#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:48:15 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298201 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249687.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_7249687
loop_
_publ_author_name
'Fang, Zong-Bin'
'Xiao, Yue-Feng'
'Sun, Chong'
'Chen, Xinyao'
'Zhou, Lingyu'
'Chen, Li'
'Lu, Qiaomei'
'Xiao, Wang-Dong'
'Wu, Shu-Ting'
_publ_section_title
;
 Solubility, crystallization process optimization, and thermal properties
 of afoxolaner and the single-crystal structure of its hydrate
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              795
_journal_page_last               800
_journal_paper_doi               10.1039/D4CE00975D
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C52 H34 Cl2 F18 N6 O7'
_chemical_formula_weight         1267.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2024-11-13 deposited with the CCDC.	2024-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.354(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5511(3)
_cell_length_b                   37.3176(14)
_cell_length_c                   16.5685(5)
_cell_measurement_reflns_used    99.9(5)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.8040
_cell_measurement_theta_min      2.5370
_cell_volume                     5271.9(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type
'CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39013
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.269
_diffrn_reflns_theta_min         2.059
_exptl_absorpt_coefficient_mu    1.445
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       needle
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.242
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.556
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1432
_refine_ls_number_reflns         11714
_refine_ls_number_restraints     1061
_refine_ls_restrained_S_all      1.560
_refine_ls_R_factor_all          0.1876
_refine_ls_R_factor_gt           0.1374
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3951
_refine_ls_wR_factor_ref         0.4182
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7721
_reflns_number_total             11714
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00975d2.cif
_cod_data_source_block           p
_cod_depositor_comments          'Adding full bibliography for 7249687.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7249687
_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   0.478
_shelx_estimated_absorpt_t_max   0.869
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl01 Cl -0.27417(19) 0.00648(5) 1.19115(11) 0.0763(5) Uani 1 1 d . U . . .
F301 F 0.0804(8) 0.0938(2) 1.3886(3) 0.141(2) Uani 1 1 d . U . . .
F302 F 0.1867(11) 0.1296(3) 1.3092(4) 0.205(5) Uani 1 1 d . U . . .
F303 F -0.0492(9) 0.13243(18) 1.3210(4) 0.141(2) Uani 1 1 d . U . . .
F304 F 0.2956(17) 0.0076(5) 1.0856(11) 0.097(5) Uani 0.45 1 d . U P A 2
F305 F 0.4291(18) 0.0405(5) 1.0092(11) 0.095(5) Uani 0.45 1 d . U P A 2
F306 F 0.415(2) 0.0498(5) 1.1402(9) 0.091(5) Uani 0.45 1 d . U P A 2
F307 F 0.9479(10) 0.3235(2) 0.8176(4) 0.090(2) Uani 0.55 1 d . U P B 1
F308 F 1.1721(10) 0.3236(4) 0.7672(7) 0.157(6) Uani 0.55 1 d . U P B 1
F309 F 0.9690(8) 0.3483(2) 0.7024(5) 0.094(2) Uani 0.55 1 d . U P B 1
F351 F 0.3977(16) 0.0364(3) 1.1118(6) 0.064(3) Uani 0.55 1 d . U P B 1
F352 F 0.3857(15) 0.0301(3) 0.9831(7) 0.064(3) Uani 0.55 1 d . U P B 1
F353 F 0.2413(12) -0.0018(2) 1.0528(6) 0.061(2) Uani 0.55 1 d . U P B 1
F354 F 0.998(2) 0.2436(6) 0.6944(14) 0.174(6) Uani 0.45 1 d . U P A 2
F355 F 1.1702(16) 0.2823(7) 0.6772(13) 0.179(6) Uani 0.45 1 d . U P A 2
F356 F 0.9674(19) 0.2746(6) 0.5848(11) 0.160(5) Uani 0.45 1 d . U P A 2
O301 O 0.109(2) 0.0500(6) 0.9821(12) 0.067(5) Uani 0.45 1 d . U P A 2
O302 O 0.5669(12) 0.2086(4) 0.6954(9) 0.068(3) Uani 0.45 1 d . U P A 2
O303 O 0.7475(12) 0.2713(6) 0.8267(7) 0.097(5) Uani 0.45 1 d . U P A 2
O351 O 0.0686(18) 0.0506(4) 0.9650(9) 0.051(3) Uani 0.55 1 d . U P B 1
O352 O 0.6101(10) 0.1889(2) 0.6747(4) 0.0540(17) Uani 0.55 1 d . U P B 1
O353 O 0.7939(10) 0.2510(2) 0.8075(4) 0.0531(19) Uani 0.55 1 d . U P B 1
N301 N 0.144(3) 0.0727(10) 0.9127(15) 0.060(6) Uani 0.45 1 d . U P A 2
N302 N 0.4488(13) 0.2444(4) 0.7723(8) 0.054(3) Uani 0.45 1 d . U P A 2
H30A H 0.3840 0.2466 0.8108 0.065 Uiso 0.45 1 calc R U P A 2
N303 N 0.7803(18) 0.2906(6) 0.6957(11) 0.090(5) Uani 0.45 1 d D U P A 2
H303 H 0.7401 0.2888 0.6453 0.109 Uiso 0.45 1 calc R U P A 2
N351 N 0.109(2) 0.0703(5) 0.8981(13) 0.050(4) Uani 0.55 1 d . U P B 1
N352 N 0.4983(16) 0.2297(4) 0.7484(6) 0.047(3) Uani 0.55 1 d . U P B 1
H352 H 0.4312 0.2339 0.7850 0.057 Uiso 0.55 1 calc R U P B 1
N353 N 0.8357(13) 0.2789(3) 0.6903(7) 0.050(3) Uani 0.55 1 d . U P B 1
H353 H 0.7958 0.2848 0.6416 0.061 Uiso 0.55 1 calc R U P B 1
C023 C 0.9781(14) 0.2855(5) 0.7091(7) 0.070(3) Uani 0.55 1 d . U P B 1
H02A H 1.0350 0.2849 0.6593 0.084 Uiso 0.55 1 calc R U P B 1
H02B H 1.0215 0.2662 0.7451 0.084 Uiso 0.55 1 calc R U P B 1
C301 C -0.1234(7) 0.03640(18) 1.1887(4) 0.0647(16) Uani 1 1 d . U . . .
C302 C -0.0358(7) 0.03749(18) 1.1196(4) 0.0677(16) Uani 1 1 d . U . . .
H302 H -0.0597 0.0215 1.0757 0.081 Uiso 1 1 calc R U . . .
C303 C 0.0825(7) 0.06151(19) 1.1167(4) 0.0692(17) Uani 1 1 d . U . . .
C304 C 0.1183(8) 0.0839(2) 1.1800(4) 0.078(2) Uani 1 1 d . U . . .
H304 H 0.2044 0.0999 1.1780 0.094 Uiso 1 1 calc R U . . .
C305 C 0.0298(8) 0.0839(2) 1.2488(4) 0.0782(19) Uani 1 1 d . U . . .
C306 C -0.0919(8) 0.0589(2) 1.2529(4) 0.0749(19) Uani 1 1 d . U . . .
H306 H -0.1509 0.0577 1.2991 0.090 Uiso 1 1 calc R U . . .
C307 C 0.0578(12) 0.1095(3) 1.3189(5) 0.102(3) Uani 1 1 d . U . . .
