#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:53:59 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267084 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/97/1559768.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_1559768
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-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                 107.5360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0179(5)
_cell_length_b                   13.6325(5)
_cell_length_c                   22.7651(7)
_cell_measurement_reflns_used    9696
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.4294
_cell_measurement_theta_min      2.4596
_cell_volume                     4148.2(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      100(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  0.0383
_diffrn_reflns_av_unetI/netI     0.0274
_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            148821
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         30.448
_diffrn_reflns_theta_min         1.809
_diffrn_source                   'Advanced Light Source beamline 12.2.1'
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.946
_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    1.433
_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         0.317
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Flack x determined using 10398 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1201
_refine_ls_number_reflns         23303
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0337
_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)+(0.0573P)²+0.5621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0896
_reflns_Friedel_coverage         0.923
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                22562
_reflns_number_total             23303
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc05899h2.cif
_cod_data_source_block           ANH-BRM-1LT-100K
_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               1559768
_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   0.989
_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 -0.04488(8) 0.58257(10) 0.36115(5) 0.0296(2) Uani 1 1 d . . . . .
F2 F -0.07267(8) 0.67486(10) 0.15848(5) 0.0306(3) Uani 1 1 d . . . . .
F3 F 0.67457(9) 0.50626(10) -0.01495(5) 0.0320(3) Uani 1 1 d . . . . .
F4 F 0.37800(8) 0.68971(9) -0.06313(5) 0.0286(2) Uani 1 1 d . . . . .
C1 C 0.42316(12) 0.63609(13) 0.37993(7) 0.0181(3) Uani 1 1 d . . . . .
H1 H 0.462941 0.640679 0.421786 0.022 Uiso 1 1 calc R U . . .
C2 C 0.31986(12) 0.63536(12) 0.36394(7) 0.0173(3) Uani 1 1 d . . . . .
H2 H 0.288886 0.640852 0.395609 0.021 Uiso 1 1 calc R U . . .
C3 C 0.25861(11) 0.62675(12) 0.30220(7) 0.0148(3) Uani 1 1 d . . . . .
C4 C 0.30409(11) 0.62012(12) 0.25545(7) 0.0148(3) Uani 1 1 d . . . . .
H4 H 0.264219 0.613518 0.213739 0.018 Uiso 1 1 calc R U . . .
C5 C 0.46600(11) 0.61585(12) 0.17126(7) 0.0147(3) Uani 1 1 d . . . . .
H5 H 0.401165 0.613777 0.142182 0.018 Uiso 1 1 calc R U . . .
C6 C 0.55113(11) 0.61510(12) 0.15138(7) 0.0148(3) Uani 1 1 d . . . . .
C7 C 0.64704(11) 0.61973(12) 0.19515(7) 0.0166(3) Uani 1 1 d . . . . .
H7 H 0.704376 0.619663 0.181124 0.020 Uiso 1 1 calc R U . . .
C8 C 0.66008(11) 0.62437(12) 0.25796(7) 0.0168(3) Uani 1 1 d . . . . .
H8 H 0.725007 0.627525 0.286880 0.020 Uiso 1 1 calc R U . . .
N9 N 0.56688(10) 0.63067(11) 0.33600(6) 0.0170(2) Uani 1 1 d . . . . .
H9 H 0.6145(17) 0.6251(18) 0.3722(10) 0.020 Uiso 1 1 d . U . . .
C10 C 0.46717(11) 0.62986(12) 0.33249(7) 0.0157(3) Uani 1 1 d . . . . .
C11 C 0.40774(11) 0.62319(12) 0.27014(7) 0.0147(3) Uani 1 1 d . . . . .
C12 C 0.47724(11) 0.61968(12) 0.23424(7) 0.0144(3) Uani 1 1 d . . . . .
C13 C 0.57466(11) 0.62425(12) 0.27715(7) 0.0150(3) Uani 1 1 d . . . . .
C14 C 0.14833(11) 0.62651(12) 0.28784(7) 0.0149(3) Uani 1 1 d . . . . .
C15 C 0.10188(12) 0.60297(12) 0.33246(7) 0.0177(3) Uani 1 1 d . . . . .
H15 H 0.140960 0.585880 0.373029 0.021 Uiso 1 1 calc R U . . .
C16 C -0.00112(12) 0.60476(13) 0.31708(8) 0.0192(3) Uani 1 1 d . . . . .
C17 C -0.06326(12) 0.62789(13) 0.25910(8) 0.0208(3) Uani 1 1 d . . . . .
H17 H -0.134059 0.628605 0.249600 0.025 Uiso 1 1 calc R U . . .
C18 C -0.01539(12) 0.64989(13) 0.21597(8) 0.0198(3) Uani 1 1 d . . . . .
C19 C 0.08714(12) 0.65096(13) 0.22857(7) 0.0180(3) Uani 1 1 d . . . . .
H19 H 0.116232 0.668143 0.197315 0.022 Uiso 1 1 calc R U . . .
C20 C 0.54214(11) 0.61019(12) 0.08484(7) 0.0157(3) Uani 1 1 d . . . . .
C21 C 0.61413(12) 0.55993(13) 0.06500(7) 0.0183(3) Uani 1 1 d . . . . .
H21 H 0.669099 0.528959 0.094058 0.022 Uiso 1 1 calc R U . . .
C22 C 0.60445(13) 0.55584(14) 0.00300(8) 0.0216(3) Uani 1 1 d . . . . .
C23 C 0.52667(13) 0.59895(14) -0.04180(8) 0.0223(3) Uani 1 1 d . . . . .
H23 H 0.521313 0.595357 -0.084353 0.027 Uiso 1 1 calc R U . . .
C24 C 0.45722(12) 0.64761(13) -0.02064(7) 0.0204(3) Uani 1 1 d . . . . .
C25 C 0.46205(12) 0.65493(12) 0.04065(7) 0.0177(3) Uani 1 1 d . . . . .
H25 H 0.412119 0.689572 0.052631 0.021 Uiso 1 1 calc R U . . .
N31 N 0.71416(10) 0.60790(11) 0.45222(6) 0.0169(2) Uani 1 1 d . . . . .
C31 C 0.81351(12) 0.60604(13) 0.44266(7) 0.0184(3) Uani 1 1 d . . . . .
H31A H 0.821294 0.664004 0.418309 0.022 Uiso 1 1 calc R U . . .
H31B H 0.820091 0.546372 0.419404 0.022 Uiso 1 1 calc R U . . .
C32 C 0.89589(11) 0.60673(13) 0.50581(7) 0.0186(3) Uani 1 1 d . . . . .
H32A H 0.939699 0.548778 0.508913 0.022 Uiso 1 1 calc R U . . .
H32B H 0.937560 0.666325 0.509182 0.022 Uiso 1 1 calc R U . . .
C33 C 0.70323(13) 0.51995(13) 0.48723(8) 0.0223(3) Uani 1 1 d . . . . .
H33A H 0.707450 0.460377 0.463266 0.027 Uiso 1 1 calc R U . . .
H33B H 0.636903 0.520601 0.494275 0.027 Uiso 1 1 calc R U . . .
C34 C 0.78655(13) 0.51750(13) 0.54984(8) 0.0210(3) Uani 1 1 d . . . . .
H34A H 0.756023 0.515575 0.583782 0.025 Uiso 1 1 calc R U . . .
H34B H 0.827513 0.457583 0.552415 0.025 Uiso 1 1 calc R U . . .
C35 C 0.70677(13) 0.69561(13) 0.48839(8) 0.0198(3) Uani 1 1 d . . . . .
H35A H 0.639432 0.698633 0.493916 0.024 Uiso 1 1 calc R U . . .
H35B H 0.716107 0.755244 0.465917 0.024 Uiso 1 1 calc R U . . .
C36 C 0.78712(12) 0.69242(13) 0.55207(7) 0.0185(3) Uani 1 1 d . . . . .
H36A H 0.828840 0.752338 0.557877 0.022 Uiso 1 1 calc R U . . .
H36B H 0.754293 0.690453 0.584939 0.022 Uiso 1 1 calc R U . . .
N32 N 0.85085(10) 0.60501(11) 0.55651(6) 0.0175(3) Uani 1 1 d . . . . .
F41 F 1.62627(9) 0.57893(11) 0.63570(5) 0.0320(3) Uani 1 1 d . . . . .
F42 F 1.66351(8) 0.64894(10) 0.84281(5) 0.0309(3) Uani 1 1 d . . . . .
