#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:53:59 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267084 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/97/1559785.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_1559785
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                 107.5550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0331(4)
_cell_length_b                   13.6998(4)
_cell_length_c                   22.8049(7)
_cell_measurement_reflns_used    9562
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.9751
_cell_measurement_theta_min      2.4525
_cell_volume                     4180.1(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      150(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  0.0382
_diffrn_reflns_av_unetI/netI     0.0269
_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            145863
_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         29.995
_diffrn_reflns_theta_min         1.802
_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  0.943
_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    1.422
_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         0.332
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details
;
 Flack x determined using 9826 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1201
_refine_ls_number_reflns         22549
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0355
_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)+(0.0607P)²+0.4693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0965
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                21589
_reflns_number_total             22549
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc05899h2.cif
_cod_data_source_block           ANH-BRM-1LT-150K
_cod_depositor_comments
;Adding full bibliography for 1559768--1559785.cif.

 Adding full bibliography for 1559768--1559785.cif.
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1559785
_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 -0.04596(9) 0.58337(12) 0.36095(6) 0.0442(3) Uani 1 1 d . . . . .
F2 F -0.07447(9) 0.67260(12) 0.15828(6) 0.0460(3) Uani 1 1 d . . . . .
F3 F 0.67194(11) 0.50678(13) -0.01424(6) 0.0483(3) Uani 1 1 d . . . . .
F4 F 0.37700(10) 0.69026(12) -0.06231(6) 0.0444(3) Uani 1 1 d . . . . .
C1 C 0.42091(13) 0.63686(14) 0.37964(8) 0.0260(3) Uani 1 1 d . . . . .
H1 H 0.460575 0.641427 0.421444 0.031 Uiso 1 1 calc R U . . .
C2 C 0.31770(13) 0.63638(14) 0.36358(7) 0.0247(3) Uani 1 1 d . . . . .
H2 H 0.286655 0.642185 0.395124 0.030 Uiso 1 1 calc R U . . .
C3 C 0.25673(12) 0.62755(13) 0.30193(7) 0.0214(3) Uani 1 1 d . . . . .
C4 C 0.30239(12) 0.62096(12) 0.25548(7) 0.0208(3) Uani 1 1 d . . . . .
H4 H 0.262621 0.614490 0.213810 0.025 Uiso 1 1 calc R U . . .
C5 C 0.46417(12) 0.61620(13) 0.17163(7) 0.0213(3) Uani 1 1 d . . . . .
H5 H 0.399394 0.614097 0.142591 0.026 Uiso 1 1 calc R U . . .
C6 C 0.54919(12) 0.61532(13) 0.15177(7) 0.0218(3) Uani 1 1 d . . . . .
C7 C 0.64497(12) 0.61966(14) 0.19559(7) 0.0240(3) Uani 1 1 d . . . . .
H7 H 0.702327 0.619379 0.181689 0.029 Uiso 1 1 calc R U . . .
C8 C 0.65776(12) 0.62431(14) 0.25810(8) 0.0239(3) Uani 1 1 d . . . . .
H8 H 0.722614 0.627365 0.286997 0.029 Uiso 1 1 calc R U . . .
N9 N 0.56466(11) 0.63108(12) 0.33597(7) 0.0251(3) Uani 1 1 d . . . . .
H9 H 0.6099(19) 0.6286(19) 0.3708(11) 0.030 Uiso 1 1 d . U . . .
C10 C 0.46502(12) 0.63043(13) 0.33241(7) 0.0227(3) Uani 1 1 d . . . . .
C11 C 0.40579(12) 0.62385(12) 0.27012(7) 0.0204(3) Uani 1 1 d . . . . .
C12 C 0.47531(11) 0.62019(12) 0.23439(7) 0.0201(3) Uani 1 1 d . . . . .
C13 C 0.57251(12) 0.62436(13) 0.27730(7) 0.0216(3) Uani 1 1 d . . . . .
C14 C 0.14644(12) 0.62691(12) 0.28757(7) 0.0214(3) Uani 1 1 d . . . . .
C15 C 0.10026(13) 0.60387(14) 0.33218(8) 0.0260(3) Uani 1 1 d . . . . .
H15 H 0.139392 0.587511 0.372789 0.031 Uiso 1 1 calc R U . . .
C16 C -0.00276(14) 0.60508(15) 0.31674(9) 0.0288(4) Uani 1 1 d . . . . .
C17 C -0.06470(13) 0.62734(15) 0.25896(9) 0.0301(4) Uani 1 1 d . . . . .
H17 H -0.135427 0.627853 0.249472 0.036 Uiso 1 1 calc R U . . .
C18 C -0.01718(14) 0.64878(14) 0.21591(9) 0.0291(4) Uani 1 1 d . . . . .
C19 C 0.08528(13) 0.65016(14) 0.22841(8) 0.0260(3) Uani 1 1 d . . . . .
H19 H 0.114186 0.666789 0.197062 0.031 Uiso 1 1 calc R U . . .
C20 C 0.54034(12) 0.61044(13) 0.08539(7) 0.0228(3) Uani 1 1 d . . . . .
C21 C 0.61191(14) 0.56038(14) 0.06552(8) 0.0269(3) Uani 1 1 d . . . . .
H21 H 0.666693 0.529331 0.094516 0.032 Uiso 1 1 calc R U . . .
C22 C 0.60240(15) 0.55641(16) 0.00370(9) 0.0320(4) Uani 1 1 d . . . . .
C23 C 0.52482(16) 0.59973(17) -0.04082(8) 0.0336(4) Uani 1 1 d . . . . .
H23 H 0.519460 0.596236 -0.083304 0.040 Uiso 1 1 calc R U . . .
C24 C 0.45584(14) 0.64820(15) -0.01993(8) 0.0307(4) Uani 1 1 d . . . . .
C25 C 0.46065(13) 0.65553(14) 0.04129(8) 0.0265(3) Uani 1 1 d . . . . .
H25 H 0.411019 0.690383 0.053264 0.032 Uiso 1 1 calc R U . . .
N31 N 0.71296(10) 0.60901(12) 0.45204(6) 0.0247(3) Uani 1 1 d . . . . .
C31 C 0.81190(13) 0.60765(15) 0.44238(8) 0.0263(3) Uani 1 1 d . . . . .
H31A H 0.819398 0.665618 0.418224 0.032 Uiso 1 1 calc R U . . .
H31B H 0.818405 0.548569 0.418884 0.032 Uiso 1 1 calc R U . . .
C32 C 0.89449(12) 0.60793(15) 0.50509(8) 0.0267(3) Uani 1 1 d . . . . .
H32A H 0.937903 0.550045 0.507997 0.032 Uiso 1 1 calc R U . . .
H32B H 0.936379 0.667031 0.508380 0.032 Uiso 1 1 calc R U . . .
C33 C 0.70277(15) 0.52175(15) 0.48699(10) 0.0327(4) Uani 1 1 d . . . . .
H33A H 0.707292 0.462545 0.463083 0.039 Uiso 1 1 calc R U . . .
H33B H 0.636508 0.521988 0.494015 0.039 Uiso 1 1 calc R U . . .
C34 C 0.78565(16) 0.51953(15) 0.54928(9) 0.0309(4) Uani 1 1 d . . . . .
H34A H 0.755107 0.517809 0.583140 0.037 Uiso 1 1 calc R U . . .
H34B H 0.826519 0.459838 0.551968 0.037 Uiso 1 1 calc R U . . .
C35 C 0.70563(14) 0.69619(15) 0.48829(9) 0.0290(4) Uani 1 1 d . . . . .
H35A H 0.638617 0.698775 0.494202 0.035 Uiso 1 1 calc R U . . .
H35B H 0.714246 0.755648 0.465746 0.035 Uiso 1 1 calc R U . . .
C36 C 0.78667(14) 0.69331(14) 0.55160(8) 0.0268(3) Uani 1 1 d . . . . .
H36A H 0.828368 0.752884 0.557025 0.032 Uiso 1 1 calc R U . . .
H36B H 0.754488 0.691669 0.584701 0.032 Uiso 1 1 calc R U . . .
N32 N 0.84998(11) 0.60645(12) 0.55588(6) 0.0253(3) Uani 1 1 d . . . . .
F41 F 1.62450(10) 0.58120(13) 0.63607(6) 0.0487(4) Uani 1 1 d . . . . .