C308 C 0.202(3) 0.0652(9) 1.0558(16) 0.064(6) Uani 0.45 1 d . U P A 2
C309 C 0.227(3) 0.0977(11) 1.018(2) 0.056(5) Uani 0.45 1 d . U P A 2
H30B H 0.1433 0.1145 1.0315 0.068 Uiso 0.45 1 calc R U P A 2
H30C H 0.3277 0.1076 1.0413 0.068 Uiso 0.45 1 calc R U P A 2
C310 C 0.231(3) 0.0974(9) 0.9348(16) 0.057(6) Uani 0.45 1 d . U P A 2
C311 C 0.291(3) 0.1263(9) 0.8821(17) 0.062(6) Uani 0.45 1 d . U P A 2
C312 C 0.282(3) 0.1230(8) 0.7966(19) 0.066(6) Uani 0.45 1 d . U P A 2
C313 C 0.331(2) 0.1513(5) 0.7481(13) 0.054(4) Uani 0.45 1 d . U P A 2
C314 C 0.4084(15) 0.1815(5) 0.7926(10) 0.053(3) Uani 0.45 1 d . U P A 2
C315 C 0.4225(17) 0.1851(5) 0.8775(12) 0.061(4) Uani 0.45 1 d . U P A 2
H315 H 0.4711 0.2051 0.9046 0.074 Uiso 0.45 1 calc R U P A 2
C316 C 0.355(2) 0.1550(6) 0.9203(14) 0.064(5) Uani 0.45 1 d . U P A 2
H316 H 0.3564 0.1559 0.9777 0.077 Uiso 0.45 1 calc R U P A 2
C317 C 0.213(3) 0.0938(10) 0.739(2) 0.065(6) Uani 0.45 1 d . U P A 2
H317 H 0.1763 0.0723 0.7625 0.078 Uiso 0.45 1 calc R U P A 2
C318 C 0.202(3) 0.0967(8) 0.660(2) 0.075(7) Uani 0.45 1 d . U P A 2
H318 H 0.1515 0.0776 0.6307 0.090 Uiso 0.45 1 calc R U P A 2
C319 C 0.252(4) 0.1229(8) 0.619(2) 0.066(7) Uani 0.45 1 d . U P A 2
H319 H 0.2419 0.1232 0.5611 0.080 Uiso 0.45 1 calc R U P A 2
C320 C 0.322(3) 0.1505(6) 0.6641(16) 0.065(6) Uani 0.45 1 d . U P A 2
H320 H 0.3651 0.1699 0.6363 0.078 Uiso 0.45 1 calc R U P A 2
C321 C 0.482(2) 0.2111(10) 0.7476(13) 0.061(4) Uani 0.45 1 d . U P A 2
C322 C 0.5134(15) 0.2770(5) 0.7396(10) 0.065(3) Uani 0.45 1 d . U P A 2
H32A H 0.4607 0.2980 0.7618 0.078 Uiso 0.45 1 calc R U P A 2
H32B H 0.4909 0.2772 0.6801 0.078 Uiso 0.45 1 calc R U P A 2
C323 C 0.6887(15) 0.2803(6) 0.7591(9) 0.070(4) Uani 0.45 1 d . U P A 2
C325 C 1.0109(14) 0.3215(4) 0.7514(9) 0.087(4) Uani 0.55 1 d . U P B 1
C326 C 0.333(3) 0.0403(7) 1.0733(19) 0.076(5) Uani 0.45 1 d . U P A 2
C351 C 0.170(2) 0.0603(6) 1.0369(11) 0.050(4) Uani 0.55 1 d . U P B 1
C352 C 0.264(3) 0.0974(8) 1.018(2) 0.059(5) Uani 0.55 1 d . U P B 1
H35A H 0.2222 0.1187 1.0453 0.071 Uiso 0.55 1 calc R U P B 1
H35B H 0.3785 0.0955 1.0298 0.071 Uiso 0.55 1 calc R U P B 1
C353 C 0.208(3) 0.0953(6) 0.9219(13) 0.048(4) Uani 0.55 1 d . U P B 1
C354 C 0.2957(18) 0.0309(4) 1.0451(8) 0.051(3) Uani 0.55 1 d . U P B 1
C355 C 0.286(3) 0.1198(6) 0.8670(12) 0.049(4) Uani 0.55 1 d . U P B 1
C356 C 0.265(3) 0.1169(5) 0.7811(11) 0.048(4) Uani 0.55 1 d . U P B 1
C357 C 0.174(2) 0.0894(5) 0.7455(11) 0.039(3) Uani 0.55 1 d . U P B 1
H357 H 0.1233 0.0724 0.7771 0.046 Uiso 0.55 1 calc R U P B 1
C358 C 0.1617(19) 0.0879(4) 0.6592(10) 0.040(3) Uani 0.55 1 d . U P B 1
H358 H 0.1005 0.0695 0.6330 0.048 Uiso 0.55 1 calc R U P B 1
C359 C 0.236(3) 0.1127(5) 0.6122(14) 0.047(4) Uani 0.55 1 d . U P B 1
H359 H 0.2198 0.1119 0.5548 0.056 Uiso 0.55 1 calc R U P B 1
C360 C 0.336(2) 0.1387(4) 0.6498(9) 0.045(3) Uani 0.55 1 d . U P B 1
H360 H 0.3887 0.1548 0.6168 0.054 Uiso 0.55 1 calc R U P B 1
C361 C 0.3593(17) 0.1419(3) 0.7334(8) 0.045(3) Uani 0.55 1 d . U P B 1
C362 C 0.4450(16) 0.1696(3) 0.7740(6) 0.049(2) Uani 0.55 1 d . U P B 1
C363 C 0.4522(17) 0.1719(3) 0.8582(7) 0.052(3) Uani 0.55 1 d . U P B 1
H363 H 0.5075 0.1912 0.8846 0.063 Uiso 0.55 1 calc R U P B 1
C364 C 0.3802(19) 0.1466(4) 0.9039(9) 0.051(3) Uani 0.55 1 d . U P B 1
H364 H 0.3952 0.1475 0.9613 0.061 Uiso 0.55 1 calc R U P B 1
C365 C 0.527(2) 0.1961(4) 0.7284(8) 0.052(3) Uani 0.55 1 d . U P B 1
C366 C 0.5730(12) 0.2598(3) 0.7124(5) 0.0443(19) Uani 0.55 1 d . U P B 1
H36A H 0.5177 0.2821 0.7254 0.053 Uiso 0.55 1 calc R U P B 1
H36B H 0.5652 0.2570 0.6528 0.053 Uiso 0.55 1 calc R U P B 1
C367 C 0.7400(13) 0.2627(3) 0.7422(5) 0.044(2) Uani 0.55 1 d . U P B 1
C368 C 0.943(2) 0.3043(8) 0.7116(18) 0.122(6) Uani 0.45 1 d D U P A 2
H36C H 0.9757 0.3058 0.7701 0.146 Uiso 0.45 1 calc R U P A 2
H36D H 0.9590 0.3277 0.6851 0.146 Uiso 0.45 1 calc R U P A 2
C369 C 1.020(3) 0.2732(8) 0.670(2) 0.136(5) Uani 0.45 1 d D U P A 2
Cl10 Cl -0.3128(12) 0.4975(4) 0.0411(7) 0.078(3) Uani 0.55 1 d . U P C 3
F101 F 0.044(2) 0.4284(5) -0.1509(10) 0.123(5) Uani 0.55 1 d . U P C 3
F102 F 0.034(2) 0.3768(6) -0.0745(12) 0.117(5) Uani 0.55 1 d . U P C 3
F103 F 0.228(2) 0.4031(5) -0.0771(9) 0.108(4) Uani 0.55 1 d . U P C 3
F104 F 0.4011(16) 0.4748(6) 0.1603(13) 0.057(3) Uani 0.55 1 d . U P C 3
F105 F 0.2316(15) 0.5087(5) 0.2158(11) 0.046(2) Uani 0.55 1 d . U P C 3
F106 F 0.3895(13) 0.4749(4) 0.2906(7) 0.044(2) Uani 0.55 1 d . U P C 3
F107 F 1.0518(11) 0.2516(2) 0.5385(7) 0.097(3) Uani 0.55 1 d D U P C 3
F108 F 1.0643(11) 0.2163(3) 0.6415(7) 0.110(3) Uani 0.55 1 d D U P C 3
F109 F 1.2285(12) 0.2136(3) 0.5538(9) 0.122(3) Uani 0.55 1 d D U P C 3
O101 O 0.0860(12) 0.4490(4) 0.2773(10) 0.047(3) Uani 0.55 1 d . U P C 3
O102 O 0.6525(9) 0.2851(3) 0.5284(5) 0.060(2) Uani 0.55 1 d D U P C 3
O103 O 0.7837(12) 0.2249(5) 0.4042(8) 0.109(4) Uani 0.55 1 d D U P C 3
N101 N 0.1340(13) 0.4238(4) 0.3366(9) 0.042(2) Uani 0.55 1 d . U P C 3
N102 N 0.4889(15) 0.2507(4) 0.4497(7) 0.068(3) Uani 0.55 1 d D U P C 3
H102 H 0.4049 0.2497 0.4156 0.081 Uiso 0.55 1 calc R U P C 3
N103 N 0.8160(12) 0.1959(3) 0.5238(7) 0.081(3) Uani 0.55 1 d D U P C 3
H103 H 0.7700 0.1868 0.5649 0.097 Uiso 0.55 1 calc R U P C 3
C101 C 0.059(3) 0.4069(5) -0.0801(15) 0.069(4) Uani 0.55 1 d . U P C 3
C102 C 0.027(3) 0.4307(6) -0.0105(15) 0.064(4) Uani 0.55 1 d . U P C 3
C103 C -0.095(2) 0.4510(5) -0.0199(10) 0.056(4) Uani 0.55 1 d . U P C 3
H10A H -0.1521 0.4522 -0.0713 0.068 Uiso 0.55 1 calc R U P C 3
C104 C -0.147(2) 0.4719(4) 0.0461(12) 0.047(3) Uani 0.55 1 d . U P C 3
C105 C -0.049(2) 0.4690(5) 0.1232(14) 0.048(3) Uani 0.55 1 d . U P C 3
H105 H -0.0773 0.4821 0.1690 0.057 Uiso 0.55 1 calc R U P C 3
C106 C 0.083(2) 0.4478(6) 0.1296(16) 0.051(4) Uani 0.55 1 d . U P C 3
C107 C 0.128(3) 0.4285(6) 0.0630(15) 0.057(4) Uani 0.55 1 d . U P C 3
H107 H 0.2214 0.4145 0.0659 0.069 Uiso 0.55 1 calc R U P C 3
C108 C 0.1852(14) 0.4456(5) 0.2112(10) 0.044(3) Uani 0.55 1 d . U P C 3
C109 C 0.3063(16) 0.4764(5) 0.2198(13) 0.043(3) Uani 0.55 1 d . U P C 3
C110 C 0.2722(14) 0.4101(5) 0.2286(10) 0.047(3) Uani 0.55 1 d . U P C 3