F43 F 0.89672(10) 0.60167(12) 1.02016(6) 0.0387(3) Uani 1 1 d . . . . .
F44 F 1.21968(10) 0.73241(12) 1.06033(6) 0.0428(3) Uani 1 1 d . . . . .
C41 C 1.16279(12) 0.62449(13) 0.62155(7) 0.0180(3) Uani 1 1 d . . . . .
H41 H 1.122778 0.623888 0.579636 0.022 Uiso 1 1 calc R U . . .
C42 C 1.26600(11) 0.62622(13) 0.63714(7) 0.0173(3) Uani 1 1 d . . . . .
H42 H 1.296569 0.628478 0.605163 0.021 Uiso 1 1 calc R U . . .
C43 C 1.32773(11) 0.62475(12) 0.69910(7) 0.0149(3) Uani 1 1 d . . . . .
C44 C 1.28248(11) 0.62387(11) 0.74606(7) 0.0144(3) Uani 1 1 d . . . . .
H44 H 1.322601 0.622534 0.787943 0.017 Uiso 1 1 calc R U . . .
C45 C 1.12022(11) 0.63467(12) 0.83041(7) 0.0156(3) Uani 1 1 d . . . . .
H45 H 1.184973 0.633647 0.859616 0.019 Uiso 1 1 calc R U . . .
C46 C 1.03507(12) 0.64258(12) 0.85021(7) 0.0163(3) Uani 1 1 d . . . . .
C47 C 0.93947(12) 0.64327(13) 0.80605(7) 0.0182(3) Uani 1 1 d . . . . .
H47 H 0.882062 0.649318 0.819733 0.022 Uiso 1 1 calc R U . . .
C48 C 0.92660(11) 0.63545(13) 0.74355(7) 0.0176(3) Uani 1 1 d . . . . .
H48 H 0.861698 0.635065 0.714502 0.021 Uiso 1 1 calc R U . . .
N49 N 1.01915(10) 0.62464(11) 0.66556(6) 0.0168(2) Uani 1 1 d . . . . .
H49 H 0.9640(18) 0.6209(18) 0.6325(10) 0.020 Uiso 1 1 d . U . . .
C50 C 1.11909(11) 0.62364(12) 0.66891(7) 0.0158(3) Uani 1 1 d . . . . .
C51 C 1.17868(11) 0.62495(11) 0.73150(7) 0.0139(3) Uani 1 1 d . . . . .
C52 C 1.10939(11) 0.62829(12) 0.76760(7) 0.0143(3) Uani 1 1 d . . . . .
C53 C 1.01239(11) 0.62811(12) 0.72462(7) 0.0153(3) Uani 1 1 d . . . . .
C54 C 1.43847(11) 0.62307(11) 0.71321(7) 0.0146(3) Uani 1 1 d . . . . .
C55 C 1.48277(12) 0.60209(12) 0.66686(7) 0.0179(3) Uani 1 1 d . . . . .
H55 H 1.442280 0.589761 0.625856 0.021 Uiso 1 1 calc R U . . .
C56 C 1.58567(13) 0.59958(13) 0.68156(8) 0.0200(3) Uani 1 1 d . . . . .
C57 C 1.64979(12) 0.61471(13) 0.73995(8) 0.0203(3) Uani 1 1 d . . . . .
H57 H 1.720460 0.611910 0.748952 0.024 Uiso 1 1 calc R U . . .
C58 C 1.60386(12) 0.63419(13) 0.78432(7) 0.0198(3) Uani 1 1 d . . . . .
C59 C 1.50194(12) 0.64011(12) 0.77303(7) 0.0175(3) Uani 1 1 d . . . . .
H59 H 1.474777 0.655596 0.805416 0.021 Uiso 1 1 calc R U . . .
C60 C 1.04351(12) 0.65096(13) 0.91650(7) 0.0185(3) Uani 1 1 d . . . . .
C61 C 0.96454(13) 0.62148(14) 0.93850(8) 0.0223(3) Uani 1 1 d . . . . .
H61 H 0.905060 0.594941 0.911061 0.027 Uiso 1 1 calc R U . . .
C62 C 0.97413(15) 0.63143(16) 1.00043(8) 0.0282(4) Uani 1 1 d . . . . .
C63 C 1.05815(17) 0.66818(18) 1.04311(8) 0.0323(4) Uani 1 1 d . . . . .
H63 H 1.063114 0.674071 1.085512 0.039 Uiso 1 1 calc R U . . .
C64 C 1.13494(15) 0.69599(16) 1.02016(8) 0.0288(4) Uani 1 1 d . . . . .
C65 C 1.13041(14) 0.68918(14) 0.95879(8) 0.0232(3) Uani 1 1 d . . . . .
H65 H 1.185145 0.709992 0.945422 0.028 Uiso 1 1 calc R U . . .
F71 F 0.93023(8) 0.42116(12) 0.85538(6) 0.0386(3) Uani 1 1 d . . . . .
F72 F 0.76295(9) 0.35607(9) 0.64787(5) 0.0284(2) Uani 1 1 d . . . . .
F73 F -0.17299(8) 0.27501(10) 0.48237(5) 0.0308(3) Uani 1 1 d . . . . .
F74 F 0.08808(9) 0.42656(9) 0.42679(5) 0.0278(2) Uani 1 1 d . . . . .
C71 C 0.48180(12) 0.37799(14) 0.87075(7) 0.0195(3) Uani 1 1 d . . . . .
H71 H 0.483168 0.379224 0.912724 0.023 Uiso 1 1 calc R U . . .
C72 C 0.56921(12) 0.37741(13) 0.85478(7) 0.0188(3) Uani 1 1 d . . . . .
H72 H 0.631271 0.377847 0.886629 0.023 Uiso 1 1 calc R U . . .
C73 C 0.56998(11) 0.37617(12) 0.79269(7) 0.0148(3) Uani 1 1 d . . . . .
C74 C 0.47850(11) 0.37397(12) 0.74610(7) 0.0143(3) Uani 1 1 d . . . . .
H74 H 0.477246 0.372725 0.704154 0.017 Uiso 1 1 calc R U . . .
C75 C 0.23274(11) 0.36617(12) 0.66263(7) 0.0150(3) Uani 1 1 d . . . . .
H75 H 0.268384 0.364096 0.633167 0.018 Uiso 1 1 calc R U . . .
C76 C 0.12812(11) 0.36452(12) 0.64341(7) 0.0153(3) Uani 1 1 d . . . . .
C77 C 0.07655(11) 0.36921(13) 0.68806(7) 0.0171(3) Uani 1 1 d . . . . .
H77 H 0.005475 0.369229 0.674624 0.020 Uiso 1 1 calc R U . . .
C78 C 0.12561(12) 0.37373(13) 0.75026(7) 0.0176(3) Uani 1 1 d . . . . .
H78 H 0.089706 0.376899 0.779562 0.021 Uiso 1 1 calc R U . . .
N79 N 0.29546(10) 0.37692(12) 0.82740(6) 0.0180(3) Uani 1 1 d . . . . .
H79 H 0.2796(17) 0.3787(18) 0.8639(11) 0.022 Uiso 1 1 d . U . . .
C80 C 0.39138(12) 0.37672(12) 0.82347(7) 0.0160(3) Uani 1 1 d . . . . .
C81 C 0.38910(11) 0.37358(12) 0.76095(7) 0.0147(3) Uani 1 1 d . . . . .
C82 C 0.28434(11) 0.37089(12) 0.72536(7) 0.0139(3) Uani 1 1 d . . . . .
C83 C 0.22997(11) 0.37350(12) 0.76871(7) 0.0152(3) Uani 1 1 d . . . . .
C84 C 0.66651(11) 0.37904(11) 0.77843(7) 0.0152(3) Uani 1 1 d . . . . .
C85 C 0.75636(12) 0.39897(13) 0.82463(8) 0.0209(3) Uani 1 1 d . . . . .
H85 H 0.756645 0.409293 0.865954 0.025 Uiso 1 1 calc R U . . .
C86 C 0.84417(13) 0.40339(15) 0.80935(9) 0.0250(4) Uani 1 1 d . . . . .
C87 C 0.85044(13) 0.39108(14) 0.75076(9) 0.0245(4) Uani 1 1 d . . . . .
H87 H 0.911920 0.396316 0.741466 0.029 Uiso 1 1 calc R U . . .
C88 C 0.76101(13) 0.37052(13) 0.70626(8) 0.0205(3) Uani 1 1 d . . . . .