F42 F 1.66129(9) 0.64811(12) 0.84279(6) 0.0465(4) Uani 1 1 d . . . . .
F43 F 0.89541(12) 0.59714(15) 1.01899(7) 0.0596(5) Uani 1 1 d . . . . .
F44 F 1.21630(13) 0.73087(16) 1.05937(7) 0.0651(5) Uani 1 1 d . . . . .
C41 C 1.16138(13) 0.62462(15) 0.62157(7) 0.0263(3) Uani 1 1 d . . . . .
H41 H 1.121499 0.623931 0.579706 0.032 Uiso 1 1 calc R U . . .
C42 C 1.26451(13) 0.62646(14) 0.63728(7) 0.0252(3) Uani 1 1 d . . . . .
H42 H 1.295105 0.629170 0.605399 0.030 Uiso 1 1 calc R U . . .
C43 C 1.32607(12) 0.62446(13) 0.69904(7) 0.0212(3) Uani 1 1 d . . . . .
C44 C 1.28078(12) 0.62365(12) 0.74595(7) 0.0206(3) Uani 1 1 d . . . . .
H44 H 1.320800 0.622319 0.787778 0.025 Uiso 1 1 calc R U . . .
C45 C 1.11842(12) 0.63380(13) 0.82990(7) 0.0220(3) Uani 1 1 d . . . . .
H45 H 1.183086 0.633056 0.859099 0.026 Uiso 1 1 calc R U . . .
C46 C 1.03335(13) 0.64092(13) 0.84958(7) 0.0237(3) Uani 1 1 d . . . . .
C47 C 0.93773(13) 0.64153(14) 0.80543(8) 0.0268(3) Uani 1 1 d . . . . .
H47 H 0.880255 0.646992 0.818997 0.032 Uiso 1 1 calc R U . . .
C48 C 0.92538(13) 0.63441(14) 0.74311(8) 0.0261(3) Uani 1 1 d . . . . .
H48 H 0.860626 0.634164 0.714010 0.031 Uiso 1 1 calc R U . . .
N49 N 1.01784(11) 0.62475(12) 0.66538(6) 0.0245(3) Uani 1 1 d . . . . .
H49 H 0.9647(19) 0.6231(19) 0.6322(11) 0.029 Uiso 1 1 d . U . . .
C50 C 1.11762(12) 0.62379(13) 0.66881(7) 0.0220(3) Uani 1 1 d . . . . .
C51 C 1.17700(12) 0.62479(12) 0.73125(7) 0.0203(3) Uani 1 1 d . . . . .
C52 C 1.10776(12) 0.62779(12) 0.76720(7) 0.0205(3) Uani 1 1 d . . . . .
C53 C 1.01086(12) 0.62760(13) 0.72429(7) 0.0220(3) Uani 1 1 d . . . . .
C54 C 1.43665(12) 0.62293(12) 0.71332(7) 0.0209(3) Uani 1 1 d . . . . .
C55 C 1.48111(13) 0.60304(14) 0.66712(8) 0.0262(3) Uani 1 1 d . . . . .
H55 H 1.440841 0.591180 0.626084 0.031 Uiso 1 1 calc R U . . .
C56 C 1.58388(14) 0.60090(15) 0.68198(9) 0.0296(4) Uani 1 1 d . . . . .
C57 C 1.64742(13) 0.61565(15) 0.73999(9) 0.0299(4) Uani 1 1 d . . . . .
H57 H 1.718034 0.613516 0.748922 0.036 Uiso 1 1 calc R U . . .
C58 C 1.60174(13) 0.63374(15) 0.78436(8) 0.0286(4) Uani 1 1 d . . . . .
C59 C 1.50005(13) 0.63924(13) 0.77305(8) 0.0254(3) Uani 1 1 d . . . . .
H59 H 1.472868 0.653975 0.805454 0.030 Uiso 1 1 calc R U . . .
C60 C 1.04161(14) 0.64901(14) 0.91584(8) 0.0275(4) Uani 1 1 d . . . . .
C61 C 0.96326(15) 0.61859(17) 0.93760(9) 0.0344(4) Uani 1 1 d . . . . .
H61 H 0.904164 0.591625 0.910169 0.041 Uiso 1 1 calc R U . . .
C62 C 0.97278(18) 0.6282(2) 0.99940(10) 0.0428(5) Uani 1 1 d . . . . .
C63 C 1.0556(2) 0.6654(2) 1.04183(10) 0.0490(6) Uani 1 1 d . . . . .
H63 H 1.060223 0.671077 1.084115 0.059 Uiso 1 1 calc R U . . .
C64 C 1.13214(18) 0.6940(2) 1.01932(9) 0.0436(5) Uani 1 1 d . . . . .
C65 C 1.12790(16) 0.68782(16) 0.95800(9) 0.0341(4) Uani 1 1 d . . . . .
H65 H 1.182331 0.709418 0.944710 0.041 Uiso 1 1 calc R U . . .
F71 F 0.92934(10) 0.41572(17) 0.85509(8) 0.0642(5) Uani 1 1 d . . . . .
F72 F 0.76039(10) 0.35919(11) 0.64744(6) 0.0431(3) Uani 1 1 d . . . . .
F73 F -0.17227(9) 0.27517(12) 0.48284(6) 0.0472(3) Uani 1 1 d . . . . .
F74 F 0.08812(11) 0.42730(11) 0.42793(5) 0.0423(3) Uani 1 1 d . . . . .
C71 C 0.48128(14) 0.37922(16) 0.87075(8) 0.0292(4) Uani 1 1 d . . . . .
H71 H 0.482815 0.380767 0.912675 0.035 Uiso 1 1 calc R U . . .
C72 C 0.56854(13) 0.37874(15) 0.85468(8) 0.0278(3) Uani 1 1 d . . . . .
H72 H 0.630626 0.380034 0.886396 0.033 Uiso 1 1 calc R U . . .
C73 C 0.56900(12) 0.37641(13) 0.79275(7) 0.0212(3) Uani 1 1 d . . . . .
C74 C 0.47756(12) 0.37374(13) 0.74641(7) 0.0206(3) Uani 1 1 d . . . . .
H74 H 0.476186 0.372050 0.704516 0.025 Uiso 1 1 calc R U . . .
C75 C 0.23201(12) 0.36627(13) 0.66311(7) 0.0215(3) Uani 1 1 d . . . . .
H75 H 0.267599 0.363853 0.633701 0.026 Uiso 1 1 calc R U . . .
C76 C 0.12776(12) 0.36503(13) 0.64391(7) 0.0218(3) Uani 1 1 d . . . . .
C77 C 0.07627(12) 0.36985(14) 0.68851(8) 0.0248(3) Uani 1 1 d . . . . .
H77 H 0.005269 0.370086 0.675104 0.030 Uiso 1 1 calc R U . . .
C78 C 0.12540(13) 0.37422(14) 0.75058(8) 0.0255(3) Uani 1 1 d . . . . .
H78 H 0.089500 0.377369 0.779808 0.031 Uiso 1 1 calc R U . . .
N79 N 0.29498(11) 0.37762(13) 0.82757(7) 0.0267(3) Uani 1 1 d . . . . .
H79 H 0.2784(18) 0.3819(19) 0.8625(12) 0.032 Uiso 1 1 d . U . . .
C80 C 0.39086(13) 0.37736(14) 0.82368(7) 0.0232(3) Uani 1 1 d . . . . .
C81 C 0.38828(12) 0.37356(12) 0.76125(7) 0.0205(3) Uani 1 1 d . . . . .
C82 C 0.28374(12) 0.37107(12) 0.72577(7) 0.0201(3) Uani 1 1 d . . . . .
C83 C 0.22955(12) 0.37385(13) 0.76914(7) 0.0219(3) Uani 1 1 d . . . . .
C84 C 0.66524(12) 0.37863(12) 0.77838(8) 0.0220(3) Uani 1 1 d . . . . .
C85 C 0.75550(14) 0.39582(16) 0.82444(9) 0.0320(4) Uani 1 1 d . . . . .
H85 H 0.756283 0.404754 0.865892 0.038 Uiso 1 1 calc R U . . .
C86 C 0.84312(15) 0.39965(19) 0.80910(11) 0.0391(5) Uani 1 1 d . . . . .
C87 C 0.84865(15) 0.38896(16) 0.75060(11) 0.0364(4) Uani 1 1 d . . . . .