H11A H 0.2306 0.3908 0.1921 0.056 Uiso 0.55 1 calc R U P C 3
H11B H 0.3863 0.4127 0.2237 0.056 Uiso 0.55 1 calc R U P C 3
C111 C 0.2366(13) 0.4034(4) 0.3139(10) 0.041(3) Uani 0.55 1 d . U P C 3
C112 C 0.3141(12) 0.3732(4) 0.3571(9) 0.043(3) Uani 0.55 1 d . U P C 3
C113 C 0.3880(15) 0.3483(4) 0.3137(10) 0.049(3) Uani 0.55 1 d . U P C 3
H113 H 0.3826 0.3504 0.2564 0.059 Uiso 0.55 1 calc R U P C 3
C114 C 0.4706(16) 0.3202(4) 0.3505(9) 0.055(3) Uani 0.55 1 d . U P C 3
H114 H 0.5314 0.3049 0.3193 0.066 Uiso 0.55 1 calc R U P C 3
C115 C 0.4648(15) 0.3141(4) 0.4342(8) 0.055(3) Uani 0.55 1 d . U P C 3
C116 C 0.3910(13) 0.3399(4) 0.4811(8) 0.051(2) Uani 0.55 1 d . U P C 3
C117 C 0.3081(12) 0.3702(4) 0.4439(9) 0.045(3) Uani 0.55 1 d . U P C 3
C118 C 0.2361(12) 0.3939(4) 0.4944(8) 0.047(3) Uani 0.55 1 d . U P C 3
H118 H 0.1881 0.4146 0.4702 0.057 Uiso 0.55 1 calc R U P C 3
C119 C 0.2289(13) 0.3898(5) 0.5755(8) 0.047(2) Uani 0.55 1 d . U P C 3
H119 H 0.1722 0.4063 0.6058 0.056 Uiso 0.55 1 calc R U P C 3
C120 C 0.3083(13) 0.3602(4) 0.6138(7) 0.050(3) Uani 0.55 1 d . U P C 3
H120 H 0.3073 0.3568 0.6706 0.061 Uiso 0.55 1 calc R U P C 3
C121 C 0.3864(14) 0.3366(4) 0.5681(7) 0.057(3) Uani 0.55 1 d . U P C 3
H121 H 0.4403 0.3172 0.5946 0.069 Uiso 0.55 1 calc R U P C 3
C122 C 0.5495(17) 0.2819(5) 0.4735(7) 0.064(3) Uani 0.55 1 d D U P C 3
C123 C 0.5641(17) 0.2183(5) 0.4811(8) 0.076(3) Uani 0.55 1 d . U P C 3
H12A H 0.5027 0.1976 0.4586 0.092 Uiso 0.55 1 calc R U P C 3
H12B H 0.5568 0.2180 0.5405 0.092 Uiso 0.55 1 calc R U P C 3
C124 C 0.7319(17) 0.2123(4) 0.4653(7) 0.079(3) Uani 0.55 1 d D U P C 3
C125 C 0.9891(14) 0.1926(5) 0.5206(11) 0.098(4) Uani 0.55 1 d D U P C 3
H12C H 1.0193 0.1686 0.5419 0.117 Uiso 0.55 1 calc R U P C 3
H12D H 1.0110 0.1928 0.4628 0.117 Uiso 0.55 1 calc R U P C 3
C126 C 1.0813(18) 0.2153(5) 0.5569(10) 0.103(4) Uani 0.55 1 d D U P C 3
Cl20 Cl -0.3336(17) 0.5061(5) 0.0472(7) 0.081(4) Uani 0.45 1 d . . P D 2
F201 F 0.179(2) 0.4116(5) -0.0915(12) 0.088(4) Uani 0.45 1 d . U P D 2
F202 F -0.0265(19) 0.4215(4) -0.1529(10) 0.084(4) Uani 0.45 1 d . U P D 2
F203 F -0.0329(17) 0.3804(6) -0.0770(14) 0.086(4) Uani 0.45 1 d . U P D 2
F204 F 0.359(2) 0.4800(6) 0.1500(15) 0.052(3) Uani 0.45 1 d . U P D 2
F205 F 0.189(2) 0.5134(7) 0.2083(15) 0.062(5) Uani 0.45 1 d . U P D 2
F206 F 0.352(2) 0.4788(6) 0.2768(11) 0.063(4) Uani 0.45 1 d . U P D 2
F207 F 1.1476(17) 0.2561(3) 0.5010(9) 0.145(5) Uani 0.45 1 d D U P D 2
F208 F 1.3030(17) 0.2128(4) 0.5089(9) 0.145(5) Uani 0.45 1 d D U P D 2
F209 F 1.1310(17) 0.2164(4) 0.5934(7) 0.111(4) Uani 0.45 1 d D U P D 2
O201 O 0.0394(16) 0.4558(4) 0.2702(9) 0.045(3) Uani 0.45 1 d . U P D 2
O202 O 0.6258(18) 0.3025(3) 0.5422(7) 0.074(4) Uani 0.45 1 d D U P D 2
O203 O 0.7924(17) 0.2458(2) 0.3736(5) 0.080(3) Uani 0.45 1 d D U P D 2
N201 N 0.0884(18) 0.4332(5) 0.3333(10) 0.046(3) Uani 0.45 1 d . U P D 2
N202 N 0.522(2) 0.2645(4) 0.4464(10) 0.073(3) Uani 0.45 1 d D U P D 2
H202 H 0.4558 0.2622 0.4032 0.087 Uiso 0.45 1 calc R U P D 2
N203 N 0.8786(19) 0.2055(4) 0.4748(6) 0.094(3) Uani 0.45 1 d D U P D 2
H20A H 0.8473 0.1902 0.5106 0.113 Uiso 0.45 1 calc R U P D 2
C201 C 0.034(4) 0.4167(8) -0.084(2) 0.089(5) Uani 0.45 1 d . U P D 2
C202 C -0.005(3) 0.4381(7) -0.0147(17) 0.054(4) Uani 0.45 1 d . U P D 2
C203 C -0.141(2) 0.4607(5) -0.0170(14) 0.052(4) Uani 0.45 1 d . U P D 2
H203 H -0.2100 0.4622 -0.0646 0.063 Uiso 0.45 1 calc R U P D 2
C204 C -0.172(3) 0.4811(6) 0.0534(16) 0.057(4) Uani 0.45 1 d . U P D 2
C205 C -0.081(3) 0.4770(7) 0.1198(19) 0.054(4) Uani 0.45 1 d . U P D 2
H205 H -0.1044 0.4899 0.1667 0.065 Uiso 0.45 1 calc R U P D 2
C206 C 0.052(3) 0.4539(7) 0.1248(17) 0.045(4) Uani 0.45 1 d . U P D 2
C207 C 0.089(2) 0.4345(7) 0.0563(17) 0.049(4) Uani 0.45 1 d . U P D 2
H207 H 0.1773 0.4190 0.0588 0.059 Uiso 0.45 1 calc R U P D 2
C208 C 0.143(2) 0.4506(6) 0.2031(12) 0.046(3) Uani 0.45 1 d . U P D 2
C209 C 0.261(2) 0.4806(7) 0.2125(15) 0.049(4) Uani 0.45 1 d . U P D 2
C210 C 0.2187(18) 0.4139(5) 0.2200(10) 0.043(3) Uani 0.45 1 d . U P D 2
H21A H 0.1664 0.3949 0.1861 0.051 Uiso 0.45 1 calc R U P D 2
H21B H 0.3321 0.4142 0.2118 0.051 Uiso 0.45 1 calc R U P D 2
C211 C 0.189(2) 0.4095(6) 0.3085(13) 0.045(3) Uani 0.45 1 d . U P D 2
C212 C 0.2647(19) 0.3819(4) 0.3609(11) 0.046(3) Uani 0.45 1 d . U P D 2
C213 C 0.344(2) 0.3573(5) 0.3208(13) 0.047(3) Uani 0.45 1 d . U P D 2
H213 H 0.3430 0.3589 0.2635 0.057 Uiso 0.45 1 calc R U P D 2
C214 C 0.427(2) 0.3296(5) 0.3609(11) 0.052(3) Uani 0.45 1 d . U P D 2
H214 H 0.4832 0.3128 0.3309 0.063 Uiso 0.45 1 calc R U P D 2
C215 C 0.429(2) 0.3264(5) 0.4447(11) 0.054(3) Uani 0.45 1 d . U P D 2
C216 C 0.339(2) 0.3516(4) 0.4879(11) 0.056(3) Uani 0.45 1 d . U P D 2
C217 C 0.262(2) 0.3796(5) 0.4487(12) 0.051(3) Uani 0.45 1 d . U P D 2
C218 C 0.180(2) 0.4041(4) 0.4938(10) 0.054(3) Uani 0.45 1 d . U P D 2
H218 H 0.1269 0.4235 0.4664 0.065 Uiso 0.45 1 calc R U P D 2
C219 C 0.173(2) 0.4011(5) 0.5752(10) 0.058(3) Uani 0.45 1 d . U P D 2
H219 H 0.1179 0.4179 0.6055 0.069 Uiso 0.45 1 calc R U P D 2
C220 C 0.251(2) 0.3728(5) 0.6110(12) 0.057(3) Uani 0.45 1 d . U P D 2
H220 H 0.2486 0.3706 0.6680 0.069 Uiso 0.45 1 calc R U P D 2
C221 C 0.329(2) 0.3485(5) 0.5751(13) 0.059(3) Uani 0.45 1 d . U P D 2
H221 H 0.3771 0.3291 0.6047 0.071 Uiso 0.45 1 calc R U P D 2
C222 C 0.532(2) 0.2978(5) 0.4852(10) 0.065(3) Uani 0.45 1 d D U P D 2
C223 C 0.613(2) 0.2338(5) 0.4731(9) 0.071(3) Uani 0.45 1 d . U P D 2
H22A H 0.6344 0.2355 0.5325 0.085 Uiso 0.45 1 calc R U P D 2
H22B H 0.5480 0.2121 0.4619 0.085 Uiso 0.45 1 calc R U P D 2
C224 C 0.747(3) 0.2294(5) 0.4403(8) 0.078(3) Uani 0.45 1 d D U P D 2
C225 C 1.0490(19) 0.2017(4) 0.4624(8) 0.104(4) Uani 0.45 1 d D U P D 2
H22C H 1.0773 0.1760 0.4667 0.124 Uiso 0.45 1 calc R U P D 2
H22D H 1.0663 0.2096 0.4067 0.124 Uiso 0.45 1 calc R U P D 2
C226 C 1.150(2) 0.2210(4) 0.5165(10) 0.119(4) Uani 0.45 1 d D U P D 2
O1 O 0.6892(16) 0.1607(4) 0.6028(9) 0.104(4) Uani 0.45 1 d . . P E 2
O2 O 0.8226(14) 0.1661(6) 0.6103(9) 0.170(8) Uani 0.55 1 d . . P F 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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
N301 O301 C308 107(2) . . ?