C89 C 0.67068(12) 0.36343(12) 0.71845(7) 0.0180(3) Uani 1 1 d . . . . .
H89 H 0.611501 0.348015 0.686283 0.022 Uiso 1 1 calc R U . . .
C90 C 0.06990(11) 0.35898(12) 0.57733(7) 0.0158(3) Uani 1 1 d . . . . .
C91 C -0.02566(12) 0.31636(13) 0.55947(8) 0.0190(3) Uani 1 1 d . . . . .
H91 H -0.052490 0.288877 0.589459 0.023 Uiso 1 1 calc R U . . .
C92 C -0.08036(12) 0.31477(14) 0.49779(8) 0.0218(3) Uani 1 1 d . . . . .
C93 C -0.04556(13) 0.35054(14) 0.45140(8) 0.0233(3) Uani 1 1 d . . . . .
H93 H -0.083995 0.347661 0.409213 0.028 Uiso 1 1 calc R U . . .
C94 C 0.04921(13) 0.39087(13) 0.47070(7) 0.0204(3) Uani 1 1 d . . . . .
C95 C 0.10759(12) 0.39704(12) 0.53140(7) 0.0181(3) Uani 1 1 d . . . . .
H95 H 0.171979 0.426435 0.541915 0.022 Uiso 1 1 calc R U . . .
N101 N 0.25360(10) 0.37417(11) 0.94131(6) 0.0171(2) Uani 1 1 d . . . . .
C101 C 0.14599(12) 0.38873(13) 0.93296(7) 0.0188(3) Uani 1 1 d . . . . .
H101 H 0.107398 0.333123 0.909404 0.023 Uiso 1 1 calc R U . . .
H102 H 0.122877 0.449684 0.909324 0.023 Uiso 1 1 calc R U . . .
C102 C 0.12779(12) 0.39578(13) 0.99658(8) 0.0198(3) Uani 1 1 d . . . . .
H103 H 0.097346 0.460048 1.000449 0.024 Uiso 1 1 calc R U . . .
H104 H 0.080661 0.343692 1.000185 0.024 Uiso 1 1 calc R U . . .
C103 C 0.28564(13) 0.28258(13) 0.97578(8) 0.0217(3) Uani 1 1 d . . . . .
H105 H 0.357404 0.270831 0.980973 0.026 Uiso 1 1 calc R U . . .
H106 H 0.246996 0.226767 0.952503 0.026 Uiso 1 1 calc R U . . .
C104 C 0.26862(13) 0.28964(13) 1.03976(8) 0.0215(3) Uani 1 1 d . . . . .
H107 H 0.224031 0.235806 1.044395 0.026 Uiso 1 1 calc R U . . .
H108 H 0.333336 0.282426 1.072468 0.026 Uiso 1 1 calc R U . . .
C105 C 0.30956(13) 0.45667(14) 0.97687(8) 0.0212(3) Uani 1 1 d . . . . .
H109 H 0.287799 0.518570 0.954017 0.025 Uiso 1 1 calc R U . . .
H110 H 0.381854 0.447946 0.982381 0.025 Uiso 1 1 calc R U . . .
C106 C 0.29193(13) 0.46298(13) 1.04063(7) 0.0204(3) Uani 1 1 d . . . . .
H111 H 0.356475 0.456133 1.073541 0.025 Uiso 1 1 calc R U . . .
H112 H 0.263111 0.527745 1.045334 0.025 Uiso 1 1 calc R U . . .
N102 N 0.22325(10) 0.38481(11) 1.04655(6) 0.0181(3) Uani 1 1 d . . . . .
F111 F -0.46333(8) 0.33103(9) 1.13559(5) 0.0265(2) Uani 1 1 d . . . . .
F112 F -0.29359(8) 0.40914(9) 1.34090(5) 0.0272(2) Uani 1 1 d . . . . .
F113 F 0.63133(9) 0.27977(12) 1.50750(6) 0.0391(3) Uani 1 1 d . . . . .
F114 F 0.37351(10) 0.45361(10) 1.55285(5) 0.0344(3) Uani 1 1 d . . . . .
C111 C -0.01833(12) 0.41126(13) 1.11570(7) 0.0177(3) Uani 1 1 d . . . . .
H113 H -0.020341 0.422507 1.074157 0.021 Uiso 1 1 calc R U . . .
C112 C -0.10537(12) 0.40800(12) 1.13252(7) 0.0170(3) Uani 1 1 d . . . . .
H114 H -0.167651 0.418233 1.101815 0.020 Uiso 1 1 calc R U . . .
C113 C -0.10476(11) 0.38996(11) 1.19382(7) 0.0143(3) Uani 1 1 d . . . . .
C114 C -0.01313(11) 0.37877(12) 1.23950(7) 0.0140(3) Uani 1 1 d . . . . .
H115 H -0.011178 0.367552 1.281029 0.017 Uiso 1 1 calc R U . . .
C115 C 0.23109(11) 0.36791(12) 1.32129(7) 0.0142(3) Uani 1 1 d . . . . .
H116 H 0.195183 0.363677 1.350551 0.017 Uiso 1 1 calc R U . . .
C116 C 0.33587(11) 0.36644(12) 1.34068(7) 0.0148(3) Uani 1 1 d . . . . .
C117 C 0.38765(11) 0.37154(13) 1.29625(7) 0.0174(3) Uani 1 1 d . . . . .
H117 H 0.458697 0.369838 1.309706 0.021 Uiso 1 1 calc R U . . .
C118 C 0.33839(12) 0.37893(13) 1.23372(7) 0.0171(3) Uani 1 1 d . . . . .
H118 H 0.374358 0.381657 1.204441 0.021 Uiso 1 1 calc R U . . .
N119 N 0.16846(10) 0.39569(11) 1.15706(6) 0.0174(3) Uani 1 1 d . . . . .
H119 H 0.1886(17) 0.3951(18) 1.1241(11) 0.021 Uiso 1 1 d . U . . .
C120 C 0.07224(12) 0.39751(12) 1.16162(7) 0.0155(3) Uani 1 1 d . . . . .
C121 C 0.07549(11) 0.38414(11) 1.22378(7) 0.0138(3) Uani 1 1 d . . . . .
C122 C 0.18006(11) 0.37564(12) 1.25870(7) 0.0137(3) Uani 1 1 d . . . . .
C123 C 0.23442(11) 0.38221(12) 1.21538(7) 0.0149(3) Uani 1 1 d . . . . .
C124 C -0.20018(11) 0.38250(11) 1.20925(7) 0.0147(3) Uani 1 1 d . . . . .
C125 C -0.28949(12) 0.35742(12) 1.16413(7) 0.0166(3) Uani 1 1 d . . . . .
H125 H -0.289801 0.343383 1.123194 0.020 Uiso 1 1 calc R U . . .
C126 C -0.37700(12) 0.35341(12) 1.18000(8) 0.0191(3) Uani 1 1 d . . . . .
C127 C -0.38205(12) 0.36905(13) 1.23889(8) 0.0197(3) Uani 1 1 d . . . . .
H127 H -0.443061 0.364531 1.248805 0.024 Uiso 1 1 calc R U . . .
C128 C -0.29242(13) 0.39171(13) 1.28238(8) 0.0191(3) Uani 1 1 d . . . . .
C129 C -0.20272(12) 0.40019(12) 1.26951(7) 0.0171(3) Uani 1 1 d . . . . .
H129 H -0.143458 0.417761 1.301002 0.021 Uiso 1 1 calc R U . . .
C130 C 0.39313(11) 0.36456(12) 1.40691(7) 0.0160(3) Uani 1 1 d . . . . .
C131 C 0.48728(12) 0.31980(14) 1.42718(8) 0.0205(3) Uani 1 1 d . . . . .
H131 H 0.514207 0.287426 1.398777 0.025 Uiso 1 1 calc R U . . .
C132 C 0.54044(13) 0.32334(15) 1.48895(8) 0.0250(4) Uani 1 1 d . . . . .
C133 C 0.50603(14) 0.36830(16) 1.53289(8) 0.0267(4) Uani 1 1 d . . . . .
H133 H 0.544204 0.370308 1.575147 0.032 Uiso 1 1 calc R U . . .
C134 C 0.41231(14) 0.41019(14) 1.51129(8) 0.0231(3) Uani 1 1 d . . . . .
C135 C 0.35530(13) 0.41035(12) 1.45037(7) 0.0186(3) Uani 1 1 d . . . . .
