7(4) . . . . ?
F112 C128 C129 C124 179.92(19) . . . . ?
C127 C128 C129 C124 -1.6(4) . . . . ?
C125 C124 C129 C128 0.6(3) . . . . ?
C113 C124 C129 C128 -179.35(19) . . . . ?
C115 C116 C130 C131 149.2(2) . . . . ?
C117 C116 C130 C131 -33.5(3) . . . . ?
C115 C116 C130 C135 -32.0(3) . . . . ?
C117 C116 C130 C135 145.3(2) . . . . ?
C135 C130 C131 C132 -1.4(3) . . . . ?
C116 C130 C131 C132 177.4(2) . . . . ?
C130 C131 C132 F113 -179.7(2) . . . . ?
C130 C131 C132 C133 1.2(4) . . . . ?
F113 C132 C133 C134 -179.1(2) . . . . ?
C131 C132 C133 C134 -0.1(4) . . . . ?
C132 C133 C134 F114 178.7(2) . . . . ?
C132 C133 C134 C135 -0.9(4) . . . . ?
F114 C134 C135 C130 -178.9(2) . . . . ?
C133 C134 C135 C130 0.8(4) . . . . ?
C131 C130 C135 C134 0.4(3) . . . . ?
C116 C130 C135 C134 -178.3(2) . . . . ?