N351 O351 C351 110.5(14) . . ?
C310 N301 O301 111(2) . . ?
C321 N302 C322 124.3(17) . . ?
C321 N302 H30A 117.9 . . ?
C322 N302 H30A 117.9 . . ?
C323 N303 C368 121.7(17) . . ?
C323 N303 H303 119.1 . . ?
C368 N303 H303 119.1 . . ?
C353 N351 O351 109.4(16) . . ?
C365 N352 C366 122.4(12) . . ?
C365 N352 H352 118.8 . . ?
C366 N352 H352 118.8 . . ?
C023 N353 C367 122.9(10) . . ?
C023 N353 H353 118.5 . . ?
C367 N353 H353 118.5 . . ?
N353 C023 C325 115.3(13) . . ?
N353 C023 H02A 108.5 . . ?
C325 C023 H02A 108.5 . . ?
N353 C023 H02B 108.5 . . ?
C325 C023 H02B 108.5 . . ?
H02A C023 H02B 107.5 . . ?
C306 C301 C302 121.8(7) . . ?
C306 C301 Cl01 119.2(5) . . ?
C302 C301 Cl01 119.0(6) . . ?
C303 C302 C301 119.3(7) . . ?
C303 C302 H302 120.3 . . ?
C301 C302 H302 120.3 . . ?
C302 C303 C304 120.3(7) . . ?
C302 C303 C308 129.4(13) . . ?
C304 C303 C308 109.8(12) . . ?
C302 C303 C351 114.4(9) . . ?
C304 C303 C351 125.2(9) . . ?
C303 C304 C305 121.3(7) . . ?
C303 C304 H304 119.4 . . ?
C305 C304 H304 119.4 . . ?
C306 C305 C304 118.9(8) . . ?
C306 C305 C307 117.3(7) . . ?
C304 C305 C307 123.8(8) . . ?
C301 C306 C305 118.3(6) . . ?
C301 C306 H306 120.8 . . ?
C305 C306 H306 120.8 . . ?
F303 C307 F301 110.1(8) . . ?
F303 C307 F302 103.2(11) . . ?
F301 C307 F302 106.8(8) . . ?
F303 C307 C305 112.3(7) . . ?
F301 C307 C305 113.8(10) . . ?
F302 C307 C305 110.0(8) . . ?
C309 C308 C326 120(2) . . ?
C309 C308 C303 122(2) . . ?
C326 C308 C303 111.0(19) . . ?
C309 C308 O301 93(2) . . ?
C326 C308 O301 105(2) . . ?
C303 C308 O301 99.8(15) . . ?
C310 C309 C308 117(4) . . ?
C310 C309 H30B 107.9 . . ?
C308 C309 H30B 107.9 . . ?
C310 C309 H30C 107.9 . . ?
C308 C309 H30C 107.9 . . ?
H30B C309 H30C 107.2 . . ?
N301 C310 C309 104(3) . . ?
N301 C310 C311 126(3) . . ?
C309 C310 C311 128(3) . . ?
C316 C311 C312 122(2) . . ?
C316 C311 C310 116(2) . . ?
C312 C311 C310 122(3) . . ?
C313 C312 C311 120(3) . . ?
C313 C312 C317 107(2) . . ?
C311 C312 C317 132(3) . . ?
C320 C313 C312 124(2) . . ?
C320 C313 C314 120.6(18) . . ?
C312 C313 C314 115.4(19) . . ?
C315 C314 C313 125.0(15) . . ?
C315 C314 C321 114.8(19) . . ?
C313 C314 C321 120.2(18) . . ?
C314 C315 C316 114(2) . . ?
C314 C315 H315 123.1 . . ?
C316 C315 H315 123.1 . . ?
C311 C316 C315 123(2) . . ?
C311 C316 H316 118.6 . . ?
C315 C316 H316 118.6 . . ?
C318 C317 C312 123(3) . . ?
C318 C317 H317 118.3 . . ?
C312 C317 H317 118.3 . . ?
C319 C318 C317 127(3) . . ?
C319 C318 H318 116.6 . . ?
C317 C318 H318 116.6 . . ?
C318 C319 C320 115(3) . . ?
C318 C319 H319 122.7 . . ?
C320 C319 H319 122.7 . . ?
C319 C320 C313 124(2) . . ?
C319 C320 H320 118.2 . . ?
C313 C320 H320 118.2 . . ?
O302 C321 N302 117(3) . . ?
O302 C321 C314 128(3) . . ?
N302 C321 C314 115.1(16) . . ?
N302 C322 C323 112.6(13) . . ?
N302 C322 H32A 109.1 . . ?
C323 C322 H32A 109.1 . . ?
N302 C322 H32B 109.1 . . ?
C323 C322 H32B 109.1 . . ?
H32A C322 H32B 107.8 . . ?
O303 C323 N303 122.5(12) . . ?
O303 C323 C322 120.0(12) . . ?
N303 C323 C322 117.3(11) . . ?
F307 C325 F309 112.0(15) . . ?
F307 C325 F308 108.4(12) . . ?
F309 C325 F308 107.0(9) . . ?
F307 C325 C023 112.1(9) . . ?
F309 C325 C023 110.6(12) . . ?
F308 C325 C023 106.3(15) . . ?
F304 C326 F306 104(2) . . ?
F304 C326 F305 107(2) . . ?
F306 C326 F305 109(2) . . ?
F304 C326 C308 116(2) . . ?
F306 C326 C308 110(2) . . ?
F305 C326 C308 110(2) . . ?
O351 C351 C354 105.3(14) . . ?
O351 C351 C303 113.9(14) . . ?
C354 C351 C303 108.8(12) . . ?
O351 C351 C352 108.8(18) . . ?
C354 C351 C352 105.6(15) . . ?
C303 C351 C352 113.8(17) . . ?
C353 C352 C351 91.9(19) . . ?
C353 C352 H35A 113.3 . . ?
C351 C352 H35A 113.3 . . ?
C353 C352 H35B 113.3 . . ?
C351 C352 H35B 113.3 . . ?
H35A C352 H35B 110.6 . . ?
N351 C353 C355 124.5(17) . . ?
N351 C353 C352 118(2) . . ?
C355 C353 C352 117.5(18) . . ?
F353 C354 F352 106.4(12) . . ?
F353 C354 F351 105.6(11) . . ?
F352 C354 F351 104.8(13) . . ?
F353 C354 C351 114.8(13) . . ?
F352 C354 C351 113.1(12) . . ?
F351 C354 C351 111.4(12) . . ?
C364 C355 C356 121.2(19) . . ?
C364 C355 C353 116.3(15) . . ?
C356 C355 C353 122.6(15) . . ?
C357 C356 C355 120.3(18) . . ?
C357 C356 C361 122.8(16) . . ?
C355 C356 C361 116.5(15) . . ?
C356 C357 C358 116.9(14) . . ?
C356 C357 H357 121.6 . . ?
C358 C357 H357 121.6 . . ?
C359 C358 C357 122.2(13) . . ?
C359 C358 H358 118.9 . . ?
C357 C358 H358 118.9 . . ?
C358 C359 C360 119.7(17) . . ?
C358 C359 H359 120.1 . . ?
C360 C359 H359 120.1 . . ?
C361 C360 C359 122.6(15) . . ?
C361 C360 H360 118.7 . . ?
C359 C360 H360 118.7 . . ?
C360 C361 C362 124.7(13) . . ?
C360 C361 C356 115.4(13) . . ?
C362 C361 C356 119.2(11) . . ?
C363 C362 C361 120.3(11) . . ?
C363 C362 C365 119.3(11) . . ?
C361 C362 C365 120.3(10) . . ?
C364 C363 C362 121.2(11) . . ?
C364 C363 H363 119.4 . . ?
C362 C363 H363 119.4 . . ?
C363 C364 C355 121.0(14) . . ?
C363 C364 H364 119.5 . . ?
C355 C364 H364 119.5 . . ?
O352 C365 N352 121.6(14) . . ?
O352 C365 C362 124.4(12) . . ?
N352 C365 C362 114.0(17) . . ?
N352 C366 C367 111.5(9) . . ?
N352 C366 H36A 109.3 . . ?
C367 C366 H36A 109.3 . . ?
N352 C366 H36B 109.3 . . ?
C367 C366 H36B 109.3 . . ?
H36A C366 H36B 108.0 . . ?
O353 C367 N353 120.6(10) . . ?
O353 C367 C366 123.9(9) . . ?
N353 C367 C366 115.5(8) . . ?
N303 C368 C369 95(2) . . ?
N303 C368 H36C 112.7 . . ?
C369 C368 H36C 112.7 . . ?
N303 C368 H36D 112.7 . . ?
C369 C368 H36D 112.7 . . ?
H36C C368 H36D 110.2 . . ?
F354 C369 F355 112(2) . . ?
F354 C369 F356 109(3) . . ?
F355 C369 F356 108(2) . . ?
F354 C369 C368 117(3) . . ?
F355 C369 C368 102(2) . . ?
F356 C369 C368 107(2) . . ?
N101 O101 C108 108.5(10) . . ?
C111 N101 O101 112.1(13) . . ?
C122 N102 C123 118.3(12) . . ?
C122 N102 H102 120.8 . . ?
C123 N102 H102 120.8 . . ?
C124 N103 C125 120.1(13) . . ?
C124 N103 H103 119.9 . . ?
C125 N103 H103 119.9 . . ?
F102 C101 F101 128(2) . . ?
F102 C101 F103 95.2(17) . . ?
F101 C101 F103 96.4(17) . . ?
F102 C101 C102 118(2) . . ?
F101 C101 C102 107.0(16) . . ?
F103 C101 C102 105.9(17) . . ?