H135 H 0.291448 0.440952 1.437982 0.022 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 117.83(14) . . ?
C2 C1 H1 121.1 . . ?
C10 C1 H1 121.1 . . ?
C1 C2 C3 122.44(14) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
C4 C3 C2 118.83(14) . . ?
C4 C3 C14 121.12(13) . . ?
C2 C3 C14 120.04(14) . . ?
C11 C4 C3 119.88(13) . . ?
C11 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C12 C5 C6 119.33(13) . . ?
C12 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C7 119.67(14) . . ?
C5 C6 C20 120.85(13) . . ?
C7 C6 C20 119.48(13) . . ?
C8 C7 C6 122.05(14) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C13 117.68(14) . . ?
C7 C8 H8 121.2 . . ?
C13 C8 H8 121.2 . . ?
C10 N9 C13 108.62(12) . . ?
C10 N9 H9 121.0(15) . . ?
C13 N9 H9 129.4(15) . . ?
N9 C10 C1 129.16(14) . . ?
N9 C10 C11 109.85(13) . . ?
C1 C10 C11 120.99(14) . . ?
C4 C11 C10 119.99(14) . . ?
C4 C11 C12 134.04(14) . . ?
C10 C11 C12 105.97(13) . . ?
C5 C12 C13 119.71(14) . . ?
C5 C12 C11 133.95(14) . . ?
C13 C12 C11 106.32(12) . . ?
N9 C13 C8 129.17(14) . . ?
N9 C13 C12 109.25(13) . . ?
C8 C13 C12 121.56(14) . . ?
C15 C14 C19 117.98(14) . . ?
C15 C14 C3 121.57(14) . . ?
C19 C14 C3 120.45(14) . . ?
C16 C15 C14 119.48(15) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
F1 C16 C15 118.66(15) . . ?
F1 C16 C17 117.49(14) . . ?
C15 C16 C17 123.85(15) . . ?
C18 C17 C16 115.34(15) . . ?
C18 C17 H17 122.3 . . ?
C16 C17 H17 122.3 . . ?
F2 C18 C19 118.37(15) . . ?
F2 C18 C17 117.90(15) . . ?
C19 C18 C17 123.69(15) . . ?
C18 C19 C14 119.64(15) . . ?
C18 C19 H19 120.2 . . ?
C14 C19 H19 120.2 . . ?
C25 C20 C21 118.69(14) . . ?
C25 C20 C6 121.11(14) . . ?
C21 C20 C6 120.20(14) . . ?
C22 C21 C20 119.44(15) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
F3 C22 C21 118.24(16) . . ?
F3 C22 C23 118.26(15) . . ?
C21 C22 C23 123.50(16) . . ?
C24 C23 C22 115.49(15) . . ?
C24 C23 H23 122.3 . . ?
C22 C23 H23 122.3 . . ?
F4 C24 C23 117.74(15) . . ?
F4 C24 C25 117.98(16) . . ?
C23 C24 C25 124.27(15) . . ?
C24 C25 C20 118.62(15) . . ?
C24 C25 H25 120.7 . . ?
C20 C25 H25 120.7 . . ?
C35 N31 C33 108.78(13) . . ?
C35 N31 C31 108.99(13) . . ?
C33 N31 C31 108.85(13) . . ?
N31 C31 C32 109.66(12) . . ?
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 110.56(12) . . ?
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 110.08(13) . . ?
N31 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
N31 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.2 . . ?
N32 C34 C33 110.22(13) . . ?
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 110.32(13) . . ?
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 110.02(13) . . ?
N32 C36 H36A 109.7 . . ?
C35 C36 H36A 109.7 . . ?
N32 C36 H36B 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
C32 N32 C36 109.10(13) . . ?
C32 N32 C34 108.97(13) . . ?
C36 N32 C34 107.92(12) . . ?
C42 C41 C50 118.18(14) . . ?
C42 C41 H41 120.9 . . ?
C50 C41 H41 120.9 . . ?
C41 C42 C43 122.28(14) . . ?
C41 C42 H42 118.9 . . ?
C43 C42 H42 118.9 . . ?
C44 C43 C42 118.70(14) . . ?
C44 C43 C54 121.28(13) . . ?
C42 C43 C54 120.02(13) . . ?
C51 C44 C43 120.03(13) . . ?
C51 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C52 C45 C46 119.63(14) . . ?
C52 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C45 C46 C47 119.28(14) . . ?
C45 C46 C60 121.26(14) . . ?
C47 C46 C60 119.45(14) . . ?
C48 C47 C46 122.23(14) . . ?
C48 C47 H47 118.9 . . ?
C46 C47 H47 118.9 . . ?
C47 C48 C53 117.70(14) . . ?
C47 C48 H48 121.1 . . ?
C53 C48 H48 121.1 . . ?
C53 N49 C50 108.29(12) . . ?
C53 N49 H49 121.4(15) . . ?
C50 N49 H49 130.2(15) . . ?
N49 C50 C41 129.33(14) . . ?
N49 C50 C51 109.65(13) . . ?
C41 C50 C51 120.99(14) . . ?
C44 C51 C50 119.76(13) . . ?
C44 C51 C52 134.12(13) . . ?
C50 C51 C52 106.11(13) . . ?
C45 C52 C53 119.60(14) . . ?
C45 C52 C51 134.32(14) . . ?
C53 C52 C51 106.03(12) . . ?
N49 C53 C48 128.48(14) . . ?
N49 C53 C52 109.91(13) . . ?
C48 C53 C52 121.54(14) . . ?
C59 C54 C55 117.89(14) . . ?
C59 C54 C43 121.48(13) . . ?
C55 C54 C43 120.62(14) . . ?
C56 C55 C54 119.29(14) . . ?
C56 C55 H55 120.4 . . ?
C54 C55 H55 120.4 . . ?
F41 C56 C57 117.98(15) . . ?
F41 C56 C55 117.88(15) . . ?
C57 C56 C55 124.12(15) . . ?
C58 C57 C56 115.04(15) . . ?
C58 C57 H57 122.5 . . ?
C56 C57 H57 122.5 . . ?
F42 C58 C59 118.21(15) . . ?
F42 C58 C57 117.53(14) . . ?
C59 C58 C57 124.26(15) . . ?
C58 C59 C54 119.39(14) . . ?
C58 C59 H59 120.3 . . ?
C54 C59 H59 120.3 . . ?
C61 C60 C65 118.39(15) . . ?
C61 C60 C46 120.76(15) . . ?
C65 C60 C46 120.85(15) . . ?
C62 C61 C60 119.41(17) . . ?
C62 C61 H61 120.3 . . ?
C60 C61 H61 120.3 . . ?
F43 C62 C63 118.39(16) . . ?
F43 C62 C61 117.85(18) . . ?
C63 C62 C61 123.75(18) . . ?
C62 C63 C64 115.53(16) . . ?
C62 C63 H63 122.2 . . ?
C64 C63 H63 122.2 . . ?
F44 C64 C65 118.04(19) . . ?
F44 C64 C63 117.95(17) . . ?
C65 C64 C63 124.01(19) . . ?
C64 C65 C60 118.91(18) . . ?
C64 C65 H65 120.5 . . ?
C60 C65 H65 120.5 . . ?
C72 C71 C80 118.01(14) . . ?
C72 C71 H71 121.0 . . ?
C80 C71 H71 121.0 . . ?
C71 C72 C73 122.51(14) . . ?
C71 C72 H72 118.7 . . ?
C73 C72 H72 118.7 . . ?
C74 C73 C72 118.46(14) . . ?
C74 C73 C84 121.57(13) . . ?
C72 C73 C84 119.96(13) . . ?
C81 C74 C73 120.21(13) . . ?
C81 C74 H74 119.9 . . ?
C73 C74 H74 119.9 . . ?
C82 C75 C76 119.52(13) . . ?
C82 C75 H75 120.2 . . ?
C76 C75 H75 120.2 . . ?
C75 C76 C77 119.27(14) . . ?
C75 C76 C90 121.56(13) . . ?
C77 C76 C90 119.17(13) . . ?
C78 C77 C76 122.40(14) . . ?
C78 C77 H77 118.8 . . ?
C76 C77 H77 118.8 . . ?
C77 C78 C83 117.60(14) . . ?
C77 C78 H78 121.2 . . ?
C83 C78 H78 121.2 . . ?
C80 N79 C83 108.45(12) . . ?