H87 H 0.910126 0.393211 0.741315 0.044 Uiso 1 1 calc R U . . .
C88 C 0.75918(14) 0.37161(14) 0.70604(9) 0.0291(4) Uani 1 1 d . . . . .
C89 C 0.66906(14) 0.36562(14) 0.71826(8) 0.0268(3) Uani 1 1 d . . . . .
H89 H 0.609508 0.352665 0.685895 0.032 Uiso 1 1 calc R U . . .
C90 C 0.06946(12) 0.35956(13) 0.57797(7) 0.0232(3) Uani 1 1 d . . . . .
C91 C -0.02574(13) 0.31691(15) 0.56007(8) 0.0278(3) Uani 1 1 d . . . . .
H91 H -0.052691 0.289541 0.589923 0.033 Uiso 1 1 calc R U . . .
C92 C -0.07996(14) 0.31517(16) 0.49840(9) 0.0329(4) Uani 1 1 d . . . . .
C93 C -0.04525(15) 0.35106(17) 0.45239(8) 0.0345(4) Uani 1 1 d . . . . .
H93 H -0.083591 0.348246 0.410251 0.041 Uiso 1 1 calc R U . . .
C94 C 0.04904(15) 0.39141(15) 0.47163(8) 0.0309(4) Uani 1 1 d . . . . .
C95 C 0.10722(14) 0.39766(14) 0.53229(8) 0.0265(3) Uani 1 1 d . . . . .
H95 H 0.171460 0.427124 0.542899 0.032 Uiso 1 1 calc R U . . .
N101 N 0.25386(11) 0.37393(13) 0.94184(6) 0.0254(3) Uani 1 1 d . . . . .
C101 C 0.14635(13) 0.38745(15) 0.93328(8) 0.0285(4) Uani 1 1 d . . . . .
H101 H 0.108378 0.331967 0.909587 0.034 Uiso 1 1 calc R U . . .
H102 H 0.122906 0.448083 0.909727 0.034 Uiso 1 1 calc R U . . .
C102 C 0.12746(13) 0.39378(16) 0.99654(9) 0.0296(4) Uani 1 1 d . . . . .
H103 H 0.096287 0.457345 1.000335 0.035 Uiso 1 1 calc R U . . .
H104 H 0.080848 0.341365 0.999932 0.035 Uiso 1 1 calc R U . . .
C103 C 0.28629(16) 0.28312(15) 0.97614(9) 0.0331(4) Uani 1 1 d . . . . .
H105 H 0.358144 0.272066 0.981529 0.040 Uiso 1 1 calc R U . . .
H106 H 0.248289 0.227400 0.952748 0.040 Uiso 1 1 calc R U . . .
C104 C 0.26878(16) 0.28941(15) 1.03973(9) 0.0326(4) Uani 1 1 d . . . . .
H107 H 0.224500 0.235426 1.044090 0.039 Uiso 1 1 calc R U . . .
H108 H 0.333331 0.282412 1.072509 0.039 Uiso 1 1 calc R U . . .
C105 C 0.30851(15) 0.45640(16) 0.97744(9) 0.0324(4) Uani 1 1 d . . . . .
H109 H 0.286093 0.517868 0.954624 0.039 Uiso 1 1 calc R U . . .
H110 H 0.380874 0.448650 0.983096 0.039 Uiso 1 1 calc R U . . .
C106 C 0.29054(15) 0.46198(15) 1.04082(8) 0.0309(4) Uani 1 1 d . . . . .
H111 H 0.354998 0.455667 1.073762 0.037 Uiso 1 1 calc R U . . .
H112 H 0.261062 0.526085 1.045489 0.037 Uiso 1 1 calc R U . . .
N102 N 0.22276(11) 0.38359(13) 1.04663(6) 0.0264(3) Uani 1 1 d . . . . .
F111 F -0.46265(9) 0.33079(11) 1.13605(6) 0.0402(3) Uani 1 1 d . . . . .
F112 F -0.29299(10) 0.40874(11) 1.34094(5) 0.0403(3) Uani 1 1 d . . . . .
F113 F 0.63089(10) 0.27999(15) 1.50661(7) 0.0585(4) Uani 1 1 d . . . . .
F114 F 0.37492(13) 0.45416(13) 1.55244(6) 0.0517(4) Uani 1 1 d . . . . .
C111 C -0.01860(13) 0.40964(14) 1.11600(8) 0.0258(3) Uani 1 1 d . . . . .
H113 H -0.020715 0.420328 1.074468 0.031 Uiso 1 1 calc R U . . .
C112 C -0.10545(13) 0.40677(14) 1.13277(8) 0.0249(3) Uani 1 1 d . . . . .
H114 H -0.167683 0.417015 1.102130 0.030 Uiso 1 1 calc R U . . .
C113 C -0.10462(12) 0.38907(12) 1.19408(7) 0.0208(3) Uani 1 1 d . . . . .
C114 C -0.01311(12) 0.37844(12) 1.23963(7) 0.0200(3) Uani 1 1 d . . . . .
H115 H -0.011092 0.367712 1.281145 0.024 Uiso 1 1 calc R U . . .
C115 C 0.23116(12) 0.36861(13) 1.32116(7) 0.0203(3) Uani 1 1 d . . . . .
H116 H 0.195370 0.364408 1.350412 0.024 Uiso 1 1 calc R U . . .
C116 C 0.33586(12) 0.36757(13) 1.34051(7) 0.0214(3) Uani 1 1 d . . . . .
C117 C 0.38722(12) 0.37242(14) 1.29606(8) 0.0250(3) Uani 1 1 d . . . . .
H117 H 0.458201 0.370665 1.309404 0.030 Uiso 1 1 calc R U . . .
C118 C 0.33790(13) 0.37965(14) 1.23371(8) 0.0251(3) Uani 1 1 d . . . . .
H118 H 0.373782 0.382840 1.204479 0.030 Uiso 1 1 calc R U . . .
N119 N 0.16810(11) 0.39500(12) 1.15724(7) 0.0252(3) Uani 1 1 d . . . . .
H119 H 0.1886(18) 0.3927(18) 1.1243(11) 0.030 Uiso 1 1 d . U . . .
C120 C 0.07205(13) 0.39640(13) 1.16183(7) 0.0225(3) Uani 1 1 d . . . . .
C121 C 0.07545(12) 0.38364(12) 1.22396(7) 0.0198(3) Uani 1 1 d . . . . .
C122 C 0.18008(11) 0.37584(12) 1.25874(7) 0.0194(3) Uani 1 1 d . . . . .
C123 C 0.23415(12) 0.38207(13) 1.21540(7) 0.0218(3) Uani 1 1 d . . . . .
C124 C -0.19993(12) 0.38190(12) 1.20957(7) 0.0216(3) Uani 1 1 d . . . . .
C125 C -0.28919(13) 0.35703(13) 1.16459(8) 0.0246(3) Uani 1 1 d . . . . .
H125 H -0.289642 0.343045 1.123708 0.030 Uiso 1 1 calc R U . . .
C126 C -0.37615(13) 0.35317(14) 1.18050(9) 0.0282(4) Uani 1 1 d . . . . .
C127 C -0.38123(13) 0.36884(15) 1.23913(9) 0.0295(4) Uani 1 1 d . . . . .
H127 H -0.442202 0.364426 1.248999 0.035 Uiso 1 1 calc R U . . .
C128 C -0.29198(14) 0.39132(14) 1.28245(8) 0.0278(4) Uani 1 1 d . . . . .
C129 C -0.20237(13) 0.39964(13) 1.26966(8) 0.0242(3) Uani 1 1 d . . . . .
H129 H -0.143149 0.417140 1.301096 0.029 Uiso 1 1 calc R U . . .
C130 C 0.39326(12) 0.36581(13) 1.40648(7) 0.0232(3) Uani 1 1 d . . . . .
C131 C 0.48702(14) 0.32061(16) 1.42655(8) 0.0298(4) Uani 1 1 d . . . . .
H131 H 0.513538 0.288144 1.398110 0.036 Uiso 1 1 calc R U . . .
C132 C 0.54035(14) 0.32388(18) 1.48820(9) 0.0371(5) Uani 1 1 d . . . . .
C133 C 0.50659(16) 0.36852(19) 1.53218(9) 0.0392(5) Uani 1 1 d . . . . .