C103 C102 C107 124.4(19) . . ?
C103 C102 C101 116.7(18) . . ?
C107 C102 C101 118.9(16) . . ?
C102 C103 C104 121.1(17) . . ?
C102 C103 H10A 119.4 . . ?
C104 C103 H10A 119.4 . . ?
C103 C104 C105 115.6(14) . . ?
C103 C104 Cl10 124.5(15) . . ?
C105 C104 Cl10 119.8(12) . . ?
C106 C105 C104 121.1(16) . . ?
C106 C105 H105 119.4 . . ?
C104 C105 H105 119.4 . . ?
C105 C106 C107 120.6(17) . . ?
C105 C106 C108 120.1(18) . . ?
C107 C106 C108 119.4(14) . . ?
C106 C107 C102 117.0(16) . . ?
C106 C107 H107 121.5 . . ?
C102 C107 H107 121.5 . . ?
O101 C108 C110 103.7(11) . . ?
O101 C108 C109 107.0(12) . . ?
C110 C108 C109 108.2(10) . . ?
O101 C108 C106 109.5(11) . . ?
C110 C108 C106 116.2(13) . . ?
C109 C108 C106 111.6(13) . . ?
F104 C109 F106 109.8(12) . . ?
F104 C109 F105 108.5(16) . . ?
F106 C109 F105 107.5(16) . . ?
F104 C109 C108 109.8(17) . . ?
F106 C109 C108 111.1(14) . . ?
F105 C109 C108 110.1(11) . . ?
C111 C110 C108 101.0(11) . . ?
C111 C110 H11A 111.6 . . ?
C108 C110 H11A 111.6 . . ?
C111 C110 H11B 111.6 . . ?
C108 C110 H11B 111.6 . . ?
H11A C110 H11B 109.4 . . ?
N101 C111 C112 128.8(14) . . ?
N101 C111 C110 112.7(12) . . ?
C112 C111 C110 118.3(11) . . ?
C113 C112 C117 121.7(12) . . ?
C113 C112 C111 118.5(12) . . ?
C117 C112 C111 119.7(13) . . ?
C112 C113 C114 122.0(13) . . ?
C112 C113 H113 119.0 . . ?
C114 C113 H113 119.0 . . ?
C113 C114 C115 120.0(12) . . ?
C113 C114 H114 120.0 . . ?
C115 C114 H114 120.0 . . ?
C114 C115 C116 118.9(11) . . ?
C114 C115 C122 119.7(11) . . ?
C116 C115 C122 121.3(11) . . ?
C115 C116 C121 122.4(12) . . ?
C115 C116 C117 121.4(11) . . ?
C121 C116 C117 116.1(13) . . ?
C118 C117 C112 126.8(12) . . ?
C118 C117 C116 117.7(12) . . ?
C112 C117 C116 115.5(11) . . ?
C119 C118 C117 125.4(13) . . ?
C119 C118 H118 117.3 . . ?
C117 C118 H118 117.3 . . ?
C118 C119 C120 118.2(12) . . ?
C118 C119 H119 120.9 . . ?
C120 C119 H119 120.9 . . ?
C121 C120 C119 119.3(10) . . ?
C121 C120 H120 120.4 . . ?
C119 C120 H120 120.4 . . ?
C120 C121 C116 123.3(12) . . ?
C120 C121 H121 118.4 . . ?
C116 C121 H121 118.4 . . ?
O102 C122 N102 123.5(15) . . ?
O102 C122 C115 122.2(16) . . ?
N102 C122 C115 113.8(11) . . ?
N102 C123 C124 117.8(13) . . ?
N102 C123 H12A 107.9 . . ?
C124 C123 H12A 107.9 . . ?
N102 C123 H12B 107.9 . . ?
C124 C123 H12B 107.9 . . ?
H12A C123 H12B 107.2 . . ?
O103 C124 N103 125.0(15) . . ?
O103 C124 C123 120.0(13) . . ?
N103 C124 C123 114.8(11) . . ?
C126 C125 N103 120.7(15) . . ?
C126 C125 H12C 107.2 . . ?
N103 C125 H12C 107.2 . . ?
C126 C125 H12D 107.2 . . ?
N103 C125 H12D 107.2 . . ?
H12C C125 H12D 106.8 . . ?
F109 C126 C125 122.1(16) . . ?
F109 C126 F107 101.5(14) . . ?
C125 C126 F107 116.2(14) . . ?
F109 C126 F108 102.6(13) . . ?
C125 C126 F108 112.2(15) . . ?
F107 C126 F108 99.0(13) . . ?
N201 O201 C208 108.7(12) . . ?
C211 N201 O201 109.9(14) . . ?
C222 N202 C223 123.6(14) . . ?
C222 N202 H202 118.2 . . ?
C223 N202 H202 118.2 . . ?
C225 N203 C224 135.1(12) . . ?
C225 N203 H20A 112.4 . . ?
C224 N203 H20A 112.4 . . ?
F202 C201 F201 106(3) . . ?
F202 C201 C202 123(3) . . ?
F201 C201 C202 116(3) . . ?
F202 C201 F203 94(2) . . ?
F201 C201 F203 105(2) . . ?
C202 C201 F203 109(2) . . ?
C207 C202 C203 120(2) . . ?
C207 C202 C201 118(2) . . ?
C203 C202 C201 122(2) . . ?
C204 C203 C202 119.2(19) . . ?
C204 C203 H203 120.4 . . ?
C202 C203 H203 120.4 . . ?
C205 C204 C203 119(2) . . ?
C205 C204 Cl20 123.8(19) . . ?
C203 C204 Cl20 116.7(18) . . ?
C204 C205 C206 123(2) . . ?
C204 C205 H205 118.6 . . ?
C206 C205 H205 118.6 . . ?
C207 C206 C205 119.5(19) . . ?
C207 C206 C208 122.4(19) . . ?
C205 C206 C208 118(2) . . ?
C202 C207 C206 119.2(19) . . ?
C202 C207 H207 120.4 . . ?
C206 C207 H207 120.4 . . ?
C206 C208 O201 110.0(15) . . ?
C206 C208 C209 109.6(16) . . ?
O201 C208 C209 104.9(15) . . ?
C206 C208 C210 115.2(15) . . ?
O201 C208 C210 104.3(13) . . ?
C209 C208 C210 112.1(14) . . ?
F206 C209 F205 110(2) . . ?
F206 C209 F204 105.1(18) . . ?
F205 C209 F204 106(2) . . ?
F206 C209 C208 114(2) . . ?
F205 C209 C208 111.4(17) . . ?
F204 C209 C208 110(2) . . ?
C211 C210 C208 100.2(15) . . ?
C211 C210 H21A 111.7 . . ?
C208 C210 H21A 111.7 . . ?
C211 C210 H21B 111.7 . . ?
C208 C210 H21B 111.7 . . ?
H21A C210 H21B 109.5 . . ?
N201 C211 C212 123.6(18) . . ?
N201 C211 C210 112.8(14) . . ?
C212 C211 C210 123.6(19) . . ?
C213 C212 C217 119.9(16) . . ?
C213 C212 C211 113.7(16) . . ?
C217 C212 C211 126.4(17) . . ?
C212 C213 C214 121.9(17) . . ?
C212 C213 H213 119.1 . . ?
C214 C213 H213 119.1 . . ?
C215 C214 C213 120.2(16) . . ?
C215 C214 H214 119.9 . . ?
C213 C214 H214 119.9 . . ?
C214 C215 C216 118.4(15) . . ?
C214 C215 C222 117.7(18) . . ?
C216 C215 C222 123.8(16) . . ?
C217 C216 C215 121.1(16) . . ?
C217 C216 C221 117.8(16) . . ?
C215 C216 C221 121.1(16) . . ?
C216 C217 C218 119.1(16) . . ?
C216 C217 C212 118.3(16) . . ?
C218 C217 C212 122.5(15) . . ?
C219 C218 C217 122.3(16) . . ?
C219 C218 H218 118.9 . . ?
C217 C218 H218 118.9 . . ?
C218 C219 C220 116.1(17) . . ?
C218 C219 H219 122.0 . . ?
C220 C219 H219 122.0 . . ?
C221 C220 C219 126.6(19) . . ?
C221 C220 H220 116.7 . . ?
C219 C220 H220 116.7 . . ?
C220 C221 C216 118.1(17) . . ?
C220 C221 H221 121.0 . . ?
C216 C221 H221 121.0 . . ?
O202 C222 N202 120.3(16) . . ?
O202 C222 C215 125.1(15) . . ?
N202 C222 C215 114.3(12) . . ?
C224 C223 N202 116.1(15) . . ?
C224 C223 H22A 108.3 . . ?
N202 C223 H22A 108.3 . . ?
C224 C223 H22B 108.3 . . ?
N202 C223 H22B 108.3 . . ?
H22A C223 H22B 107.4 . . ?
C223 C224 O203 126.8(15) . . ?
C223 C224 N203 124.3(13) . . ?
O203 C224 N203 108.9(16) . . ?
C226 C225 N203 115.2(12) . . ?
C226 C225 H22C 108.5 . . ?
N203 C225 H22C 108.5 . . ?
C226 C225 H22D 108.5 . . ?
N203 C225 H22D 108.5 . . ?
H22C C225 H22D 107.5 . . ?
F209 C226 F207 108.4(16) . . ?
F209 C226 F208 104.5(16) . . ?
F207 C226 F208 101.8(13) . . ?
F209 C226 C225 116.1(13) . . ?
F207 C226 C225 112.6(14) . . ?
F208 C226 C225 112.2(14) . . ?
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
Cl01 C301 1.708(7) . ?
F301 C307 1.296(10) . ?
F302 C307 1.352(13) . ?
F303 C307 1.255(11) . ?