C80 N79 H79 124.4(14) . . ?
C83 N79 H79 127.2(14) . . ?
N79 C80 C71 129.01(14) . . ?
N79 C80 C81 109.86(13) . . ?
C71 C80 C81 121.13(14) . . ?
C74 C81 C80 119.66(14) . . ?
C74 C81 C82 134.35(14) . . ?
C80 C81 C82 105.99(13) . . ?
C75 C82 C83 119.49(13) . . ?
C75 C82 C81 134.42(14) . . ?
C83 C82 C81 106.08(12) . . ?
N79 C83 C78 128.68(14) . . ?
N79 C83 C82 109.62(13) . . ?
C78 C83 C82 121.70(14) . . ?
C89 C84 C85 117.95(14) . . ?
C89 C84 C73 121.19(14) . . ?
C85 C84 C73 120.85(14) . . ?
C86 C85 C84 119.20(16) . . ?
C86 C85 H85 120.4 . . ?
C84 C85 H85 120.4 . . ?
F71 C86 C87 117.94(16) . . ?
F71 C86 C85 117.77(17) . . ?
C87 C86 C85 124.30(17) . . ?
C86 C87 C88 115.30(15) . . ?
C86 C87 H87 122.4 . . ?
C88 C87 H87 122.4 . . ?
F72 C88 C89 118.64(15) . . ?
F72 C88 C87 117.88(15) . . ?
C89 C88 C87 123.48(16) . . ?
C88 C89 C84 119.75(15) . . ?
C88 C89 H89 120.1 . . ?
C84 C89 H89 120.1 . . ?
C91 C90 C95 118.51(14) . . ?
C91 C90 C76 120.06(14) . . ?
C95 C90 C76 121.42(14) . . ?
C92 C91 C90 119.32(16) . . ?
C92 C91 H91 120.3 . . ?
C90 C91 H91 120.3 . . ?
F73 C92 C93 118.46(15) . . ?
F73 C92 C91 117.74(16) . . ?
C93 C92 C91 123.80(16) . . ?
C92 C93 C94 115.18(15) . . ?
C92 C93 H93 122.4 . . ?
C94 C93 H93 122.4 . . ?
F74 C94 C95 117.69(16) . . ?
F74 C94 C93 117.85(15) . . ?
C95 C94 C93 124.46(16) . . ?
C94 C95 C90 118.70(15) . . ?
C94 C95 H95 120.7 . . ?
C90 C95 H95 120.7 . . ?
C105 N101 C103 109.25(13) . . ?
C105 N101 C101 108.89(13) . . ?
C103 N101 C101 108.58(13) . . ?
N101 C101 C102 109.77(12) . . ?
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 110.32(13) . . ?
N102 C102 H103 109.6 . . ?
C101 C102 H103 109.6 . . ?
N102 C102 H104 109.6 . . ?
C101 C102 H104 109.6 . . ?
H103 C102 H104 108.1 . . ?
N101 C103 C104 109.89(13) . . ?
N101 C103 H105 109.7 . . ?
C104 C103 H105 109.7 . . ?
N101 C103 H106 109.7 . . ?
C104 C103 H106 109.7 . . ?
H105 C103 H106 108.2 . . ?
N102 C104 C103 110.32(13) . . ?
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 110.51(13) . . ?
N101 C105 H109 109.5 . . ?
C106 C105 H109 109.5 . . ?
N101 C105 H110 109.5 . . ?
C106 C105 H110 109.5 . . ?
H109 C105 H110 108.1 . . ?
N102 C106 C105 109.89(13) . . ?
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 108.27(13) . . ?
C106 N102 C102 108.78(13) . . ?
C104 N102 C102 109.10(13) . . ?
C112 C111 C120 117.88(14) . . ?
C112 C111 H113 121.1 . . ?
C120 C111 H113 121.1 . . ?
C111 C112 C113 122.30(14) . . ?
C111 C112 H114 118.9 . . ?
C113 C112 H114 118.9 . . ?
C114 C113 C112 118.98(14) . . ?
C114 C113 C124 120.55(13) . . ?
C112 C113 C124 120.47(13) . . ?
C121 C114 C113 119.60(13) . . ?
C121 C114 H115 120.2 . . ?
C113 C114 H115 120.2 . . ?
C122 C115 C116 119.36(13) . . ?
C122 C115 H116 120.3 . . ?
C116 C115 H116 120.3 . . ?
C115 C116 C117 119.31(14) . . ?
C115 C116 C130 121.13(13) . . ?
C117 C116 C130 119.50(13) . . ?
C118 C117 C116 122.30(14) . . ?
C118 C117 H117 118.9 . . ?
C116 C117 H117 118.9 . . ?
C117 C118 C123 117.61(14) . . ?
C117 C118 H118 121.2 . . ?
C123 C118 H118 121.2 . . ?
C123 N119 C120 108.38(13) . . ?
C123 N119 H119 121.7(15) . . ?
C120 N119 H119 129.5(15) . . ?
N119 C120 C111 129.39(14) . . ?
N119 C120 C121 109.54(13) . . ?
C111 C120 C121 121.06(14) . . ?
C114 C121 C120 120.06(13) . . ?
C114 C121 C122 133.51(13) . . ?
C120 C121 C122 106.39(13) . . ?
C115 C122 C123 119.87(13) . . ?
C115 C122 C121 133.76(13) . . ?
C123 C122 C121 106.29(12) . . ?
N119 C123 C118 129.03(14) . . ?
N119 C123 C122 109.39(13) . . ?
C118 C123 C122 121.53(14) . . ?
C125 C124 C129 118.56(14) . . ?
C125 C124 C113 120.84(14) . . ?
C129 C124 C113 120.61(14) . . ?
C126 C125 C124 119.06(14) . . ?
C126 C125 H125 120.5 . . ?
C124 C125 H125 120.5 . . ?
F111 C126 C127 117.58(14) . . ?
F111 C126 C125 118.49(15) . . ?
C127 C126 C125 123.91(15) . . ?
C126 C127 C128 115.42(15) . . ?
C126 C127 H127 122.3 . . ?
C128 C127 H127 122.3 . . ?
F112 C128 C129 118.34(15) . . ?
F112 C128 C127 117.74(14) . . ?
C129 C128 C127 123.90(15) . . ?
C128 C129 C124 119.09(15) . . ?
C128 C129 H129 120.5 . . ?
C124 C129 H129 120.5 . . ?
C131 C130 C135 118.75(15) . . ?
C131 C130 C116 120.76(14) . . ?
C135 C130 C116 120.46(14) . . ?
C132 C131 C130 119.12(16) . . ?
C132 C131 H131 120.4 . . ?
C130 C131 H131 120.4 . . ?
F113 C132 C133 118.13(16) . . ?
F113 C132 C131 118.13(18) . . ?
C133 C132 C131 123.75(17) . . ?
C132 C133 C134 115.42(15) . . ?
C132 C133 H133 122.3 . . ?
C134 C133 H133 122.3 . . ?
F114 C134 C135 117.87(17) . . ?
F114 C134 C133 117.99(15) . . ?
C135 C134 C133 124.14(17) . . ?
C134 C135 C130 118.82(16) . . ?
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 1.3584(18) . ?
F2 C18 1.3565(19) . ?
F3 C22 1.353(2) . ?
F4 C24 1.3604(19) . ?
C1 C2 1.383(2) . ?
C1 C10 1.399(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.414(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(2) . ?
C3 C14 1.481(2) . ?
C4 C11 1.390(2) . ?
C4 H4 0.9500 . ?
C5 C12 1.395(2) . ?
C5 C6 1.398(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.413(2) . ?
C6 C20 1.483(2) . ?
C7 C8 1.387(2) . ?
C7 H7 0.9500 . ?
C8 C13 1.393(2) . ?
C8 H8 0.9500 . ?
N9 C10 1.3757(19) . ?
N9 C13 1.3792(19) . ?
N9 H9 0.89(2) . ?
C10 C11 1.416(2) . ?
C11 C12 1.449(2) . ?
C12 C13 1.421(2) . ?
C14 C15 1.399(2) . ?
C14 C19 1.403(2) . ?
C15 C16 1.380(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(2) . ?
C17 C18 1.379(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(2) . ?
C19 H19 0.9500 . ?
C20 C25 1.401(2) . ?
C20 C21 1.402(2) . ?
C21 C22 1.378(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(3) . ?
C23 C24 1.379(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(2) . ?
C25 H25 0.9500 . ?