H133 H 0.544886 0.370095 1.574352 0.047 Uiso 1 1 calc R U . . .
C134 C 0.41326(16) 0.41087(16) 1.51085(8) 0.0338(4) Uani 1 1 d . . . . .
C135 C 0.35613(14) 0.41147(14) 1.45005(8) 0.0273(3) Uani 1 1 d . . . . .
H135 H 0.292551 0.442341 1.437842 0.033 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 117.89(15) . . ?
C2 C1 H1 121.1 . . ?
C10 C1 H1 121.1 . . ?
C1 C2 C3 122.36(16) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
C4 C3 C2 118.78(15) . . ?
C4 C3 C14 121.30(14) . . ?
C2 C3 C14 119.92(15) . . ?
C11 C4 C3 120.09(14) . . ?
C11 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C12 C5 C6 119.39(14) . . ?
C12 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C7 119.53(15) . . ?
C5 C6 C20 120.95(14) . . ?
C7 C6 C20 119.52(15) . . ?
C8 C7 C6 122.04(15) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C13 117.86(15) . . ?
C7 C8 H8 121.1 . . ?
C13 C8 H8 121.1 . . ?
C10 N9 C13 108.65(13) . . ?
C10 N9 H9 120.7(17) . . ?
C13 N9 H9 130.2(17) . . ?
N9 C10 C1 129.25(15) . . ?
N9 C10 C11 109.76(14) . . ?
C1 C10 C11 120.99(15) . . ?
C4 C11 C10 119.85(15) . . ?
C4 C11 C12 134.15(14) . . ?
C10 C11 C12 105.99(13) . . ?
C5 C12 C13 119.76(15) . . ?
C5 C12 C11 133.89(14) . . ?
C13 C12 C11 106.33(13) . . ?
N9 C13 C8 129.28(14) . . ?
N9 C13 C12 109.28(14) . . ?
C8 C13 C12 121.41(15) . . ?
C15 C14 C19 117.97(15) . . ?
C15 C14 C3 121.54(15) . . ?
C19 C14 C3 120.49(15) . . ?
C16 C15 C14 119.43(16) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
F1 C16 C17 117.74(16) . . ?
F1 C16 C15 118.41(17) . . ?
C17 C16 C15 123.85(17) . . ?
C18 C17 C16 115.40(16) . . ?
C18 C17 H17 122.3 . . ?
C16 C17 H17 122.3 . . ?
F2 C18 C17 118.01(17) . . ?
F2 C18 C19 118.23(17) . . ?
C17 C18 C19 123.74(17) . . ?
C18 C19 C14 119.61(17) . . ?
C18 C19 H19 120.2 . . ?
C14 C19 H19 120.2 . . ?
C21 C20 C25 118.61(16) . . ?
C21 C20 C6 120.35(15) . . ?
C25 C20 C6 121.04(16) . . ?
C22 C21 C20 119.57(17) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
F3 C22 C21 118.34(18) . . ?
F3 C22 C23 118.41(17) . . ?
C21 C22 C23 123.25(19) . . ?
C24 C23 C22 115.81(17) . . ?
C24 C23 H23 122.1 . . ?
C22 C23 H23 122.1 . . ?
F4 C24 C23 117.82(17) . . ?
F4 C24 C25 118.00(19) . . ?
C23 C24 C25 124.18(18) . . ?
C24 C25 C20 118.58(18) . . ?
C24 C25 H25 120.7 . . ?
C20 C25 H25 120.7 . . ?
C33 N31 C31 108.80(15) . . ?
C33 N31 C35 108.71(14) . . ?
C31 N31 C35 108.86(15) . . ?
N31 C31 C32 109.87(13) . . ?
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 110.50(13) . . ?
N32 C32 H32A 109.6 . . ?
C31 C32 H32A 109.6 . . ?
N32 C32 H32B 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
N31 C33 C34 110.28(15) . . ?
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 110.28(15) . . ?
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 110.31(14) . . ?
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 110.01(14) . . ?
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 . . ?
C36 N32 C32 109.13(15) . . ?
C36 N32 C34 107.93(14) . . ?
C32 N32 C34 108.83(14) . . ?
C42 C41 C50 118.13(15) . . ?
C42 C41 H41 120.9 . . ?
C50 C41 H41 120.9 . . ?
C41 C42 C43 122.37(15) . . ?
C41 C42 H42 118.8 . . ?
C43 C42 H42 118.8 . . ?
C44 C43 C42 118.69(15) . . ?
C44 C43 C54 121.15(14) . . ?
C42 C43 C54 120.17(14) . . ?
C51 C44 C43 119.93(14) . . ?
C51 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C52 C45 C46 119.66(15) . . ?
C52 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C45 C46 C47 119.33(15) . . ?
C45 C46 C60 121.29(15) . . ?
C47 C46 C60 119.37(15) . . ?
C48 C47 C46 121.97(16) . . ?
C48 C47 H47 119.0 . . ?
C46 C47 H47 119.0 . . ?
C47 C48 C53 117.95(15) . . ?
C47 C48 H48 121.0 . . ?
C53 C48 H48 121.0 . . ?
C53 N49 C50 108.35(13) . . ?
C53 N49 H49 122.9(16) . . ?
C50 N49 H49 128.7(16) . . ?
N49 C50 C41 129.33(15) . . ?
N49 C50 C51 109.66(14) . . ?
C41 C50 C51 120.99(15) . . ?
C44 C51 C50 119.82(14) . . ?
C44 C51 C52 134.06(14) . . ?
C50 C51 C52 106.11(13) . . ?
C45 C52 C53 119.50(15) . . ?
C45 C52 C51 134.35(15) . . ?
C53 C52 C51 106.10(13) . . ?
N49 C53 C48 128.58(15) . . ?
N49 C53 C52 109.77(14) . . ?
C48 C53 C52 121.57(15) . . ?
C59 C54 C55 117.69(15) . . ?
C59 C54 C43 121.68(15) . . ?
C55 C54 C43 120.62(15) . . ?
C56 C55 C54 119.24(16) . . ?
C56 C55 H55 120.4 . . ?
C54 C55 H55 120.4 . . ?
F41 C56 C57 118.07(17) . . ?
F41 C56 C55 117.69(17) . . ?
C57 C56 C55 124.23(17) . . ?
C56 C57 C58 115.20(16) . . ?
C56 C57 H57 122.4 . . ?
C58 C57 H57 122.4 . . ?
F42 C58 C59 118.27(17) . . ?
F42 C58 C57 117.62(16) . . ?
C59 C58 C57 124.10(17) . . ?
C58 C59 C54 119.51(16) . . ?
C58 C59 H59 120.2 . . ?
C54 C59 H59 120.2 . . ?
C61 C60 C65 118.52(17) . . ?
C61 C60 C46 120.69(17) . . ?
C65 C60 C46 120.79(17) . . ?
C62 C61 C60 119.3(2) . . ?
C62 C61 H61 120.4 . . ?
C60 C61 H61 120.4 . . ?
F43 C62 C63 118.45(19) . . ?
F43 C62 C61 117.6(2) . . ?
C63 C62 C61 123.9(2) . . ?
C62 C63 C64 115.70(19) . . ?
C62 C63 H63 122.2 . . ?
C64 C63 H63 122.2 . . ?
F44 C64 C63 118.3(2) . . ?
F44 C64 C65 117.8(2) . . ?
C63 C64 C65 123.9(2) . . ?
C64 C65 C60 118.7(2) . . ?
C64 C65 H65 120.6 . . ?
C60 C65 H65 120.6 . . ?
C72 C71 C80 118.03(15) . . ?
C72 C71 H71 121.0 . . ?
C80 C71 H71 121.0 . . ?
C71 C72 C73 122.47(16) . . ?
C71 C72 H72 118.8 . . ?
C73 C72 H72 118.8 . . ?
C74 C73 C72 118.47(15) . . ?
C74 C73 C84 121.59(14) . . ?
C72 C73 C84 119.93(15) . . ?
C81 C74 C73 120.34(14) . . ?
C81 C74 H74 119.8 . . ?
C73 C74 H74 119.8 . . ?
C76 C75 C82 119.63(14) . . ?
C76 C75 H75 120.2 . . ?
C82 C75 H75 120.2 . . ?
C75 C76 C77 119.22(15) . . ?
C75 C76 C90 121.68(14) . . ?