F304 C326 1.28(3) . ?
F305 C326 1.39(3) . ?
F306 C326 1.32(3) . ?
F307 C325 1.261(17) . ?
F308 C325 1.386(14) . ?
F309 C325 1.322(16) . ?
F351 C354 1.371(15) . ?
F352 C354 1.33(2) . ?
F353 C354 1.317(18) . ?
F354 C369 1.20(3) . ?
F355 C369 1.32(3) . ?
F356 C369 1.44(3) . ?
O301 N301 1.48(3) . ?
O301 C308 1.51(3) . ?
O302 C321 1.17(2) . ?
O303 C323 1.239(17) . ?
O351 N351 1.40(3) . ?
O351 C351 1.462(16) . ?
O352 C365 1.21(2) . ?
O353 C367 1.225(11) . ?
N301 C310 1.22(4) . ?
N302 C321 1.34(3) . ?
N302 C322 1.459(17) . ?
N302 H30A 0.8800 . ?
N303 C323 1.41(2) . ?
N303 C368 1.485(18) . ?
N303 H303 0.8800 . ?
N351 C353 1.30(3) . ?
N352 C365 1.326(18) . ?
N352 C366 1.443(15) . ?
N352 H352 0.8800 . ?
N353 C023 1.259(18) . ?
N353 C367 1.371(15) . ?
N353 H353 0.8800 . ?
C023 C325 1.53(2) . ?
C023 H02A 0.9900 . ?
C023 H02B 0.9900 . ?
C301 C306 1.365(11) . ?
C301 C302 1.416(8) . ?
C302 C303 1.356(10) . ?
C302 H302 0.9500 . ?
C303 C304 1.358(11) . ?
C303 C308 1.49(3) . ?
C303 C351 1.57(2) . ?
C304 C305 1.415(10) . ?
C304 H304 0.9500 . ?
C305 C306 1.403(11) . ?
C305 C307 1.510(13) . ?
C306 H306 0.9500 . ?
C308 C309 1.39(5) . ?
C308 C326 1.47(4) . ?
C309 C310 1.38(5) . ?
C309 H30B 0.9900 . ?
C309 H30C 0.9900 . ?
C310 C311 1.50(4) . ?
C311 C316 1.34(4) . ?
C311 C312 1.42(4) . ?
C312 C313 1.41(4) . ?
C312 C317 1.53(4) . ?
C313 C320 1.39(3) . ?
C313 C314 1.47(3) . ?
C314 C315 1.41(2) . ?
C314 C321 1.50(3) . ?
C315 C316 1.47(3) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C317 C318 1.31(5) . ?
C317 H317 0.9500 . ?
C318 C319 1.29(4) . ?
C318 H318 0.9500 . ?
C319 C320 1.39(4) . ?
C319 H319 0.9500 . ?
C320 H320 0.9500 . ?
C322 C323 1.514(17) . ?
C322 H32A 0.9900 . ?
C322 H32B 0.9900 . ?
C351 C354 1.53(2) . ?
C351 C352 1.64(4) . ?
C352 C353 1.63(4) . ?
C352 H35A 0.9900 . ?
C352 H35B 0.9900 . ?
C353 C355 1.48(3) . ?
C355 C364 1.40(2) . ?
C355 C356 1.42(2) . ?
C356 C357 1.39(2) . ?
C356 C361 1.50(3) . ?
C357 C358 1.43(2) . ?
C357 H357 0.9500 . ?
C358 C359 1.39(2) . ?
C358 H358 0.9500 . ?
C359 C360 1.41(2) . ?
C359 H359 0.9500 . ?
C360 C361 1.390(19) . ?
C360 H360 0.9500 . ?
C361 C362 1.409(19) . ?
C362 C363 1.394(15) . ?
C362 C365 1.46(2) . ?
C363 C364 1.38(2) . ?
C363 H363 0.9500 . ?
C364 H364 0.9500 . ?
C366 C367 1.479(15) . ?
C366 H36A 0.9900 . ?
C366 H36B 0.9900 . ?
C368 C369 1.53(2) . ?
C368 H36C 0.9900 . ?
C368 H36D 0.9900 . ?
Cl10 C104 1.71(2) . ?
F101 C101 1.42(3) . ?
F102 C101 1.15(3) . ?
F103 C101 1.45(3) . ?
F104 C109 1.32(3) . ?
F105 C109 1.36(2) . ?
F106 C109 1.326(19) . ?
F107 C126 1.410(17) . ?
F108 C126 1.422(15) . ?
F109 C126 1.265(15) . ?
O101 N101 1.398(15) . ?
O101 C108 1.442(19) . ?
O102 C122 1.223(13) . ?
O103 C124 1.227(13) . ?
N101 C111 1.240(18) . ?
N102 C122 1.32(2) . ?
N102 C123 1.45(2) . ?
N102 H102 0.8800 . ?
N103 C124 1.314(15) . ?
N103 C125 1.490(14) . ?
N103 H103 0.8800 . ?
C101 C102 1.50(3) . ?
C102 C103 1.29(3) . ?
C102 C107 1.44(3) . ?
C103 C104 1.44(2) . ?
C103 H10A 0.9500 . ?
C104 C105 1.48(3) . ?
C105 C106 1.38(2) . ?
C105 H105 0.9500 . ?
C106 C107 1.40(3) . ?
C106 C108 1.55(2) . ?
C107 H107 0.9500 . ?
C108 C110 1.536(19) . ?
C108 C109 1.55(2) . ?
C110 C111 1.49(2) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.467(18) . ?
C112 C113 1.359(18) . ?
C112 C117 1.446(19) . ?
C113 C114 1.382(18) . ?
C113 H113 0.9500 . ?
C114 C115 1.409(18) . ?
C114 H114 0.9500 . ?
C115 C116 1.414(17) . ?
C115 C122 1.53(2) . ?
C116 C121 1.450(16) . ?
C116 C117 1.447(18) . ?
C117 C118 1.393(17) . ?
C118 C119 1.358(17) . ?
C118 H118 0.9500 . ?
C119 C120 1.421(18) . ?
C119 H119 0.9500 . ?
C120 C121 1.367(17) . ?
C120 H120 0.9500 . ?
C121 H121 0.9500 . ?
C123 C124 1.49(2) . ?
C123 H12A 0.9900 . ?
C123 H12B 0.9900 . ?
C125 C126 1.27(2) . ?
C125 H12C 0.9900 . ?
C125 H12D 0.9900 . ?
Cl20 C204 1.67(3) . ?
F201 C201 1.27(4) . ?
F202 C201 1.23(4) . ?
F203 C201 1.48(4) . ?
F204 C209 1.38(4) . ?
F205 C209 1.37(3) . ?
F206 C209 1.27(2) . ?
F207 C226 1.334(15) . ?
F208 C226 1.359(16) . ?
F209 C226 1.308(16) . ?
O201 N201 1.383(18) . ?
O201 C208 1.49(2) . ?
O202 C222 1.207(14) . ?
O203 C224 1.348(15) . ?
N201 C211 1.32(3) . ?
N202 C222 1.40(2) . ?
N202 C223 1.44(2) . ?
N202 H202 0.8800 . ?
N203 C225 1.494(16) . ?
N203 C224 1.52(2) . ?
N203 H20A 0.8800 . ?
C201 C202 1.46(4) . ?
C202 C207 1.38(3) . ?
C202 C203 1.44(3) . ?
C203 C204 1.43(3) . ?
C203 H203 0.9500 . ?
C204 C205 1.31(3) . ?
C205 C206 1.42(3) . ?
C205 H205 0.9500 . ?
C206 C207 1.40(3) . ?
C206 C208 1.47(3) . ?
C207 H207 0.9500 . ?
C208 C209 1.51(3) . ?
C208 C210 1.53(2) . ?
C210 C211 1.51(3) . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 C212 1.47(2) . ?
C212 C213 1.34(2) . ?
C212 C217 1.46(2) . ?
C213 C214 1.40(2) . ?
C213 H213 0.9500 . ?
C214 C215 1.39(2) . ?
C214 H214 0.9500 . ?
C215 C216 1.44(2) . ?
C215 C222 1.51(2) . ?
C216 C217 1.37(2) . ?
C216 C221 1.46(3) . ?
C217 C218 1.40(2) . ?
C218 C219 1.36(2) . ?
C218 H218 0.9500 . ?
C219 C220 1.36(2) . ?
C219 H219 0.9500 . ?
C220 C221 1.29(3) . ?
C220 H220 0.9500 . ?
C221 H221 0.9500 . ?
C223 C224 1.32(3) . ?
C223 H22A 0.9900 . ?
C223 H22B 0.9900 . ?
C225 C226 1.396(18) . ?
C225 H22C 0.9900 . ?
C225 H22D 0.9900 . ?
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
C308_b O301_b N301_b C310_b -2(3) . . . . ?
C351 O351 N351 C353 -10(2) . . . . ?
C367 N353 C023 C325 -87.2(15) . . . . ?
C306 C301 C302 C303 -0.1(8) . . . . ?
Cl01 C301 C302 C303 179.0(4) . . . . ?
C301 C302 C303 C304 1.1(8) . . . . ?
C301 C302 C303 C308 172.5(14) . . . . ?
C301 C302 C303 C351 -179.6(9) . . . . ?
C302 C303 C304 C305 -2.7(9) . . . . ?
C308 C303 C304 C305 -175.6(13) . . . . ?
C351 C303 C304 C305 178.0(10) . . . . ?
C303 C304 C305 C306 3.3(9) . . . . ?
C303 C304 C305 C307 -176.4(7) . . . . ?
C302 C301 C306 C305 0.7(9) . . . . ?
Cl01 C301 C306 C305 -178.4(4) . . . . ?
C304 C305 C306 C301 -2.3(9) . . . . ?