N31 C35 1.473(2) . ?
N31 C33 1.473(2) . ?
N31 C31 1.473(2) . ?
C31 C32 1.549(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 N32 1.473(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.547(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N32 1.475(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.545(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 N32 1.474(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
F41 C56 1.3605(18) . ?
F42 C58 1.3572(18) . ?
F43 C62 1.356(2) . ?
F44 C64 1.356(2) . ?
C41 C42 1.382(2) . ?
C41 C50 1.391(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.415(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.398(2) . ?
C43 C54 1.488(2) . ?
C44 C51 1.392(2) . ?
C44 H44 0.9500 . ?
C45 C52 1.394(2) . ?
C45 C46 1.401(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.412(2) . ?
C46 C60 1.482(2) . ?
C47 C48 1.383(2) . ?
C47 H47 0.9500 . ?
C48 C53 1.398(2) . ?
C48 H48 0.9500 . ?
N49 C53 1.3768(19) . ?
N49 C50 1.3800(19) . ?
N49 H49 0.90(2) . ?
C50 C51 1.4179(19) . ?
C51 C52 1.450(2) . ?
C52 C53 1.4158(19) . ?
C54 C59 1.404(2) . ?
C54 C55 1.406(2) . ?
C55 C56 1.379(2) . ?
C55 H55 0.9500 . ?
C56 C57 1.377(2) . ?
C57 C58 1.377(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.376(2) . ?
C59 H59 0.9500 . ?
C60 C61 1.404(2) . ?
C60 C65 1.406(2) . ?
C61 C62 1.382(2) . ?
C61 H61 0.9500 . ?
C62 C63 1.376(3) . ?
C63 C64 1.384(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.382(2) . ?
C65 H65 0.9500 . ?
F71 C86 1.360(2) . ?
F72 C88 1.3521(19) . ?
F73 C92 1.352(2) . ?
F74 C94 1.3642(19) . ?
C71 C72 1.379(2) . ?
C71 C80 1.394(2) . ?
C71 H71 0.9500 . ?
C72 C73 1.417(2) . ?
C72 H72 0.9500 . ?
C73 C74 1.397(2) . ?
C73 C84 1.484(2) . ?
C74 C81 1.393(2) . ?
C74 H74 0.9500 . ?
C75 C82 1.394(2) . ?
C75 C76 1.399(2) . ?
C75 H75 0.9500 . ?
C76 C77 1.415(2) . ?
C76 C90 1.481(2) . ?
C77 C78 1.377(2) . ?
C77 H77 0.9500 . ?
C78 C83 1.395(2) . ?
C78 H78 0.9500 . ?
N79 C80 1.374(2) . ?
N79 C83 1.3752(19) . ?
N79 H79 0.92(2) . ?
C80 C81 1.414(2) . ?
C81 C82 1.448(2) . ?
C82 C83 1.418(2) . ?
C84 C89 1.400(2) . ?
C84 C85 1.403(2) . ?
C85 C86 1.378(2) . ?
C85 H85 0.9500 . ?
C86 C87 1.373(3) . ?
C87 C88 1.382(3) . ?
C87 H87 0.9500 . ?
C88 C89 1.379(2) . ?
C89 H89 0.9500 . ?
C90 C91 1.403(2) . ?
C90 C95 1.405(2) . ?
C91 C92 1.382(2) . ?
C91 H91 0.9500 . ?
C92 C93 1.379(3) . ?
C93 C94 1.381(3) . ?
C93 H93 0.9500 . ?
C94 C95 1.380(2) . ?
C95 H95 0.9500 . ?
N101 C105 1.467(2) . ?
N101 C103 1.471(2) . ?
N101 C101 1.476(2) . ?
C101 C102 1.547(2) . ?
C101 H101 0.9900 . ?
C101 H102 0.9900 . ?
C102 N102 1.480(2) . ?
C102 H103 0.9900 . ?
C102 H104 0.9900 . ?
C103 C104 1.548(2) . ?
C103 H105 0.9900 . ?
C103 H106 0.9900 . ?
C104 N102 1.473(2) . ?
C104 H107 0.9900 . ?
C104 H108 0.9900 . ?
C105 C106 1.547(2) . ?
C105 H109 0.9900 . ?
C105 H110 0.9900 . ?
C106 N102 1.469(2) . ?
C106 H111 0.9900 . ?
C106 H112 0.9900 . ?
F111 C126 1.3574(19) . ?
F112 C128 1.3582(18) . ?
F113 C132 1.353(2) . ?
F114 C134 1.361(2) . ?
C111 C112 1.385(2) . ?
C111 C120 1.393(2) . ?
C111 H113 0.9500 . ?
C112 C113 1.414(2) . ?
C112 H114 0.9500 . ?
C113 C114 1.396(2) . ?
C113 C124 1.485(2) . ?
C114 C121 1.395(2) . ?
C114 H115 0.9500 . ?
C115 C122 1.3924(19) . ?
C115 C116 1.401(2) . ?
C115 H116 0.9500 . ?
C116 C117 1.413(2) . ?
C116 C130 1.479(2) . ?
C117 C118 1.386(2) . ?
C117 H117 0.9500 . ?
C118 C123 1.391(2) . ?
C118 H118 0.9500 . ?
N119 C123 1.3826(19) . ?
N119 C120 1.384(2) . ?
N119 H119 0.88(2) . ?
C120 C121 1.414(2) . ?
C121 C122 1.446(2) . ?
C122 C123 1.419(2) . ?
C124 C125 1.402(2) . ?
C124 C129 1.404(2) . ?
C125 C126 1.380(2) . ?
C125 H125 0.9500 . ?
C126 C127 1.380(2) . ?
C127 C128 1.380(2) . ?
C127 H127 0.9500 . ?
C128 C129 1.379(2) . ?
C129 H129 0.9500 . ?
C130 C131 1.400(2) . ?
C130 C135 1.402(2) . ?
C131 C132 1.380(2) . ?
C131 H131 0.9500 . ?
C132 C133 1.378(3) . ?
C133 C134 1.380(3) . ?
C133 H133 0.9500 . ?
C134 C135 1.376(2) . ?
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 0.89(2) 1.95(2) 2.8402(18) 177(2) . yes
C34 H34A F41 0.99 2.60 3.495(2) 150.8 1_455 yes
C34 H34A F72 0.99 2.60 3.221(2) 120.5 . yes
C36 H36A F74 0.99 2.62 3.602(2) 170.4 2_656 yes
N49 H49 N32 0.90(2) 1.98(2) 2.8760(18) 175(2) . yes
C55 H55 F114 0.95 2.48 3.284(2) 141.8 1_654 yes
N79 H79 N101 0.92(2) 1.90(2) 2.8260(18) 176(2) . yes
C101 H101 F2 0.99 2.61 3.550(2) 157.9 2_546 yes
C104 H107 F43 0.99 2.62 3.449(2) 141.2 2_647 yes
N119 H119 N102 0.88(2) 1.97(2) 2.8469(19) 174(2) . yes
C125 H125 F4 0.95 2.60 3.2146(19) 122.6 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 1.2(2) . . . . ?
C1 C2 C3 C4 -0.9(2) . . . . ?
C1 C2 C3 C14 -179.93(15) . . . . ?
C2 C3 C4 C11 -0.7(2) . . . . ?
C14 C3 C4 C11 178.26(14) . . . . ?
C12 C5 C6 C7 -1.0(2) . . . . ?
C12 C5 C6 C20 179.46(14) . . . . ?
C5 C6 C7 C8 0.5(2) . . . . ?
C20 C6 C7 C8 -179.96(15) . . . . ?
C6 C7 C8 C13 0.1(2) . . . . ?
C13 N9 C10 C1 -179.12(17) . . . . ?
C13 N9 C10 C11 -0.25(19) . . . . ?
C2 C1 C10 N9 178.87(16) . . . . ?
C2 C1 C10 C11 0.1(2) . . . . ?
C3 C4 C11 C10 2.0(2) . . . . ?
C3 C4 C11 C12 -179.03(17) . . . . ?
N9 C10 C11 C4 179.29(15) . . . . ?
C1 C10 C11 C4 -1.7(2) . . . . ?
N9 C10 C11 C12 0.08(18) . . . . ?
C1 C10 C11 C12 179.06(15) . . . . ?
C6 C5 C12 C13 0.9(2) . . . . ?
C6 C5 C12 C11 178.72(17) . . . . ?