C77 C76 C90 119.10(15) . . ?
C78 C77 C76 122.35(15) . . ?
C78 C77 H77 118.8 . . ?
C76 C77 H77 118.8 . . ?
C77 C78 C83 117.80(15) . . ?
C77 C78 H78 121.1 . . ?
C83 C78 H78 121.1 . . ?
C83 N79 C80 108.56(13) . . ?
C83 N79 H79 126.0(16) . . ?
C80 N79 H79 125.4(16) . . ?
N79 C80 C71 129.17(15) . . ?
N79 C80 C81 109.68(14) . . ?
C71 C80 C81 121.14(15) . . ?
C74 C81 C80 119.53(15) . . ?
C74 C81 C82 134.35(15) . . ?
C80 C81 C82 106.12(14) . . ?
C75 C82 C83 119.51(14) . . ?
C75 C82 C81 134.46(15) . . ?
C83 C82 C81 106.02(13) . . ?
N79 C83 C78 128.90(15) . . ?
N79 C83 C82 109.62(14) . . ?
C78 C83 C82 121.47(15) . . ?
C89 C84 C85 117.58(16) . . ?
C89 C84 C73 121.36(15) . . ?
C85 C84 C73 121.04(16) . . ?
C86 C85 C84 119.40(18) . . ?
C86 C85 H85 120.3 . . ?
C84 C85 H85 120.3 . . ?
F71 C86 C87 118.10(19) . . ?
F71 C86 C85 117.7(2) . . ?
C87 C86 C85 124.16(19) . . ?
C86 C87 C88 115.53(18) . . ?
C86 C87 H87 122.2 . . ?
C88 C87 H87 122.2 . . ?
F72 C88 C87 118.06(17) . . ?
F72 C88 C89 118.58(17) . . ?
C87 C88 C89 123.35(18) . . ?
C88 C89 C84 119.97(17) . . ?
C88 C89 H89 120.0 . . ?
C84 C89 H89 120.0 . . ?
C91 C90 C95 118.61(16) . . ?
C91 C90 C76 120.19(15) . . ?
C95 C90 C76 121.19(16) . . ?
C92 C91 C90 119.16(18) . . ?
C92 C91 H91 120.4 . . ?
C90 C91 H91 120.4 . . ?
F73 C92 C93 118.49(17) . . ?
F73 C92 C91 117.62(19) . . ?
C93 C92 C91 123.88(19) . . ?
C92 C93 C94 115.34(17) . . ?
C92 C93 H93 122.3 . . ?
C94 C93 H93 122.3 . . ?
F74 C94 C93 118.07(17) . . ?
F74 C94 C95 117.54(18) . . ?
C93 C94 C95 124.39(18) . . ?
C94 C95 C90 118.61(18) . . ?
C94 C95 H95 120.7 . . ?
C90 C95 H95 120.7 . . ?
C105 N101 C103 109.39(15) . . ?
C105 N101 C101 108.68(15) . . ?
C103 N101 C101 108.53(15) . . ?
N101 C101 C102 109.90(13) . . ?
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 110.22(14) . . ?
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 109.99(15) . . ?
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 110.38(15) . . ?
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 110.56(15) . . ?
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 110.00(15) . . ?
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 108.34(15) . . ?
C106 N102 C102 108.71(15) . . ?
C104 N102 C102 108.87(15) . . ?
C112 C111 C120 118.04(15) . . ?
C112 C111 H113 121.0 . . ?
C120 C111 H113 121.0 . . ?
C111 C112 C113 122.16(15) . . ?
C111 C112 H114 118.9 . . ?
C113 C112 H114 118.9 . . ?
C114 C113 C112 119.01(15) . . ?
C114 C113 C124 120.58(14) . . ?
C112 C113 C124 120.41(14) . . ?
C113 C114 C121 119.69(14) . . ?
C113 C114 H115 120.2 . . ?
C121 C114 H115 120.2 . . ?
C122 C115 C116 119.40(14) . . ?
C122 C115 H116 120.3 . . ?
C116 C115 H116 120.3 . . ?
C115 C116 C117 119.18(14) . . ?
C115 C116 C130 121.26(14) . . ?
C117 C116 C130 119.51(15) . . ?
C118 C117 C116 122.38(16) . . ?
C118 C117 H117 118.8 . . ?
C116 C117 H117 118.8 . . ?
C117 C118 C123 117.68(15) . . ?
C117 C118 H118 121.2 . . ?
C123 C118 H118 121.2 . . ?
C123 N119 C120 108.42(14) . . ?
C123 N119 H119 121.0(16) . . ?
C120 N119 H119 129.9(16) . . ?
N119 C120 C111 129.42(15) . . ?
N119 C120 C121 109.58(14) . . ?
C111 C120 C121 120.99(15) . . ?
C114 C121 C120 119.99(14) . . ?
C114 C121 C122 133.71(14) . . ?
C120 C121 C122 106.28(13) . . ?
C115 C122 C123 119.90(14) . . ?
C115 C122 C121 133.69(14) . . ?
C123 C122 C121 106.34(13) . . ?
N119 C123 C118 129.11(15) . . ?
N119 C123 C122 109.37(14) . . ?
C118 C123 C122 121.44(15) . . ?
C125 C124 C129 118.54(15) . . ?
C125 C124 C113 120.81(15) . . ?
C129 C124 C113 120.65(15) . . ?
C126 C125 C124 119.01(16) . . ?
C126 C125 H125 120.5 . . ?
C124 C125 H125 120.5 . . ?
F111 C126 C125 118.38(17) . . ?
F111 C126 C127 117.54(16) . . ?
C125 C126 C127 124.07(17) . . ?
C128 C127 C126 115.43(16) . . ?
C128 C127 H127 122.3 . . ?
C126 C127 H127 122.3 . . ?
F112 C128 C127 117.85(16) . . ?
F112 C128 C129 118.24(16) . . ?
C127 C128 C129 123.89(17) . . ?
C128 C129 C124 119.01(16) . . ?
C128 C129 H129 120.5 . . ?
C124 C129 H129 120.5 . . ?
C131 C130 C135 118.66(16) . . ?
C131 C130 C116 120.66(16) . . ?
C135 C130 C116 120.66(16) . . ?
C132 C131 C130 119.08(19) . . ?
C132 C131 H131 120.5 . . ?
C130 C131 H131 120.5 . . ?
F113 C132 C133 118.00(18) . . ?
F113 C132 C131 118.1(2) . . ?
C133 C132 C131 123.9(2) . . ?
C132 C133 C134 115.41(17) . . ?
C132 C133 H133 122.3 . . ?
C134 C133 H133 122.3 . . ?
F114 C134 C135 117.9(2) . . ?
F114 C134 C133 118.07(18) . . ?
C135 C134 C133 124.07(19) . . ?
C134 C135 C130 118.91(18) . . ?
C134 C135 H135 120.5 . . ?
C130 C135 H135 120.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C16 1.357(2) . ?
F2 C18 1.357(2) . ?
F3 C22 1.350(2) . ?
F4 C24 1.358(2) . ?
C1 C2 1.383(2) . ?
C1 C10 1.397(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.413(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(2) . ?
C3 C14 1.482(2) . ?
C4 C11 1.388(2) . ?
C4 H4 0.9500 . ?
C5 C12 1.393(2) . ?
C5 C6 1.398(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.414(2) . ?
C6 C20 1.483(2) . ?
C7 C8 1.383(2) . ?
C7 H7 0.9500 . ?
C8 C13 1.392(2) . ?
C8 H8 0.9500 . ?
N9 C10 1.376(2) . ?
N9 C13 1.378(2) . ?
N9 H9 0.86(2) . ?
C10 C11 1.416(2) . ?
C11 C12 1.448(2) . ?
C12 C13 1.420(2) . ?
C14 C15 1.397(2) . ?
C14 C19 1.400(2) . ?
C15 C16 1.381(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(3) . ?
C17 C18 1.375(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.400(3) . ?
C20 C25 1.402(2) . ?
C21 C22 1.377(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(3) . ?
C23 C24 1.372(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(3) . ?
C25 H25 0.9500 . ?
N31 C33 1.467(3) . ?
N31 C31 1.470(2) . ?
N31 C35 1.474(2) . ?
C31 C32 1.545(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 N32 1.473(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.541(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N32 1.474(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.546(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 N32 1.471(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
F41 C56 1.362(2) . ?