C307 C305 C306 C301 177.5(6) . . . . ?
C306 C305 C307 F303 -71.0(11) . . . . ?
C304 C305 C307 F303 108.7(10) . . . . ?
C306 C305 C307 F301 54.9(10) . . . . ?
C304 C305 C307 F301 -125.4(9) . . . . ?
C306 C305 C307 F302 174.6(8) . . . . ?
C304 C305 C307 F302 -5.7(12) . . . . ?
C302 C303 C308 C309 128(3) . . . . ?
C304 C303 C308 C309 -60(3) . . . . ?
C351 C303 C308 C309 101(7) . . . . ?
C302 C303 C308 C326 -83(2) . . . . ?
C304 C303 C308 C326 89(2) . . . . ?
C351 C303 C308 C326 -109(8) . . . . ?
C302 C303 C308 O301 28(2) . . . . ?
C304 C303 C308 O301 -159.7(13) . . . . ?
C351 C303 C308 O301 1(5) . . . . ?
N301 O301 C308 C309 17(2) . . . . ?
N301 O301 C308 C326 -105(2) . . . . ?
N301 O301 C308 C303 139.5(18) . . . . ?
C326 C308 C309 C310 81(4) . . . . ?
C303 C308 C309 C310 -132(2) . . . . ?
O301 C308 C309 C310 -28(3) . . . . ?
O301 N301 C310 C309 -14(3) . . . . ?
O301 N301 C310 C311 -179(2) . . . . ?
C308 C309 C310 N301 30(4) . . . . ?
C308 C309 C310 C311 -165(3) . . . . ?
N301 C310 C311 C316 165(3) . . . . ?
C309 C310 C311 C316 3(4) . . . . ?
N301 C310 C311 C312 -15(4) . . . . ?
C309 C310 C311 C312 -177(3) . . . . ?
C316 C311 C312 C313 -4(4) . . . . ?
C310 C311 C312 C313 177(2) . . . . ?
C316 C311 C312 C317 -179(3) . . . . ?
C310 C311 C312 C317 2(4) . . . . ?
C311 C312 C313 C320 -178.3(19) . . . . ?
C317 C312 C313 C320 -2(3) . . . . ?
C311 C312 C313 C314 7(3) . . . . ?
C317 C312 C313 C314 -177.1(16) . . . . ?
C320 C313 C314 C315 179.1(13) . . . . ?
C312 C313 C314 C315 -6(2) . . . . ?
C320 C313 C314 C321 -2(2) . . . . ?
C312 C313 C314 C321 173.2(17) . . . . ?
C313 C314 C315 C316 1.3(18) . . . . ?
C321 C314 C315 C316 -177.7(13) . . . . ?
C312 C311 C316 C315 -1(3) . . . . ?
C310 C311 C316 C315 178.4(18) . . . . ?
C314 C315 C316 C311 2(2) . . . . ?
C313 C312 C317 C318 -2(3) . . . . ?
C311 C312 C317 C318 174(3) . . . . ?
C312 C317 C318 C319 4(5) . . . . ?
C317 C318 C319 C320 -1(4) . . . . ?
C318 C319 C320 C313 -3(3) . . . . ?
C312 C313 C320 C319 5(3) . . . . ?
C314 C313 C320 C319 179.4(19) . . . . ?
C322 N302 C321 O302 -1(2) . . . . ?
C322 N302 C321 C314 177.1(12) . . . . ?
C315 C314 C321 O302 131(2) . . . . ?
C313 C314 C321 O302 -48(2) . . . . ?
C315 C314 C321 N302 -46.5(17) . . . . ?
C313 C314 C321 N302 134.4(16) . . . . ?
C321 N302 C322 C323 -67(2) . . . . ?
C368 N303 C323 O303 -23(4) . . . . ?
C368 N303 C323 C322 163(2) . . . . ?
N302 C322 C323 O303 -40(3) . . . . ?
N302 C322 C323 N303 135(2) . . . . ?
N353 C023 C325 F307 61.3(16) . . . . ?
N353 C023 C325 F309 -64.5(14) . . . . ?
N353 C023 C325 F308 179.7(10) . . . . ?
C309 C308 C326 F304 -160(3) . . . . ?
C303 C308 C326 F304 50(3) . . . . ?
O301 C308 C326 F304 -57(3) . . . . ?
C309 C308 C326 F306 82(3) . . . . ?
C303 C308 C326 F306 -68(2) . . . . ?
O301 C308 C326 F306 -175.6(18) . . . . ?
C309 C308 C326 F305 -39(4) . . . . ?
C303 C308 C326 F305 171(2) . . . . ?
O301 C308 C326 F305 64(3) . . . . ?
N351 O351 C351 C354 -98.9(16) . . . . ?
N351 O351 C351 C303 142.0(15) . . . . ?
N351 O351 C351 C352 14(2) . . . . ?
C302 C303 C351 O351 32.9(17) . . . . ?
C304 C303 C351 O351 -147.8(11) . . . . ?
C308 C303 C351 O351 -170(8) . . . . ?
C302 C303 C351 C354 -84.2(12) . . . . ?
C304 C303 C351 C354 95.1(13) . . . . ?
C308 C303 C351 C354 73(6) . . . . ?
C302 C303 C351 C352 158.4(14) . . . . ?
C304 C303 C351 C352 -22(2) . . . . ?
C308 C303 C351 C352 -44(6) . . . . ?
O351 C351 C352 C353 -11(2) . . . . ?
C354 C351 C352 C353 101.5(16) . . . . ?
C303 C351 C352 C353 -139.3(15) . . . . ?
O351 N351 C353 C355 175(2) . . . . ?
O351 N351 C353 C352 1(3) . . . . ?
C351 C352 C353 N351 6(2) . . . . ?
C351 C352 C353 C355 -168.4(19) . . . . ?
O351 C351 C354 F353 -58.9(16) . . . . ?
C303 C351 C354 F353 63.5(15) . . . . ?
C352 C351 C354 F353 -174.0(17) . . . . ?
O351 C351 C354 F352 63.4(17) . . . . ?
C303 C351 C354 F352 -174.1(11) . . . . ?
C352 C351 C354 F352 -51.6(19) . . . . ?
O351 C351 C354 F351 -178.8(14) . . . . ?
C303 C351 C354 F351 -56.4(16) . . . . ?
C352 C351 C354 F351 66.1(19) . . . . ?
N351 C353 C355 C364 175(2) . . . . ?
C352 C353 C355 C364 -10(3) . . . . ?
N351 C353 C355 C356 -4(3) . . . . ?
C352 C353 C355 C356 171(2) . . . . ?
C364 C355 C356 C357 178(2) . . . . ?
C353 C355 C356 C357 -3(3) . . . . ?
C364 C355 C356 C361 5(3) . . . . ?
C353 C355 C356 C361 -175.8(19) . . . . ?
C355 C356 C357 C358 -178.7(19) . . . . ?
C361 C356 C357 C358 -6(3) . . . . ?
C356 C357 C358 C359 0(3) . . . . ?
C357 C358 C359 C360 4(3) . . . . ?
C358 C359 C360 C361 -2(3) . . . . ?
C359 C360 C361 C362 -173.4(17) . . . . ?
C359 C360 C361 C356 -3(2) . . . . ?
C357 C356 C361 C360 8(3) . . . . ?
C355 C356 C361 C360 -179.5(17) . . . . ?
C357 C356 C361 C362 178.5(17) . . . . ?
C355 C356 C361 C362 -9(3) . . . . ?
C360 C361 C362 C363 175.1(14) . . . . ?
C356 C361 C362 C363 5(2) . . . . ?
C360 C361 C362 C365 -5(2) . . . . ?
C356 C361 C362 C365 -174.8(16) . . . . ?
C361 C362 C363 C364 2(2) . . . . ?
C365 C362 C363 C364 -177.8(15) . . . . ?
C362 C363 C364 C355 -6(2) . . . . ?
C356 C355 C364 C363 2(3) . . . . ?
C353 C355 C364 C363 -177.1(17) . . . . ?
C366 N352 C365 O352 -5.1(19) . . . . ?
C366 N352 C365 C362 177.6(11) . . . . ?
C363 C362 C365 O352 132.9(13) . . . . ?
C361 C362 C365 O352 -47(2) . . . . ?
C363 C362 C365 N352 -49.9(18) . . . . ?
C361 C362 C365 N352 130.3(13) . . . . ?
C365 N352 C366 C367 -72.5(13) . . . . ?
C023 N353 C367 O353 -6.9(18) . . . . ?
C023 N353 C367 C366 175.0(12) . . . . ?
N352 C366 C367 O353 -25.2(15) . . . . ?
N352 C366 C367 N353 152.9(10) . . . . ?
C323 N303 C368 C369 116(2) . . . . ?
N303 C368 C369 F354 -58(3) . . . . ?
N303 C368 C369 F355 178(2) . . . . ?
N303 C368 C369 F356 65(2) . . . . ?
C108 O101 N101 C111 -6.3(14) . . . . ?
F102 C101 C102 C103 -106(2) . . . . ?
F101 C101 C102 C103 47(2) . . . . ?
F103 C101 C102 C103 148.9(18) . . . . ?
F102 C101 C102 C107 71(3) . . . . ?
F101 C101 C102 C107 -135.8(19) . . . . ?
F103 C101 C102 C107 -34(2) . . . . ?
C107 C102 C103 C104 -4(3) . . . . ?
C101 C102 C103 C104 172.9(16) . . . . ?
C102 C103 C104 C105 2(2) . . . . ?
C102 C103 C104 Cl10 -176.1(15) . . . . ?
C103 C104 C105 C106 0(2) . . . . ?
Cl10 C104 C105 C106 178.2(15) . . . . ?
C104 C105 C106 C107 0(2) . . . . ?