C4 C11 C12 C5 3.1(3) . . . . ?
C10 C11 C12 C5 -177.87(17) . . . . ?
C4 C11 C12 C13 -178.93(18) . . . . ?
C10 C11 C12 C13 0.12(17) . . . . ?
C10 N9 C13 C8 178.65(16) . . . . ?
C10 N9 C13 C12 0.33(18) . . . . ?
C7 C8 C13 N9 -178.23(16) . . . . ?
C7 C8 C13 C12 -0.1(2) . . . . ?
C5 C12 C13 N9 178.06(14) . . . . ?
C11 C12 C13 N9 -0.27(18) . . . . ?
C5 C12 C13 C8 -0.4(2) . . . . ?
C11 C12 C13 C8 -178.75(15) . . . . ?
C4 C3 C14 C15 160.05(16) . . . . ?
C2 C3 C14 C15 -21.0(2) . . . . ?
C4 C3 C14 C19 -20.5(2) . . . . ?
C2 C3 C14 C19 158.50(16) . . . . ?
C19 C14 C15 C16 -0.2(2) . . . . ?
C3 C14 C15 C16 179.30(15) . . . . ?
C14 C15 C16 F1 -179.39(16) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
F1 C16 C17 C18 179.98(16) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C16 C17 C18 F2 -178.87(16) . . . . ?
C16 C17 C18 C19 -1.0(3) . . . . ?
F2 C18 C19 C14 179.30(15) . . . . ?
C17 C18 C19 C14 1.5(3) . . . . ?
C15 C14 C19 C18 -0.8(2) . . . . ?
C3 C14 C19 C18 179.70(15) . . . . ?
C5 C6 C20 C25 33.5(2) . . . . ?
C7 C6 C20 C25 -146.11(16) . . . . ?
C5 C6 C20 C21 -146.28(16) . . . . ?
C7 C6 C20 C21 34.1(2) . . . . ?
C25 C20 C21 C22 0.0(2) . . . . ?
C6 C20 C21 C22 179.80(15) . . . . ?
C20 C21 C22 F3 -179.53(16) . . . . ?
C20 C21 C22 C23 -0.1(3) . . . . ?
F3 C22 C23 C24 179.44(16) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C22 C23 C24 F4 -178.73(15) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
F4 C24 C25 C20 178.71(15) . . . . ?
C23 C24 C25 C20 -0.2(3) . . . . ?
C21 C20 C25 C24 0.1(2) . . . . ?
C6 C20 C25 C24 -179.69(15) . . . . ?
C35 N31 C31 C32 57.78(17) . . . . ?
C33 N31 C31 C32 -60.72(17) . . . . ?
N31 C31 C32 N32 2.27(19) . . . . ?
C35 N31 C33 C34 -59.81(17) . . . . ?
C31 N31 C33 C34 58.82(17) . . . . ?
N31 C33 C34 N32 1.25(19) . . . . ?
C33 N31 C35 C36 57.50(17) . . . . ?
C31 N31 C35 C36 -61.05(17) . . . . ?
N31 C35 C36 N32 2.97(19) . . . . ?
C31 C32 N32 C36 -60.13(17) . . . . ?
C31 C32 N32 C34 57.47(17) . . . . ?
C35 C36 N32 C32 56.96(17) . . . . ?
C35 C36 N32 C34 -61.31(16) . . . . ?
C33 C34 N32 C32 -59.40(17) . . . . ?
C33 C34 N32 C36 58.95(16) . . . . ?
C50 C41 C42 C43 1.6(3) . . . . ?
C41 C42 C43 C44 -1.6(2) . . . . ?
C41 C42 C43 C54 177.78(16) . . . . ?
C42 C43 C44 C51 -0.3(2) . . . . ?
C54 C43 C44 C51 -179.65(14) . . . . ?
C52 C45 C46 C47 0.4(2) . . . . ?
C52 C45 C46 C60 -179.11(15) . . . . ?
C45 C46 C47 C48 0.6(3) . . . . ?
C60 C46 C47 C48 -179.82(16) . . . . ?
C46 C47 C48 C53 -0.9(3) . . . . ?
C53 N49 C50 C41 -177.03(17) . . . . ?
C53 N49 C50 C51 0.93(19) . . . . ?
C42 C41 C50 N49 178.03(17) . . . . ?
C42 C41 C50 C51 0.3(3) . . . . ?
C43 C44 C51 C50 2.1(2) . . . . ?
C43 C44 C51 C52 -177.16(16) . . . . ?
N49 C50 C51 C44 179.75(15) . . . . ?
C41 C50 C51 C44 -2.1(2) . . . . ?
N49 C50 C51 C52 -0.81(18) . . . . ?
C41 C50 C51 C52 177.35(15) . . . . ?
C46 C45 C52 C53 -1.1(2) . . . . ?
C46 C45 C52 C51 175.98(17) . . . . ?
C44 C51 C52 C45 2.3(3) . . . . ?
C50 C51 C52 C45 -176.99(18) . . . . ?
C44 C51 C52 C53 179.72(17) . . . . ?
C50 C51 C52 C53 0.39(17) . . . . ?
C50 N49 C53 C48 176.27(17) . . . . ?
C50 N49 C53 C52 -0.67(19) . . . . ?
C47 C48 C53 N49 -176.41(16) . . . . ?
C47 C48 C53 C52 0.2(2) . . . . ?
C45 C52 C53 N49 178.01(15) . . . . ?
C51 C52 C53 N49 0.16(18) . . . . ?
C45 C52 C53 C48 0.8(2) . . . . ?
C51 C52 C53 C48 -177.03(15) . . . . ?
C44 C43 C54 C59 -12.9(2) . . . . ?
C42 C43 C54 C59 167.83(15) . . . . ?
C44 C43 C54 C55 165.74(15) . . . . ?
C42 C43 C54 C55 -13.6(2) . . . . ?
C59 C54 C55 C56 -0.4(2) . . . . ?
C43 C54 C55 C56 -179.01(15) . . . . ?
C54 C55 C56 F41 179.91(15) . . . . ?
C54 C55 C56 C57 1.3(3) . . . . ?
F41 C56 C57 C58 -179.30(16) . . . . ?
C55 C56 C57 C58 -0.7(3) . . . . ?
C56 C57 C58 F42 179.50(16) . . . . ?
C56 C57 C58 C59 -0.9(3) . . . . ?
F42 C58 C59 C54 -178.63(15) . . . . ?
C57 C58 C59 C54 1.7(3) . . . . ?
C55 C54 C59 C58 -1.1(2) . . . . ?
C43 C54 C59 C58 177.58(15) . . . . ?
C45 C46 C60 C61 -155.18(16) . . . . ?
C47 C46 C60 C61 25.3(2) . . . . ?
C45 C46 C60 C65 25.3(2) . . . . ?
C47 C46 C60 C65 -154.30(17) . . . . ?
C65 C60 C61 C62 0.4(3) . . . . ?
C46 C60 C61 C62 -179.13(16) . . . . ?
C60 C61 C62 F43 -179.59(16) . . . . ?
C60 C61 C62 C63 -0.7(3) . . . . ?
F43 C62 C63 C64 179.15(18) . . . . ?
C61 C62 C63 C64 0.3(3) . . . . ?
C62 C63 C64 F44 -179.77(19) . . . . ?
C62 C63 C64 C65 0.4(3) . . . . ?
F44 C64 C65 C60 179.54(17) . . . . ?
C63 C64 C65 C60 -0.7(3) . . . . ?
C61 C60 C65 C64 0.2(3) . . . . ?
C46 C60 C65 C64 179.77(16) . . . . ?
C80 C71 C72 C73 0.4(3) . . . . ?
C71 C72 C73 C74 -1.0(3) . . . . ?
C71 C72 C73 C84 177.91(16) . . . . ?
C72 C73 C74 C81 0.4(2) . . . . ?
C84 C73 C74 C81 -178.52(15) . . . . ?
C82 C75 C76 C77 1.0(2) . . . . ?
C82 C75 C76 C90 -179.65(14) . . . . ?
C75 C76 C77 C78 -1.1(3) . . . . ?
C90 C76 C77 C78 179.50(16) . . . . ?
C76 C77 C78 C83 -0.1(3) . . . . ?
C83 N79 C80 C71 -178.93(18) . . . . ?
C83 N79 C80 C81 0.3(2) . . . . ?
C72 C71 C80 N79 179.97(18) . . . . ?
C72 C71 C80 C81 0.8(3) . . . . ?