F42 C58 1.357(2) . ?
F43 C62 1.361(3) . ?
F44 C64 1.354(3) . ?
C41 C42 1.382(2) . ?
C41 C50 1.392(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.413(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.399(2) . ?
C43 C54 1.487(2) . ?
C44 C51 1.393(2) . ?
C44 H44 0.9500 . ?
C45 C52 1.394(2) . ?
C45 C46 1.400(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.414(2) . ?
C46 C60 1.484(2) . ?
C47 C48 1.382(2) . ?
C47 H47 0.9500 . ?
C48 C53 1.394(2) . ?
C48 H48 0.9500 . ?
N49 C53 1.377(2) . ?
N49 C50 1.379(2) . ?
N49 H49 0.89(2) . ?
C50 C51 1.417(2) . ?
C51 C52 1.449(2) . ?
C52 C53 1.416(2) . ?
C54 C59 1.402(2) . ?
C54 C55 1.403(2) . ?
C55 C56 1.379(2) . ?
C55 H55 0.9500 . ?
C56 C57 1.369(3) . ?
C57 C58 1.374(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.374(2) . ?
C59 H59 0.9500 . ?
C60 C61 1.399(3) . ?
C60 C65 1.404(3) . ?
C61 C62 1.381(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.367(4) . ?
C63 C64 1.379(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.384(3) . ?
C65 H65 0.9500 . ?
F71 C86 1.359(2) . ?
F72 C88 1.352(2) . ?
F73 C92 1.352(2) . ?
F74 C94 1.366(2) . ?
C71 C72 1.380(3) . ?
C71 C80 1.393(2) . ?
C71 H71 0.9500 . ?
C72 C73 1.414(2) . ?
C72 H72 0.9500 . ?
C73 C74 1.395(2) . ?
C73 C84 1.483(2) . ?
C74 C81 1.393(2) . ?
C74 H74 0.9500 . ?
C75 C76 1.395(2) . ?
C75 C82 1.395(2) . ?
C75 H75 0.9500 . ?
C76 C77 1.416(2) . ?
C76 C90 1.481(2) . ?
C77 C78 1.376(2) . ?
C77 H77 0.9500 . ?
C78 C83 1.394(2) . ?
C78 H78 0.9500 . ?
N79 C83 1.372(2) . ?
N79 C80 1.375(2) . ?
N79 H79 0.90(3) . ?
C80 C81 1.414(2) . ?
C81 C82 1.446(2) . ?
C82 C83 1.418(2) . ?
C84 C89 1.400(2) . ?
C84 C85 1.400(2) . ?
C85 C86 1.377(3) . ?
C85 H85 0.9500 . ?
C86 C87 1.367(3) . ?
C87 C88 1.377(3) . ?
C87 H87 0.9500 . ?
C88 C89 1.377(2) . ?
C89 H89 0.9500 . ?
C90 C91 1.401(3) . ?
C90 C95 1.404(2) . ?
C91 C92 1.383(3) . ?
C91 H91 0.9500 . ?
C92 C93 1.374(3) . ?
C93 C94 1.378(3) . ?
C93 H93 0.9500 . ?
C94 C95 1.381(3) . ?
C95 H95 0.9500 . ?
N101 C105 1.466(3) . ?
N101 C103 1.467(3) . ?
N101 C101 1.473(2) . ?
C101 C102 1.546(3) . ?
C101 H101 0.9900 . ?
C101 H102 0.9900 . ?
C102 N102 1.480(2) . ?
C102 H103 0.9900 . ?
C102 H104 0.9900 . ?
C103 C104 1.545(3) . ?
C103 H105 0.9900 . ?
C103 H106 0.9900 . ?
C104 N102 1.472(3) . ?
C104 H107 0.9900 . ?
C104 H108 0.9900 . ?
C105 C106 1.542(3) . ?
C105 H109 0.9900 . ?
C105 H110 0.9900 . ?
C106 N102 1.467(3) . ?
C106 H111 0.9900 . ?
C106 H112 0.9900 . ?
F111 C126 1.361(2) . ?
F112 C128 1.359(2) . ?
F113 C132 1.353(3) . ?
F114 C134 1.360(2) . ?
C111 C112 1.383(2) . ?
C111 C120 1.393(2) . ?
C111 H113 0.9500 . ?
C112 C113 1.416(2) . ?
C112 H114 0.9500 . ?
C113 C114 1.395(2) . ?
C113 C124 1.486(2) . ?
C114 C121 1.395(2) . ?
C114 H115 0.9500 . ?
C115 C122 1.391(2) . ?
C115 C116 1.401(2) . ?
C115 H116 0.9500 . ?
C116 C117 1.412(2) . ?
C116 C130 1.477(2) . ?
C117 C118 1.384(2) . ?
C117 H117 0.9500 . ?
C118 C123 1.389(2) . ?
C118 H118 0.9500 . ?
N119 C123 1.381(2) . ?
N119 C120 1.383(2) . ?
N119 H119 0.88(3) . ?
C120 C121 1.414(2) . ?
C121 C122 1.447(2) . ?
C122 C123 1.418(2) . ?
C124 C125 1.401(2) . ?
C124 C129 1.402(2) . ?
C125 C126 1.375(3) . ?
C125 H125 0.9500 . ?
C126 C127 1.377(3) . ?
C127 C128 1.376(3) . ?
C127 H127 0.9500 . ?
C128 C129 1.379(2) . ?
C129 H129 0.9500 . ?
C130 C131 1.400(3) . ?
C130 C135 1.401(2) . ?
C131 C132 1.380(3) . ?
C131 H131 0.9500 . ?
C132 C133 1.375(3) . ?
C133 C134 1.380(3) . ?
C133 H133 0.9500 . ?
C134 C135 1.376(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 0.86(2) 1.99(2) 2.847(2) 174(2) . yes
C34 H34A F41 0.99 2.63 3.528(2) 151.2 1_455 yes
C34 H34A F72 0.99 2.61 3.231(2) 120.8 . yes
C36 H36A F74 0.99 2.64 3.617(2) 170.3 2_656 yes
N49 H49 N32 0.89(2) 2.00(2) 2.8808(19) 174(2) . yes
C55 H55 F114 0.95 2.50 3.297(2) 141.2 1_654 yes
N79 H79 N101 0.90(3) 1.94(3) 2.834(2) 172(2) . yes
C101 H101 F2 0.99 2.64 3.574(2) 158.3 2_546 yes
C104 H107 F43 0.99 2.65 3.490(3) 142.6 2_647 yes
N119 H119 N102 0.88(3) 1.97(3) 2.854(2) 175(2) . yes
C125 H125 F4 0.95 2.61 3.232(2) 123.5 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 1.4(3) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
C1 C2 C3 C14 179.65(17) . . . . ?
C2 C3 C4 C11 -0.5(3) . . . . ?
C14 C3 C4 C11 178.61(15) . . . . ?
C12 C5 C6 C7 -0.7(3) . . . . ?
C12 C5 C6 C20 179.58(15) . . . . ?
C5 C6 C7 C8 0.3(3) . . . . ?
C20 C6 C7 C8 -179.99(17) . . . . ?
C6 C7 C8 C13 0.2(3) . . . . ?
C13 N9 C10 C1 -179.19(18) . . . . ?
C13 N9 C10 C11 -0.4(2) . . . . ?
C2 C1 C10 N9 178.79(18) . . . . ?
C2 C1 C10 C11 0.1(3) . . . . ?
C3 C4 C11 C10 2.0(3) . . . . ?
C3 C4 C11 C12 -179.11(18) . . . . ?
N9 C10 C11 C4 179.29(16) . . . . ?
C1 C10 C11 C4 -1.8(3) . . . . ?
N9 C10 C11 C12 0.1(2) . . . . ?
C1 C10 C11 C12 178.99(16) . . . . ?
C6 C5 C12 C13 0.7(2) . . . . ?
C6 C5 C12 C11 178.71(18) . . . . ?
C4 C11 C12 C5 3.0(3) . . . . ?
C10 C11 C12 C5 -177.98(19) . . . . ?
C4 C11 C12 C13 -178.78(19) . . . . ?
C10 C11 C12 C13 0.25(19) . . . . ?
C10 N9 C13 C8 178.59(18) . . . . ?
C10 N9 C13 C12 0.6(2) . . . . ?