C104 C105 C106 C108 179.4(15) . . . . ?
C105 C106 C107 C102 -3(3) . . . . ?
C108 C106 C107 C102 178.3(17) . . . . ?
C103 C102 C107 C106 5(3) . . . . ?
C101 C102 C107 C106 -172.4(19) . . . . ?
N101 O101 C108 C110 12.6(13) . . . . ?
N101 O101 C108 C109 -101.7(12) . . . . ?
N101 O101 C108 C106 137.2(13) . . . . ?
C105 C106 C108 O101 33(2) . . . . ?
C107 C106 C108 O101 -147.9(16) . . . . ?
C105 C106 C108 C110 150.0(15) . . . . ?
C107 C106 C108 C110 -31(2) . . . . ?
C105 C106 C108 C109 -85.3(18) . . . . ?
C107 C106 C108 C109 93.8(18) . . . . ?
O101 C108 C109 F104 -179.9(12) . . . . ?
C110 C108 C109 F104 68.9(16) . . . . ?
C106 C108 C109 F104 -60.2(16) . . . . ?
O101 C108 C109 F106 58.4(14) . . . . ?
C110 C108 C109 F106 -52.8(16) . . . . ?
C106 C108 C109 F106 178.2(14) . . . . ?
O101 C108 C109 F105 -60.5(17) . . . . ?
C110 C108 C109 F105 -171.8(15) . . . . ?
C106 C108 C109 F105 59.2(19) . . . . ?
O101 C108 C110 C111 -13.6(12) . . . . ?
C109 C108 C110 C111 99.9(13) . . . . ?
C106 C108 C110 C111 -133.7(13) . . . . ?
O101 N101 C111 C112 -178.4(13) . . . . ?
O101 N101 C111 C110 -3.6(14) . . . . ?
C108 C110 C111 N101 11.1(13) . . . . ?
C108 C110 C111 C112 -173.5(11) . . . . ?
N101 C111 C112 C113 161.0(14) . . . . ?
C110 C111 C112 C113 -13.6(17) . . . . ?
N101 C111 C112 C117 -18.0(19) . . . . ?
C110 C111 C112 C117 167.4(11) . . . . ?
C117 C112 C113 C114 -4.6(19) . . . . ?
C111 C112 C113 C114 176.5(12) . . . . ?
C112 C113 C114 C115 8(2) . . . . ?
C113 C114 C115 C116 -8(2) . . . . ?
C113 C114 C115 C122 176.9(14) . . . . ?
C114 C115 C116 C121 -177.0(12) . . . . ?
C122 C115 C116 C121 -2(2) . . . . ?
C114 C115 C116 C117 6.5(19) . . . . ?
C122 C115 C116 C117 -178.8(13) . . . . ?
C113 C112 C117 C118 -179.9(12) . . . . ?
C111 C112 C117 C118 -1.1(17) . . . . ?
C113 C112 C117 C116 2.5(16) . . . . ?
C111 C112 C117 C116 -178.7(11) . . . . ?
C115 C116 C117 C118 178.7(11) . . . . ?
C121 C116 C117 C118 2.0(15) . . . . ?
C115 C116 C117 C112 -3.5(17) . . . . ?
C121 C116 C117 C112 179.8(11) . . . . ?
C112 C117 C118 C119 178.1(11) . . . . ?
C116 C117 C118 C119 -4.3(16) . . . . ?
C117 C118 C119 C120 3.9(16) . . . . ?
C118 C119 C120 C121 -1.2(16) . . . . ?
C119 C120 C121 C116 -0.9(18) . . . . ?
C115 C116 C121 C120 -176.3(12) . . . . ?
C117 C116 C121 C120 0.4(18) . . . . ?
C123 N102 C122 O102 -10(2) . . . . ?
C123 N102 C122 C115 177.8(12) . . . . ?
C114 C115 C122 O102 120.7(15) . . . . ?
C116 C115 C122 O102 -54(2) . . . . ?
C114 C115 C122 N102 -67.0(17) . . . . ?
C116 C115 C122 N102 118.4(15) . . . . ?
C122 N102 C123 C124 -59.2(18) . . . . ?
C125 N103 C124 O103 3(2) . . . . ?
C125 N103 C124 C123 -171.9(13) . . . . ?
N102 C123 C124 O103 -29(2) . . . . ?
N102 C123 C124 N103 145.6(13) . . . . ?
C124 N103 C125 C126 95(2) . . . . ?
N103 C125 C126 F109 -178.4(16) . . . . ?
N103 C125 C126 F107 -54(2) . . . . ?
N103 C125 C126 F108 59(2) . . . . ?
C208 O201 N201 C211 -12.4(16) . . . . ?
F202 C201 C202 C207 -169(3) . . . . ?
F201 C201 C202 C207 -36(3) . . . . ?
F203 C201 C202 C207 83(3) . . . . ?
F202 C201 C202 C203 15(4) . . . . ?
F201 C201 C202 C203 148(2) . . . . ?
F203 C201 C202 C203 -93(3) . . . . ?
C207 C202 C203 C204 4(3) . . . . ?
C201 C202 C203 C204 -180(2) . . . . ?
C202 C203 C204 C205 -4(3) . . . . ?
C202 C203 C204 Cl20 -178.7(18) . . . . ?
C203 C204 C205 C206 2(3) . . . . ?
Cl20 C204 C205 C206 176(2) . . . . ?
C204 C205 C206 C207 0(3) . . . . ?
C204 C205 C206 C208 -178(2) . . . . ?
C203 C202 C207 C206 -2(3) . . . . ?
C201 C202 C207 C206 -178(2) . . . . ?
C205 C206 C207 C202 0(3) . . . . ?
C208 C206 C207 C202 178(2) . . . . ?
C207 C206 C208 O201 -148(2) . . . . ?
C205 C206 C208 O201 30(2) . . . . ?
C207 C206 C208 C209 97(2) . . . . ?
C205 C206 C208 C209 -85(2) . . . . ?
C207 C206 C208 C210 -30(3) . . . . ?
C205 C206 C208 C210 147.9(19) . . . . ?
N201 O201 C208 C206 144.0(16) . . . . ?
N201 O201 C208 C209 -98.2(15) . . . . ?
N201 O201 C208 C210 19.9(14) . . . . ?
C206 C208 C209 F206 -176(2) . . . . ?
O201 C208 C209 F206 66(2) . . . . ?
C210 C208 C209 F206 -47(3) . . . . ?
C206 C208 C209 F205 59(2) . . . . ?
O201 C208 C209 F205 -59(2) . . . . ?
C210 C208 C209 F205 -171.6(19) . . . . ?
C206 C208 C209 F204 -58(2) . . . . ?
O201 C208 C209 F204 -176.1(15) . . . . ?
C210 C208 C209 F204 71.2(18) . . . . ?
C206 C208 C210 C211 -139.2(17) . . . . ?
O201 C208 C210 C211 -18.4(13) . . . . ?
C209 C208 C210 C211 94.6(16) . . . . ?
O201 N201 C211 C212 179.4(14) . . . . ?
O201 N201 C211 C210 -0.7(17) . . . . ?
C208 C210 C211 N201 12.6(16) . . . . ?
C208 C210 C211 C212 -167.5(14) . . . . ?
N201 C211 C212 C213 170.3(15) . . . . ?
C210 C211 C212 C213 -10(2) . . . . ?
N201 C211 C212 C217 -11(2) . . . . ?
C210 C211 C212 C217 169.2(14) . . . . ?
C217 C212 C213 C214 -1(2) . . . . ?
C211 C212 C213 C214 177.9(14) . . . . ?
C212 C213 C214 C215 1(2) . . . . ?
C213 C214 C215 C216 2(2) . . . . ?
C213 C214 C215 C222 -175.2(13) . . . . ?
C214 C215 C216 C217 -5(2) . . . . ?
C222 C215 C216 C217 172.4(14) . . . . ?
C214 C215 C216 C221 176.3(14) . . . . ?
C222 C215 C216 C221 -7(2) . . . . ?
C215 C216 C217 C218 -178.1(13) . . . . ?
C221 C216 C217 C218 1(2) . . . . ?
C215 C216 C217 C212 4(2) . . . . ?
C221 C216 C217 C212 -176.5(13) . . . . ?
C213 C212 C217 C216 -2(2) . . . . ?
C211 C212 C217 C216 179.6(15) . . . . ?
C213 C212 C217 C218 -179.0(14) . . . . ?
C211 C212 C217 C218 2(2) . . . . ?
C216 C217 C218 C219 0(2) . . . . ?
C212 C217 C218 C219 177.5(15) . . . . ?
C217 C218 C219 C220 0(2) . . . . ?
C218 C219 C220 C221 -1(2) . . . . ?
C219 C220 C221 C216 2(2) . . . . ?
C217 C216 C221 C220 -2(2) . . . . ?
C215 C216 C221 C220 177.2(14) . . . . ?
C223 N202 C222 O202 4(3) . . . . ?
C223 N202 C222 C215 178.0(17) . . . . ?
C214 C215 C222 O202 129(2) . . . . ?
C216 C215 C222 O202 -48(3) . . . . ?
C214 C215 C222 N202 -45(2) . . . . ?
C216 C215 C222 N202 138.1(17) . . . . ?
C222 N202 C223 C224 -92(2) . . . . ?
N202 C223 C224 O203 -15(3) . . . . ?
N202 C223 C224 N203 162.8(16) . . . . ?
C225 N203 C224 C223 -163.6(19) . . . . ?
C225 N203 C224 O203 14(3) . . . . ?
C224 N203 C225 C226 93.8(19) . . . . ?
N203 C225 C226 F209 51.8(17) . . . . ?
N203 C225 C226 F207 -74.1(15) . . . . ?
N203 C225 C226 F208 171.9(11) . . . . ?