C73 C74 C81 C80 0.8(2) . . . . ?
C73 C74 C81 C82 -179.48(17) . . . . ?
N79 C80 C81 C74 179.27(15) . . . . ?
C71 C80 C81 C74 -1.4(3) . . . . ?
N79 C80 C81 C82 -0.51(19) . . . . ?
C71 C80 C81 C82 178.77(16) . . . . ?
C76 C75 C82 C83 0.3(2) . . . . ?
C76 C75 C82 C81 179.88(17) . . . . ?
C74 C81 C82 C75 1.2(3) . . . . ?
C80 C81 C82 C75 -179.11(18) . . . . ?
C74 C81 C82 C83 -179.20(18) . . . . ?
C80 C81 C82 C83 0.53(18) . . . . ?
C80 N79 C83 C78 -179.05(17) . . . . ?
C80 N79 C83 C82 0.07(19) . . . . ?
C77 C78 C83 N79 -179.62(17) . . . . ?
C77 C78 C83 C82 1.4(3) . . . . ?
C75 C82 C83 N79 179.32(14) . . . . ?
C81 C82 C83 N79 -0.38(18) . . . . ?
C75 C82 C83 C78 -1.5(2) . . . . ?
C81 C82 C83 C78 178.81(15) . . . . ?
C74 C73 C84 C89 -10.6(2) . . . . ?
C72 C73 C84 C89 170.49(16) . . . . ?
C74 C73 C84 C85 168.40(16) . . . . ?
C72 C73 C84 C85 -10.5(2) . . . . ?
C89 C84 C85 C86 0.7(2) . . . . ?
C73 C84 C85 C86 -178.42(16) . . . . ?
C84 C85 C86 F71 -178.88(17) . . . . ?
C84 C85 C86 C87 1.1(3) . . . . ?
F71 C86 C87 C88 178.27(17) . . . . ?
C85 C86 C87 C88 -1.8(3) . . . . ?
C86 C87 C88 F72 -178.93(16) . . . . ?
C86 C87 C88 C89 0.6(3) . . . . ?
F72 C88 C89 C84 -179.37(15) . . . . ?
C87 C88 C89 C84 1.1(3) . . . . ?
C85 C84 C89 C88 -1.7(2) . . . . ?
C73 C84 C89 C88 177.37(15) . . . . ?
C75 C76 C90 C91 152.58(16) . . . . ?
C77 C76 C90 C91 -28.0(2) . . . . ?
C75 C76 C90 C95 -28.4(2) . . . . ?
C77 C76 C90 C95 151.00(16) . . . . ?
C95 C90 C91 C92 -1.3(2) . . . . ?
C76 C90 C91 C92 177.82(15) . . . . ?
C90 C91 C92 F73 -178.62(15) . . . . ?
C90 C91 C92 C93 1.9(3) . . . . ?
F73 C92 C93 C94 179.41(16) . . . . ?
C91 C92 C93 C94 -1.1(3) . . . . ?
C92 C93 C94 F74 179.33(15) . . . . ?
C92 C93 C94 C95 -0.3(3) . . . . ?
F74 C94 C95 C90 -178.75(15) . . . . ?
C93 C94 C95 C90 0.9(3) . . . . ?
C91 C90 C95 C94 -0.1(2) . . . . ?
C76 C90 C95 C94 -179.12(15) . . . . ?
C105 N101 C101 C102 -58.75(17) . . . . ?
C103 N101 C101 C102 60.12(17) . . . . ?
N101 C101 C102 N102 -0.6(2) . . . . ?
C105 N101 C103 C104 57.99(17) . . . . ?
C101 N101 C103 C104 -60.64(17) . . . . ?
N101 C103 C104 N102 1.36(19) . . . . ?
C103 N101 C105 C106 -58.68(18) . . . . ?
C101 N101 C105 C106 59.76(18) . . . . ?
N101 C105 C106 N102 -0.6(2) . . . . ?
C105 C106 N102 C104 59.72(17) . . . . ?
C105 C106 N102 C102 -58.72(18) . . . . ?
C103 C104 N102 C106 -60.31(17) . . . . ?
C103 C104 N102 C102 57.92(17) . . . . ?
C101 C102 N102 C106 59.55(18) . . . . ?
C101 C102 N102 C104 -58.37(17) . . . . ?
C120 C111 C112 C113 -0.9(3) . . . . ?
C111 C112 C113 C114 2.5(2) . . . . ?
C111 C112 C113 C124 -177.14(16) . . . . ?
C112 C113 C114 C121 -0.9(2) . . . . ?
C124 C113 C114 C121 178.75(14) . . . . ?
C122 C115 C116 C117 -0.8(2) . . . . ?
C122 C115 C116 C130 176.15(14) . . . . ?
C115 C116 C117 C118 0.6(3) . . . . ?
C130 C116 C117 C118 -176.39(16) . . . . ?
C116 C117 C118 C123 0.6(3) . . . . ?
C123 N119 C120 C111 178.54(17) . . . . ?
C123 N119 C120 C121 -0.53(19) . . . . ?
C112 C111 C120 N119 178.82(17) . . . . ?
C112 C111 C120 C121 -2.2(2) . . . . ?
C113 C114 C121 C120 -2.1(2) . . . . ?
C113 C114 C121 C122 -179.72(17) . . . . ?
N119 C120 C121 C114 -177.05(14) . . . . ?
C111 C120 C121 C114 3.8(2) . . . . ?
N119 C120 C121 C122 1.11(18) . . . . ?
C111 C120 C121 C122 -178.05(15) . . . . ?
C116 C115 C122 C123 -0.2(2) . . . . ?
C116 C115 C122 C121 -176.28(17) . . . . ?
C114 C121 C122 C115 -7.0(3) . . . . ?
C120 C121 C122 C115 175.22(17) . . . . ?
C114 C121 C122 C123 176.56(17) . . . . ?
C120 C121 C122 C123 -1.24(18) . . . . ?
C120 N119 C123 C118 -177.62(17) . . . . ?
C120 N119 C123 C122 -0.29(19) . . . . ?
C117 C118 C123 N119 175.40(17) . . . . ?
C117 C118 C123 C122 -1.6(2) . . . . ?
C115 C122 C123 N119 -176.10(14) . . . . ?
C121 C122 C123 N119 0.96(18) . . . . ?
C115 C122 C123 C118 1.5(2) . . . . ?
C121 C122 C123 C118 178.53(15) . . . . ?
C114 C113 C124 C125 -156.23(15) . . . . ?
C112 C113 C124 C125 23.4(2) . . . . ?
C114 C113 C124 C129 23.6(2) . . . . ?
C112 C113 C124 C129 -156.77(15) . . . . ?
C129 C124 C125 C126 1.6(2) . . . . ?
C113 C124 C125 C126 -178.55(15) . . . . ?
C124 C125 C126 F111 178.65(15) . . . . ?
C124 C125 C126 C127 -2.6(3) . . . . ?
F111 C126 C127 C128 -179.91(15) . . . . ?
C125 C126 C127 C128 1.3(3) . . . . ?
C126 C127 C128 F112 179.10(15) . . . . ?
C126 C127 C128 C129 0.9(3) . . . . ?
F112 C128 C129 C124 -179.95(15) . . . . ?
C127 C128 C129 C124 -1.8(3) . . . . ?
C125 C124 C129 C128 0.4(2) . . . . ?
C113 C124 C129 C128 -179.39(15) . . . . ?
C115 C116 C130 C131 150.56(16) . . . . ?
C117 C116 C130 C131 -32.5(2) . . . . ?
C115 C116 C130 C135 -31.4(2) . . . . ?
C117 C116 C130 C135 145.53(17) . . . . ?
C135 C130 C131 C132 -0.9(3) . . . . ?
C116 C130 C131 C132 177.10(16) . . . . ?
C130 C131 C132 F113 -179.88(17) . . . . ?
C130 C131 C132 C133 0.5(3) . . . . ?
F113 C132 C133 C134 -179.11(17) . . . . ?
C131 C132 C133 C134 0.5(3) . . . . ?
C132 C133 C134 F114 178.47(16) . . . . ?
C132 C133 C134 C135 -1.1(3) . . . . ?
F114 C134 C135 C130 -178.93(15) . . . . ?
C133 C134 C135 C130 0.7(3) . . . . ?
C131 C130 C135 C134 0.4(2) . . . . ?
C116 C130 C135 C134 -177.65(15) . . . . ?