C7 C8 C13 N9 -178.04(18) . . . . ?
C7 C8 C13 C12 -0.2(3) . . . . ?
C5 C12 C13 N9 178.02(16) . . . . ?
C11 C12 C13 N9 -0.51(19) . . . . ?
C5 C12 C13 C8 -0.2(3) . . . . ?
C11 C12 C13 C8 -178.70(16) . . . . ?
C4 C3 C14 C15 160.30(17) . . . . ?
C2 C3 C14 C15 -20.6(3) . . . . ?
C4 C3 C14 C19 -20.1(3) . . . . ?
C2 C3 C14 C19 159.02(17) . . . . ?
C19 C14 C15 C16 -0.2(3) . . . . ?
C3 C14 C15 C16 179.43(17) . . . . ?
C14 C15 C16 F1 -179.38(18) . . . . ?
C14 C15 C16 C17 0.4(3) . . . . ?
F1 C16 C17 C18 179.99(18) . . . . ?
C15 C16 C17 C18 0.2(3) . . . . ?
C16 C17 C18 F2 -179.12(18) . . . . ?
C16 C17 C18 C19 -1.0(3) . . . . ?
F2 C18 C19 C14 179.36(17) . . . . ?
C17 C18 C19 C14 1.3(3) . . . . ?
C15 C14 C19 C18 -0.6(3) . . . . ?
C3 C14 C19 C18 179.75(17) . . . . ?
C5 C6 C20 C21 -146.20(18) . . . . ?
C7 C6 C20 C21 34.1(2) . . . . ?
C5 C6 C20 C25 33.8(3) . . . . ?
C7 C6 C20 C25 -145.87(18) . . . . ?
C25 C20 C21 C22 -0.1(3) . . . . ?
C6 C20 C21 C22 179.87(17) . . . . ?
C20 C21 C22 F3 -179.33(18) . . . . ?
C20 C21 C22 C23 0.0(3) . . . . ?
F3 C22 C23 C24 179.29(19) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C22 C23 C24 F4 -178.66(18) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
F4 C24 C25 C20 178.48(17) . . . . ?
C23 C24 C25 C20 -0.4(3) . . . . ?
C21 C20 C25 C24 0.3(3) . . . . ?
C6 C20 C25 C24 -179.66(16) . . . . ?
C33 N31 C31 C32 -60.29(19) . . . . ?
C35 N31 C31 C32 58.03(19) . . . . ?
N31 C31 C32 N32 1.7(2) . . . . ?
C31 N31 C33 C34 58.94(19) . . . . ?
C35 N31 C33 C34 -59.48(19) . . . . ?
N31 C33 C34 N32 0.8(2) . . . . ?
C33 N31 C35 C36 57.70(19) . . . . ?
C31 N31 C35 C36 -60.67(19) . . . . ?
N31 C35 C36 N32 2.5(2) . . . . ?
C35 C36 N32 C32 57.27(19) . . . . ?
C35 C36 N32 C34 -60.85(18) . . . . ?
C31 C32 N32 C36 -59.92(19) . . . . ?
C31 C32 N32 C34 57.63(19) . . . . ?
C33 C34 N32 C36 59.21(18) . . . . ?
C33 C34 N32 C32 -59.10(19) . . . . ?
C50 C41 C42 C43 2.0(3) . . . . ?
C41 C42 C43 C44 -2.0(3) . . . . ?
C41 C42 C43 C54 177.77(17) . . . . ?
C42 C43 C44 C51 0.0(3) . . . . ?
C54 C43 C44 C51 -179.79(15) . . . . ?
C52 C45 C46 C47 0.2(3) . . . . ?
C52 C45 C46 C60 -179.03(16) . . . . ?
C45 C46 C47 C48 0.6(3) . . . . ?
C60 C46 C47 C48 179.87(18) . . . . ?
C46 C47 C48 C53 -0.7(3) . . . . ?
C53 N49 C50 C41 -177.42(19) . . . . ?
C53 N49 C50 C51 0.8(2) . . . . ?
C42 C41 C50 N49 177.98(19) . . . . ?
C42 C41 C50 C51 0.0(3) . . . . ?
C43 C44 C51 C50 1.9(3) . . . . ?
C43 C44 C51 C52 -177.46(18) . . . . ?
N49 C50 C51 C44 179.71(16) . . . . ?
C41 C50 C51 C44 -1.9(3) . . . . ?
N49 C50 C51 C52 -0.8(2) . . . . ?
C41 C50 C51 C52 177.59(17) . . . . ?
C46 C45 C52 C53 -0.9(3) . . . . ?
C46 C45 C52 C51 176.29(18) . . . . ?
C44 C51 C52 C45 2.5(3) . . . . ?
C50 C51 C52 C45 -176.97(19) . . . . ?
C44 C51 C52 C53 179.90(19) . . . . ?
C50 C51 C52 C53 0.47(19) . . . . ?
C50 N49 C53 C48 176.42(19) . . . . ?
C50 N49 C53 C52 -0.4(2) . . . . ?
C47 C48 C53 N49 -176.48(18) . . . . ?
C47 C48 C53 C52 0.1(3) . . . . ?
C45 C52 C53 N49 177.87(16) . . . . ?
C51 C52 C53 N49 0.0(2) . . . . ?
C45 C52 C53 C48 0.7(3) . . . . ?
C51 C52 C53 C48 -177.16(17) . . . . ?
C44 C43 C54 C59 -12.3(3) . . . . ?
C42 C43 C54 C59 167.89(17) . . . . ?
C44 C43 C54 C55 166.43(17) . . . . ?
C42 C43 C54 C55 -13.4(3) . . . . ?
C59 C54 C55 C56 -0.4(3) . . . . ?
C43 C54 C55 C56 -179.17(17) . . . . ?
C54 C55 C56 F41 179.88(18) . . . . ?
C54 C55 C56 C57 1.0(3) . . . . ?
F41 C56 C57 C58 -179.06(19) . . . . ?
C55 C56 C57 C58 -0.2(3) . . . . ?
C56 C57 C58 F42 179.49(18) . . . . ?
C56 C57 C58 C59 -1.3(3) . . . . ?
F42 C58 C59 C54 -178.84(17) . . . . ?
C57 C58 C59 C54 1.9(3) . . . . ?
C55 C54 C59 C58 -1.0(3) . . . . ?
C43 C54 C59 C58 177.75(17) . . . . ?
C45 C46 C60 C61 -154.86(19) . . . . ?
C47 C46 C60 C61 25.9(3) . . . . ?
C45 C46 C60 C65 25.5(3) . . . . ?
C47 C46 C60 C65 -153.78(19) . . . . ?
C65 C60 C61 C62 0.4(3) . . . . ?
C46 C60 C61 C62 -179.21(19) . . . . ?
C60 C61 C62 F43 -179.5(2) . . . . ?
C60 C61 C62 C63 -0.7(4) . . . . ?
F43 C62 C63 C64 178.9(2) . . . . ?
C61 C62 C63 C64 0.1(4) . . . . ?
C62 C63 C64 F44 -179.7(2) . . . . ?
C62 C63 C64 C65 0.7(4) . . . . ?
F44 C64 C65 C60 179.5(2) . . . . ?
C63 C64 C65 C60 -0.9(4) . . . . ?
C61 C60 C65 C64 0.3(3) . . . . ?
C46 C60 C65 C64 179.95(19) . . . . ?
C80 C71 C72 C73 0.0(3) . . . . ?
C71 C72 C73 C74 -0.5(3) . . . . ?
C71 C72 C73 C84 178.40(19) . . . . ?
C72 C73 C74 C81 0.1(3) . . . . ?
C84 C73 C74 C81 -178.78(16) . . . . ?
C82 C75 C76 C77 0.7(3) . . . . ?
C82 C75 C76 C90 -179.73(16) . . . . ?
C75 C76 C77 C78 -1.0(3) . . . . ?
C90 C76 C77 C78 179.42(17) . . . . ?
C76 C77 C78 C83 0.0(3) . . . . ?
C83 N79 C80 C71 -179.1(2) . . . . ?
C83 N79 C80 C81 0.1(2) . . . . ?
C72 C71 C80 N79 -179.8(2) . . . . ?
C72 C71 C80 C81 1.0(3) . . . . ?
C73 C74 C81 C80 0.8(3) . . . . ?
C73 C74 C81 C82 -179.89(18) . . . . ?
N79 C80 C81 C74 179.28(16) . . . . ?
C71 C80 C81 C74 -1.4(3) . . . . ?
N79 C80 C81 C82 -0.2(2) . . . . ?
C71 C80 C81 C82 179.15(18) . . . . ?
C76 C75 C82 C83 0.5(3) . . . . ?
C76 C75 C82 C81 179.98(18) . . . . ?
C74 C81 C82 C75 1.3(4) . . . . ?
C80 C81 C82 C75 -179.35(19) . . . . ?
C74 C81 C82 C83 -179.18(19) . . . . ?
C80 C81 C82 C83 0.18(19) . . . . ?
C80 N79 C83 C78 -178.88(19) . . . . ?
C80 N79 C83 C82 0.0(2) . . . . ?
C77 C78 C83 N79 179.99(18) . . . . ?
C77 C78 C83 C82 1.2(3) . . . . ?
C75 C82 C83 N79 179.50(16) . . . . ?
C81 C82 C83 N79 -0.1(2) . . . . ?
C75 C82 C83 C78 -1.5(3) . . . . ?
C81 C82 C83 C78 178.86(17) . . . . ?
C74 C73 C84 C89 -8.3(3) . . . . ?
C72 C73 C84 C89 172.87(17) . . . . ?
C74 C73 C84 C85 170.44(18) . . . . ?
C72 C73 C84 C85 -8.4(3) . . . . ?
C89 C84 C85 C86 0.3(3) . . . . ?
C73 C84 C85 C86 -178.47(19) . . . . ?
C84 C85 C86 F71 -179.5(2) . . . . ?
C84 C85 C86 C87 0.9(4) . . . . ?
F71 C86 C87 C88 179.2(2) . . . . ?
C85 C86 C87 C88 -1.2(4) . . . . ?
C86 C87 C88 F72 -179.17(19) . . . . ?
C86 C87 C88 C89 0.3(3) . . . . ?
F72 C88 C89 C84 -179.67(17) . . . . ?
C87 C88 C89 C84 0.8(3) . . . . ?
C85 C84 C89 C88 -1.1(3) . . . . ?
C73 C84 C89 C88 177.64(17) . . . . ?
C75 C76 C90 C91 152.06(18) . . . . ?
C77 C76 C90 C91 -28.4(2) . . . . ?
C75 C76 C90 C95 -28.7(3) . . . . ?
C77 C76 C90 C95 150.79(18) . . . . ?
C95 C90 C91 C92 -1.1(3) . . . . ?
C76 C90 C91 C92 178.14(17) . . . . ?
C90 C91 C92 F73 -178.76(17) . . . . ?
C90 C91 C92 C93 1.6(3) . . . . ?
F73 C92 C93 C94 179.52(18) . . . . ?
C91 C92 C93 C94 -0.9(3) . . . . ?
C92 C93 C94 F74 179.24(17) . . . . ?
C92 C93 C94 C95 -0.4(3) . . . . ?
F74 C94 C95 C90 -178.78(16) . . . . ?
C93 C94 C95 C90 0.9(3) . . . . ?
C91 C90 C95 C94 -0.1(3) . . . . ?
C76 C90 C95 C94 -179.30(16) . . . . ?
C105 N101 C101 C102 -58.8(2) . . . . ?
C103 N101 C101 C102 60.0(2) . . . . ?
N101 C101 C102 N102 -0.4(2) . . . . ?
C105 N101 C103 C104 57.9(2) . . . . ?
C101 N101 C103 C104 -60.6(2) . . . . ?
N101 C103 C104 N102 1.2(2) . . . . ?
C103 N101 C105 C106 -58.4(2) . . . . ?
C101 N101 C105 C106 59.9(2) . . . . ?
N101 C105 C106 N102 -0.7(2) . . . . ?
C105 C106 N102 C104 59.53(19) . . . . ?
C105 C106 N102 C102 -58.6(2) . . . . ?
C103 C104 N102 C106 -60.0(2) . . . . ?
C103 C104 N102 C102 58.0(2) . . . . ?
C101 C102 N102 C106 59.4(2) . . . . ?
C101 C102 N102 C104 -58.4(2) . . . . ?
C120 C111 C112 C113 -1.3(3) . . . . ?
C111 C112 C113 C114 2.9(3) . . . . ?
C111 C112 C113 C124 -177.07(17) . . . . ?
C112 C113 C114 C121 -1.1(3) . . . . ?
C124 C113 C114 C121 178.82(15) . . . . ?
C122 C115 C116 C117 -0.9(3) . . . . ?
C122 C115 C116 C130 176.37(16) . . . . ?
C115 C116 C117 C118 1.0(3) . . . . ?
C130 C116 C117 C118 -176.40(17) . . . . ?
C116 C117 C118 C123 0.0(3) . . . . ?
C123 N119 C120 C111 178.46(19) . . . . ?
C123 N119 C120 C121 -0.3(2) . . . . ?
C112 C111 C120 N119 179.28(18) . . . . ?
C112 C111 C120 C121 -2.1(3) . . . . ?
C113 C114 C121 C120 -2.1(3) . . . . ?
C113 C114 C121 C122 -179.91(18) . . . . ?
N119 C120 C121 C114 -177.33(16) . . . . ?
C111 C120 C121 C114 3.8(3) . . . . ?
N119 C120 C121 C122 1.0(2) . . . . ?
C111 C120 C121 C122 -177.87(17) . . . . ?
C116 C115 C122 C123 0.0(3) . . . . ?
C116 C115 C122 C121 -176.41(18) . . . . ?
C114 C121 C122 C115 -6.5(3) . . . . ?
C120 C121 C122 C115 175.44(18) . . . . ?
C114 C121 C122 C123 176.71(19) . . . . ?
C120 C121 C122 C123 -1.32(19) . . . . ?
C120 N119 C123 C118 -177.38(18) . . . . ?
C120 N119 C123 C122 -0.5(2) . . . . ?
C117 C118 C123 N119 175.52(18) . . . . ?
C117 C118 C123 C122 -1.0(3) . . . . ?
C115 C122 C123 N119 -176.13(15) . . . . ?
C121 C122 C123 N119 1.2(2) . . . . ?
C115 C122 C123 C118 1.0(3) . . . . ?
C121 C122 C123 C118 178.29(17) . . . . ?
C114 C113 C124 C125 -156.61(17) . . . . ?
C112 C113 C124 C125 23.4(2) . . . . ?
C114 C113 C124 C129 23.2(3) . . . . ?
C112 C113 C124 C129 -156.83(17) . . . . ?
C129 C124 C125 C126 1.5(3) . . . . ?
C113 C124 C125 C126 -178.65(17) . . . . ?
C124 C125 C126 F111 178.73(17) . . . . ?
C124 C125 C126 C127 -2.5(3) . . . . ?
F111 C126 C127 C128 -179.94(17) . . . . ?
C125 C126 C127 C128 1.3(3) . . . . ?
C126 C127 C128 F112 179.17(17) . . . . ?
C126 C127 C128 C129 0.9(3) . . . . ?
F112 C128 C129 C124 179.98(16) . . . . ?
C127 C128 C129 C124 -1.8(3) . . . . ?
C125 C124 C129 C128 0.5(3) . . . . ?
C113 C124 C129 C128 -179.34(16) . . . . ?
C115 C116 C130 C131 149.81(18) . . . . ?
C117 C116 C130 C131 -32.9(3) . . . . ?
C115 C116 C130 C135 -31.8(3) . . . . ?
C117 C116 C130 C135 145.50(18) . . . . ?
C135 C130 C131 C132 -1.1(3) . . . . ?
C116 C130 C131 C132 177.34(18) . . . . ?
C130 C131 C132 F113 -179.83(19) . . . . ?
C130 C131 C132 C133 0.7(3) . . . . ?
F113 C132 C133 C134 -179.1(2) . . . . ?
C131 C132 C133 C134 0.3(3) . . . . ?
C132 C133 C134 F114 178.50(19) . . . . ?
C132 C133 C134 C135 -1.0(3) . . . . ?
F114 C134 C135 C130 -178.88(18) . . . . ?
C133 C134 C135 C130 0.7(3) . . . . ?
C131 C130 C135 C134 0.4(3) . . . . ?
C116 C130 C135 C134 -177.98(17) . . . . ?
